lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: MDXJZLUZXYPXEJ-LTGZKZEYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.63, ALogP 9.01, HBA 3, HBD 2, PSA 66.76, QED 0.15
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: RZQIBGXCHZEONC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO-K1 cells by [35S]GTPgammaS guanine nucleotide exchange assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.38, ALogP 3.7, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): CC(C)=CCOc1ccc(CCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: GDBYZGRXGDJMHH-JLHYYAGUSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: GSPXPSPDVBRJRV-JHOKLZQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 497.72, ALogP 2.61, HBA 7, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: JDKVLAUQQJFNTK-JHOKLZQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.27, ALogP 2.66, HBA 7, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: JUPXOEIJARYGJE-JHOKLZQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 450.72, ALogP 2.77, HBA 7, HBD 3, PSA 96.09, QED 0.53
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc4ccccc34)nc(Cl)nc21
InChIKey: BOTLKWAQAFJQRW-KFXXHRTLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.89, ALogP 3.16, HBA 7, HBD 3, PSA 96.09, QED 0.44
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)Nc1ccccc1C(=O)O
InChIKey: HADIJBYYRMCRPA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO-K1 cells by [35S]GTPgammaS guanine nucleotide exchange assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 335.36, ALogP 3.81, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): Nc1ccc2cc(CCC(=O)Nc3ccccc3C(=O)O)ccc2c1
InChIKey: YAFVCQKJCASWOT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO-K1 cells by [35S]GTPgammaS guanine nucleotide exchange assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 334.38, ALogP 3.69, HBA 3, HBD 3, PSA 92.42, QED 0.62
Compound (SMILES): O=Cc1ccc2cc(CCC(=O)Nc3ccccc3C(=O)O)ccc2c1
InChIKey: RMAOMXOKPHPDJW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO-K1 cells by [35S]GTPgammaS guanine nucleotide exchange assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 347.37, ALogP 3.92, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc([C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)cc1OC2(C)C
InChIKey: MMLKSIKVJTUKCI-SSEQUYIASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 380.57, ALogP 6.93, HBA 2, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(ccc(C[C@H]3C[C@@H]4CC[C@]3(C)C4(C)C)c1O)OC2(C)C
InChIKey: KQEZXVRJZQXOKH-KZDWXYJUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.6, ALogP 7.01, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(ccc(C[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)c1O)OC2(C)C
InChIKey: KQEZXVRJZQXOKH-LPXVPRJBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.6, ALogP 7.01, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C
InChIKey: CTNFTPUIYFUXBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma (unknown origin) by competitive TR-FRET assay
Measurement: Kd = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 340.42, ALogP 4.39, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIKey: KERXRLFGJZSNBC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in human T47D cells
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 281.32, ALogP 2.76, HBA 3, HBD 2, PSA 77.91, QED 0.84
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1
InChIKey: ONEBFVOLCNKTSV-LRTDYKAYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.9, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1cccnc1N1CC=C(C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIKey: DYXUIRJHJRVUJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The functional activity of compounds at the TRPV1 receptor was determined by measurement of intracellular Ca2+ levels ([Ca2]i) using the Fluorescence Imaging Plate Reader (FLIPR)TETRA. All compounds were tested over a 12-point one-third-log concentration range. Compound stocks, 10 mM, were prepared in DMSO, and diluted serially across a 384-well plate using a Bravo BenchCel workstation (Agilent Technologies, Santa Clara, Calif.). A stock concentration of capsaicin (10 mM) was made in DMSO, and diluted in D-PBS to a final concentration of 200 nM (4x). On the day prior to the experiment, recombinant HEK293 cells that stably express either human or rat TRPV1 (hTRPV1-3) were removed from tissue culture flasks and plated in growth medium into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.43, ALogP 3.46, HBA 5, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): Cc1c(C(=O)NC(C)COc2ccccc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIKey: DJSWNINDPRRCLC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.54, ALogP 5.03, HBA 5, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): Cc1c(C(=O)N[C@H](C)COc2ccccc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIKey: DJSWNINDPRRCLC-GOSISDBHSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.54, ALogP 5.03, HBA 5, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): Cc1c(C(=O)N[C@@H](C)COc2ccccc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIKey: DJSWNINDPRRCLC-SFHVURJKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.54, ALogP 5.03, HBA 5, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4cccnc34)ccc2Cl)c1
InChIKey: YHKPRNMRRSYRRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT polymerase K103N mutant by SPA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ccncc34)ccc2Cl)c1
InChIKey: KKDFGWKNYMTGFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT polymerase K103N mutant by SPA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4cnccc34)ccc2Cl)c1
InChIKey: BUECGHMIFPUORL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT polymerase K103N mutant by SPA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c1
InChIKey: SVMHTBVIPYVDIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 RT polymerase by SPA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccccc2)cc1O
InChIKey: YPGQBVBJFQCVKA-ORSZPIRQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.49, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): CC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIKey: JCAYGZSCOFMVQK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in human T47D cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 349.42, ALogP 3.85, HBA 4, HBD 2, PSA 77.91, QED 0.74
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1cccs1)OCC(=O)N2
InChIKey: GTAVTWRIXVZPIC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in human T47D cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 363.44, ALogP 3.86, HBA 5, HBD 1, PSA 67.05, QED 0.75
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccncc2)CC1)c1nc2ccccc2n1Cc1ccccc1
InChIKey: PYWXAEINDPWOMN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 454.53, ALogP 2.56, HBA 6, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): CN(Cc1ccc(C2=NCCN2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: SHKZPYVPIUETPG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 480.57, ALogP 2.82, HBA 6, HBD 2, PSA 91.62, QED 0.41
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)ccc2Cl)c1
InChIKey: KXDIHAQCVNNLIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 RT polymerase by SPA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 426.26, ALogP 5.09, HBA 6, HBD 2, PSA 109.84, QED 0.46
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(Cl)cc3)C2)c1)C(=O)O
InChIKey: VAXOCQMUSKBFLO-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 373.84, ALogP 4.24, HBA 4, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2cccc(Cl)c2)c1)C(=O)O
InChIKey: WZMUCGPKYXXIFS-KWJZBXMYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 375.85, ALogP 4.31, HBA 4, HBD 1, PSA 68.12, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccccc2Cl)c1)C(=O)O
InChIKey: ZDEZYNKXCWYEMB-KWJZBXMYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 375.85, ALogP 4.31, HBA 4, HBD 1, PSA 68.12, QED 0.52
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccsc1)OCC(=O)N2
InChIKey: OPPYDCXBDREGJT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in human T47D cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 363.44, ALogP 3.86, HBA 5, HBD 1, PSA 67.05, QED 0.75
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccco1)OCC(=O)N2
InChIKey: WZKWYTSJJZVJLU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor by Gal4-DNA binding domain-hormone receptor LBD one-hybrid assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 3.39, HBA 5, HBD 1, PSA 80.19, QED 0.77
Compound (SMILES): CCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: DOUYVHLXGYRPAP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in human T47D cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.47, ALogP 4.25, HBA 5, HBD 1, PSA 67.05, QED 0.74
Compound (SMILES): CCO[C@H](Cc1cccc(C2=NOC(CCc3ccccc3)C2)c1)C(=O)O
InChIKey: HAMXNMHJIWXEJM-VGAJERRHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.45, ALogP 3.84, HBA 4, HBD 1, PSA 68.12, QED 0.73
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccccc2)c1)C(=O)O
InChIKey: ICVHDFVKDSAVBW-QTKYHAHDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 341.41, ALogP 3.66, HBA 4, HBD 1, PSA 68.12, QED 0.56
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccccc3)C2)c1)C(=O)O
InChIKey: DDXOKUHUAQEPLL-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.39, ALogP 3.58, HBA 4, HBD 1, PSA 68.12, QED 0.84
Compound (SMILES): CCO[C@@H](Cc1cccc(-c2cc(-c3ccccc3)on2)c1)C(=O)O
InChIKey: OITZSTNPUSTLET-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 337.38, ALogP 4.04, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2
InChIKey: LHEMFJILFRTVQP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in human T47D cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 431.54, ALogP 4.95, HBA 6, HBD 1, PSA 67.05, QED 0.5
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1ccco1)(c1ccco1)OCC(=O)N2
InChIKey: IBAKVWWTMBODDP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in human T47D cells
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 399.41, ALogP 4.01, HBA 6, HBD 1, PSA 93.33, QED 0.56
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)OCC(=O)N2
InChIKey: QVCTUHPLHIIYHT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in human T47D cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.48, ALogP 4.82, HBA 4, HBD 1, PSA 67.05, QED 0.52
Compound (SMILES): Cc1ccccc1CN(C[C@H]1CCCN1)C(=O)C(C)Oc1cccc(Cl)c1
InChIKey: BQEIZLKZBLOQNR-UUSAFJCLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.92, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: HBBWAOOGJLRAAQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.66, ALogP 2.79, HBA 6, HBD 0, PSA 64.92, QED 0.5
Compound (SMILES): CCCN(CC(=O)N1CCN(c2ccncc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: ILAQQJWJVACKMN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.62, ALogP 3.68, HBA 6, HBD 0, PSA 74.57, QED 0.37
Compound (SMILES): CCCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: ZCMVVJGHNMLLND-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 516.69, ALogP 3.18, HBA 6, HBD 0, PSA 64.92, QED 0.46
Compound (SMILES): CCO[C@H](Cc1cccc(-c2cc(-c3ccccc3)on2)c1)C(=O)O
InChIKey: OITZSTNPUSTLET-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.38, ALogP 4.04, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(F)cc2)c1)C(=O)O
InChIKey: MRANJVIYPKLHEF-KWJZBXMYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 359.4, ALogP 3.8, HBA 4, HBD 1, PSA 68.12, QED 0.55
Compound (SMILES): O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12
InChIKey: FEGRQUWSKADGSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 433.78, ALogP 5.29, HBA 6, HBD 2, PSA 92.94, QED 0.45
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cc2cccc(OC)c2o1
InChIKey: VYCISUFQCRUMMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARgamma ligand binding domain by FRET assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.49, ALogP 4.15, HBA 8, HBD 2, PSA 119.48, QED 0.38
Compound (SMILES): O=C(O)c1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(N3CCOCC3)cc2)cc1
InChIKey: IGNYDFRVGJRZJE-NDZAJKAJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARgamma ligand binding domain by FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.54, ALogP 5.7, HBA 5, HBD 1, PSA 71.36, QED 0.35
Compound (SMILES): COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(OC)cc2)cc1
InChIKey: CGJFGHMFECCFSZ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of fluorescent pan PPAR agonist form GST-tagged human PPARdelta ligand binding domain by FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 517.54, ALogP 3.86, HBA 7, HBD 1, PSA 114.48, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane by liquid scintillation counting
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1209.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VUSRUVIDWSRKBU-POSUKJBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane by liquid scintillation counting
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1073.33
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: ZVCCFSVAFKRHDP-KWJZBXMYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.85, ALogP 4.31, HBA 4, HBD 1, PSA 68.12, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(Br)cc2)c1)C(=O)O
InChIKey: GWSVRVKPZVYTCS-KWJZBXMYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 420.3, ALogP 4.42, HBA 4, HBD 1, PSA 68.12, QED 0.48
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(I)cc2)c1)C(=O)O
InChIKey: JXBCOGWVDJQERG-KWJZBXMYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 467.3, ALogP 4.26, HBA 4, HBD 1, PSA 68.12, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: ONGCOQNJTQPHEJ-CPUXBYDOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 409.4, ALogP 4.68, HBA 4, HBD 1, PSA 68.12, QED 0.48
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(O)cc2)c1)C(=O)O
InChIKey: MYQBWUXUDGPVBI-ORTNRGLGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 357.41, ALogP 3.37, HBA 5, HBD 2, PSA 88.35, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)o1
InChIKey: PZBREWORDFEWJT-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of NPYY1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 1, PSA 93.9, QED 0.49
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(OS(C)(=O)=O)cc2)c1)C(=O)O
InChIKey: KTBRVDGWQNIOAO-QCBCRBAMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 435.5, ALogP 3, HBA 7, HBD 1, PSA 111.49, QED 0.33
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(OC)cc2)c1)C(=O)O
InChIKey: JUZATUUCGGQIOT-QCBCRBAMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 371.43, ALogP 3.67, HBA 5, HBD 1, PSA 77.35, QED 0.51
Compound (SMILES): CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(C)(C)C)cc2)c1)C(=O)O
InChIKey: YNLLYXSXZYBJED-ALAMRGAJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.52, ALogP 4.96, HBA 4, HBD 1, PSA 68.12, QED 0.48
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(F)cc3)C2)c1)C(=O)O
InChIKey: SHEXHMGVCDIUNB-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 357.38, ALogP 3.72, HBA 4, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(Br)cc3)C2)c1)C(=O)O
InChIKey: YPGXXPHPVGKPLW-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 418.29, ALogP 4.35, HBA 4, HBD 1, PSA 68.12, QED 0.73
Compound (SMILES): Clc1cc(CCN2CCN(c3ccccc3)CC2)cc2[nH]cnc12
InChIKey: CJXJDSLDIVGNBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 340.86, ALogP 3.58, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCc2cc(Cl)c3nc[nH]c3c2)CC1
InChIKey: DPEPWTDRWMJSAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 370.88, ALogP 3.59, HBA 4, HBD 1, PSA 44.39, QED 0.75
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12
InChIKey: VWJYWGYJIDQUEG-DKDOXNMLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 362.42, ALogP 1.98, HBA 6, HBD 2, PSA 93.06, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2cccc(Cl)c2)cc1
InChIKey: QRXMVMCRSAGBBI-XCWJXAQQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=[As]([O-])([O-])c1ccccc1.[Na+].[Na+]
InChIKey: IDQWLYXYOJVSLB-UHFFFAOYSA-L
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 expressed in COS7 cells by CO2 hydration reaction
Measurement: Ki = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 202.04
Compound (SMILES): Cc1nc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)no1
InChIKey: MCZKHQJCBIKESW-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of NPYY1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 1, PSA 93.9, QED 0.49
Compound (SMILES): Cn1nnc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)n1
InChIKey: QDWQZAOLQXFPAV-MRAWUWRDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of NPYY1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.48, HBA 7, HBD 1, PSA 98.58, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(I)cc3)C2)c1)C(=O)O
InChIKey: MEYWXOFHDKSPPL-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 465.29, ALogP 4.19, HBA 4, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(OS(C)(=O)=O)cc3)C2)c1)C(=O)O
InChIKey: JNPBOHQFVOEQCH-ANYOKISRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 433.48, ALogP 2.92, HBA 7, HBD 1, PSA 111.49, QED 0.61
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(OC)cc3)C2)c1)C(=O)O
InChIKey: MHNZLJLTXWIQEE-ANYOKISRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.42, ALogP 3.59, HBA 5, HBD 1, PSA 77.35, QED 0.77
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(c3ccc(C(C)(C)C)cc3)C2)c1)C(=O)O
InChIKey: MNWORBKQJXPNSN-KEKNWZKVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.5, ALogP 4.88, HBA 4, HBD 1, PSA 68.12, QED 0.73
Compound (SMILES): Clc1ccccc1N1CCN(CCc2cc(Cl)c3nc[nH]c3c2)CC1
InChIKey: DQJJHGLWMUCFCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 375.3, ALogP 4.23, HBA 3, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCc3cc(Cl)c4nc[nH]c4c3)CC2)c1
InChIKey: RPQRWAWADINQQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.86, ALogP 4.6, HBA 3, HBD 1, PSA 35.16, QED 0.68
Compound (SMILES): Clc1cc(CCN2CCN(c3ncccn3)CC2)cc2[nH]cnc12
InChIKey: CULFPNBQRAJNAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 342.83, ALogP 2.37, HBA 5, HBD 1, PSA 60.94, QED 0.79
Compound (SMILES): Brc1cc(CCN2CCN(c3ccccc3)CC2)cc2[nH]cnc12
InChIKey: FNBRMLSEYFMCPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 385.31, ALogP 3.69, HBA 3, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCc2cc(Br)c3nc[nH]c3c2)CC1
InChIKey: KWGRVVZSKCENNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 415.33, ALogP 3.7, HBA 4, HBD 1, PSA 44.39, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(N(C[C@H]2CCCN2)C(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1
InChIKey: QRXMVMCRSAGBBI-DNVCBOLYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(N(C[C@H]2CCCN2)C(=O)[C@H](C)Oc2cccc(Cl)c2)cc1
InChIKey: QRXMVMCRSAGBBI-HNAYVOBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): C[C@@H](Oc1cccc(Cl)c1)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1
InChIKey: ONEBFVOLCNKTSV-VQIMIIECSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1
InChIKey: ONEBFVOLCNKTSV-QFBILLFUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.9, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1ccccc1CN(C[C@H]1CCCN1)C(=O)[C@@H](C)Oc1cccc(Cl)c1
InChIKey: BQEIZLKZBLOQNR-YLJYHZDGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.92, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(Cc3ccccc3)C2)c1)C(=O)O
InChIKey: RMJMVMTVRSFGAV-IJHRGXPZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 353.42, ALogP 3.45, HBA 4, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCO[C@@H](Cc1cccc(C2=NOC(CCc3ccccc3)C2)c1)C(=O)O
InChIKey: HAMXNMHJIWXEJM-QWAKEFERSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in african green monkey CV1 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.45, ALogP 3.84, HBA 4, HBD 1, PSA 68.12, QED 0.73
Compound (SMILES): Clc1ccccc1N1CCN(CCc2cc(Br)c3nc[nH]c3c2)CC1
InChIKey: AYZUYABVTNTHBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.75, ALogP 4.34, HBA 3, HBD 1, PSA 35.16, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCc3cc(Br)c4nc[nH]c4c3)CC2)c1
InChIKey: GQNHHRRYMYSEDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 5.77 nM (pChEMBL 8.239999771118164)
Descriptors: MW 453.31, ALogP 4.71, HBA 3, HBD 1, PSA 35.16, QED 0.62
Compound (SMILES): Brc1cc(CCN2CCN(c3ncccn3)CC2)cc2[nH]cnc12
InChIKey: RVUFQKDCHBQVDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 387.29, ALogP 2.48, HBA 5, HBD 1, PSA 60.94, QED 0.75
Compound (SMILES): c1ccc(N2CCN(CCc3ccc4nc[nH]c4c3)CC2)cc1
InChIKey: ZEPZMRXUVAISFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 306.41, ALogP 2.93, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): O=C1NCc2cccc(-c3ccc[nH]3)c21
InChIKey: WKRPBUDNPJYGTO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 198.22, ALogP 1.93, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CN1Cc2cccc(-c3cccn3C(=O)OC(C)(C)C)c2C1=O
InChIKey: VVCZDXMJKPHACT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 3.52, HBA 4, HBD 0, PSA 51.54, QED 0.81
Compound (SMILES): CCN1CCN(CCCOc2ccc3[nH]c(-c4cccc5c4C(=O)NC5)cc3c2)CC1
InChIKey: YUDPJZYRAIXXMD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 418.54, ALogP 3.48, HBA 4, HBD 2, PSA 60.6, QED 0.58
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCCN5CCC(O)CC5)ccc4[nH]3)c21
InChIKey: XFVLOFSAMRZDHH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 405.5, ALogP 3.3, HBA 4, HBD 3, PSA 77.59, QED 0.55
Compound (SMILES): Cc1ccccc1CN(C[C@H]1CCCN1)C(=O)[C@H](C)Oc1cccc(Cl)c1
InChIKey: BQEIZLKZBLOQNR-FXAWDEMLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.92, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)ccc1Cl
InChIKey: LPMQFCAWGLCIQE-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 446.33, ALogP 5.35, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCc3ccc4nc[nH]c4c3)CC2)c1
InChIKey: NTHRQJJWSIUTOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 374.41, ALogP 3.95, HBA 3, HBD 1, PSA 35.16, QED 0.75
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCCO)ccc4[nH]3)c21
InChIKey: IOCFSLNXNXVRSR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.36, ALogP 2.84, HBA 3, HBD 3, PSA 74.35, QED 0.63
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)c21
InChIKey: PNTVOXMDTWOXGG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.47, ALogP 3.94, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCCN5CCCCC5)ccc4[nH]3)c21
InChIKey: MIKXASQPSQODNL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 389.5, ALogP 4.33, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCN5CCOCC5)ccc4[nH]3)c21
InChIKey: OCGVCAPERFIPEC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 377.44, ALogP 2.79, HBA 4, HBD 2, PSA 66.59, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(-c3cccc4c3C(=O)NC4)cc2c1
InChIKey: FUUBYTOMQKCISV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 278.31, ALogP 3.09, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)N[C@@H]1CCc2cc(N3CCCCC3)ccc21
InChIKey: SVYGRCSOIPQXGO-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.48, ALogP 4.36, HBA 3, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): CC(=O)Nc1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc(C(=O)O)c1
InChIKey: BVJPEJMECZQPEE-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.94, ALogP 4.65, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): O=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)ccc1N1CCCC1=O
InChIKey: JQIVPXQYQMWJIR-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.98, ALogP 4.82, HBA 5, HBD 3, PSA 99.1, QED 0.35
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(O)ccc4[nH]3)c21
InChIKey: MVFMGWGTVLENFC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 264.28, ALogP 2.78, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): O=C1NCc2cccc(-c3cc4ccccc4[nH]3)c21
InChIKey: LEXHMAXLGJIDED-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 248.28, ALogP 3.08, HBA 1, HBD 2, PSA 44.89, QED 0.68
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCc5ccccc5)ccc4[nH]3)c21
InChIKey: UIQCZMYFTSFLPQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 21230 nM (pChEMBL 4.670000076293945)
Descriptors: MW 354.41, ALogP 4.66, HBA 2, HBD 2, PSA 54.12, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(-c3cccc4c3C(=O)NC4)nc2c1
InChIKey: NWJXSQTVATYZMG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 279.3, ALogP 2.48, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): NC(=O)c1cccc2c1C(=O)NC2
InChIKey: LTNBJPASIMOEQG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 14340 nM (pChEMBL 4.840000152587891)
Descriptors: MW 176.17, ALogP 0.03, HBA 2, HBD 2, PSA 72.19, QED 0.63