lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1OC2(CCN(CCc3cccc(F)c3)CC2)CN(c2ccccc2)C1=O
InChIKey: BDLPANZXJUPVDU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in channel current at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 382.48, ALogP 3.65, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CYCOQCORURTMQB-BOVVMFHJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1862.13
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3[nH]cnc23)c2cc[nH]c2c1=O
InChIKey: RLNJZBANHSVNDS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.47, ALogP 2.92, HBA 5, HBD 2, PSA 96.01, QED 0.49
Compound (SMILES): CNc1ccnc(Nc2ccc3sc(Cl)c(-c4cc(-c5c(C)ncn(C)c5=O)cnc4Cl)c3c2)n1
InChIKey: ZYIUYTWUXIBOEY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MOLM13 cells assessed as suppression of HoxA9 gene after 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 524.44, ALogP 5.91, HBA 9, HBD 2, PSA 97.62, QED 0.28
Compound (SMILES): CN1CCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTNSHWSASBFLLZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 5 nM [3H-pyrilamine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.39, ALogP 1.69, HBA 5, HBD 1, PSA 44.29, QED 0.9
Compound (SMILES): O=C(O)C1(CNc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: CPRBAMLRKSVNCK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.87, ALogP 4.62, HBA 5, HBD 3, PSA 103.79, QED 0.42
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccs2)C3)n(C)c1=O
InChIKey: YSCBROLBNLZEEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 345.43, ALogP 0.55, HBA 8, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1
InChIKey: RDPCCBKYRUVARX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a JFH1 NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 579.63, ALogP 5.92, HBA 7, HBD 3, PSA 118.38, QED 0.2
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IEHLVASASA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93084
Assay: Inhibition of human SERCA3a expressed in COS7 cells microsomal membranes preincubated for 10 mins followed by addition of ATP and measured after 40 mins by ELISA method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OCc3ccc(Cl)cc3)C[C@@]21C
InChIKey: UDDUGXMYFCMHJO-RERXQODOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 467.05, ALogP 6.12, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): COc1cc2nnc3[nH]nc(C)c3c2cc1OC
InChIKey: NOAZBIGPIKIKDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human full-length PDE4D2 expressed in Sf9 insect cells using cAMP as substrate measured after 60 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 244.25, ALogP 1.83, HBA 5, HBD 1, PSA 72.92, QED 0.74
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC(C)C)c2)c1
InChIKey: BCXSFLAKENGZCU-HSZRJFAPSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 469.58, ALogP 3.99, HBA 5, HBD 3, PSA 107.97, QED 0.13
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(NCc4ccccc4)ccc(c23)C1=O)NO
InChIKey: PFADLOXEKLDOIQ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC7 (518 to 991 residues) expressed in Baculovirus infected insect cells using Boc-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 431.49, ALogP 4.11, HBA 5, HBD 3, PSA 98.74, QED 0.2
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: YVYDRAJVYVADMM-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 378.45, ALogP 4.86, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1
InChIKey: YPXRCUVTZDXVHY-HXUWFJFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length HDAC6 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 566.66, ALogP 3.04, HBA 10, HBD 3, PSA 146.97, QED 0.19
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cc(C(=O)Nc2ccc3c(c2)B(O)OC3)cc(C(=O)Nc2ccc3c(c2)B(O)OC3)c1
InChIKey: PZIRPPZPPHKRAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 602.97
Compound (SMILES): COc1cccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc12
InChIKey: UEQZBWZNEQUUQA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.27, ALogP 3.38, HBA 5, HBD 0, PSA 82.58, QED 0.42
Compound (SMILES): NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: FDWPXNLUFQNWMH-GFCCVEGCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells assessed as blocking of nuclear translocation of mineralocorticoid receptor in presence of aldosterone by receptor translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.41, ALogP 0.85, HBA 6, HBD 2, PSA 128.03, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)c1
InChIKey: ZLVRFKCBPDMHFZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in GH4C1 cells assessed as increase in inward channel current measured after 3 to 4 days at -70 mV holding potential by patch clamp assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 1.89, HBA 5, HBD 2, PSA 66.49, QED 0.9
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CC[C@H]3CCCN3C)cc(F)c2F)c1
InChIKey: DWIFPRVVASXUJK-GOSISDBHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.46, ALogP 4.06, HBA 3, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1cccc(Cl)c1
InChIKey: WJSNUMIOITZHKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic site preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 336.76, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): Cc1cccc(OCc2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: FGOIXPDJFSFBTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 10660 nM (pChEMBL 4.96999979019165)
Descriptors: MW 314.39, ALogP 1.09, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): Cc1ccc([Te]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ARFHGTGKXRNEDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 388.95
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIKey: KQYVDEWSKFDTLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 471.6, ALogP 4.83, HBA 5, HBD 0, PSA 53.09, QED 0.33
Compound (SMILES): CO[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: VOICMNBKPATLIE-AJHZIAPWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of human GAL4-fused LXRalpha expressed in African green monkey CV1 cells
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 657.58, ALogP 5.68, HBA 5, HBD 1, PSA 100.98, QED 0.3
Compound (SMILES): C[C@@H]1C[C@H](O)[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1.N
InChIKey: QENGBUDRUMRCDR-CGTWFDGSSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1-mediated antigen epitope presentation in human HeLa cells transfected with Bacmam virus containing mouse MHC-1 allele H-2 Kb, beta2m and LEQLESIINFEKL epitope assessed as reduction in H-2 Kb/SIINFEKL complex at cell surface after 40 hrs by 25D1.16 staining based flow cytometry analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.44, ALogP 4.05, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): CCOC1Cc2ccccc2[C@]2(CC[C@@H](NCC3CCCCC3)CC2)O1
InChIKey: LKSVIRCJQQMHGO-FXCIWXGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 357.54, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2n1)c1ccc(F)c(F)c1
InChIKey: OVKUJIWKLRCCMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc2c(c(-c3ccncc3)c1)OCO2
InChIKey: BFKKZVMQJNNEFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H30N/F98Y double mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 485.9 nM (pChEMBL 6.309999942779541)
Descriptors: MW 387.44, ALogP 3.15, HBA 7, HBD 2, PSA 109.17, QED 0.66
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: YITUGUNLCGLOII-GXTWGEPZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.44, ALogP 1.9, HBA 9, HBD 3, PSA 118.24, QED 0.42
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(F)c(Br)c2)n(C)c1=O
InChIKey: RYRWLXOBMISEDI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 45 mins by horseradish peroxidase-Amplex Red-coupled fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.26, ALogP 1.75, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1
InChIKey: SZGBHOUXGOLUGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 282.37, ALogP 1.35, HBA 3, HBD 1, PSA 80.47, QED 0.89
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: OPMJBWVXRQIVBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 626.68, ALogP 5.83, HBA 8, HBD 2, PSA 119.09, QED 0.19
Compound (SMILES): O=C(CCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO
InChIKey: YVLBUPXOCBVXFQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 428.51, ALogP 4.17, HBA 6, HBD 5, PSA 118.89, QED 0.2
Compound (SMILES): Cc1c(Br)ccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: BRXAIWWDESPYDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human Gal4-fused PPARgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 402.7, ALogP 4.43, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): Cl.Clc1ccccc1OCc1cc(OC[C@@H]2CCCN2)no1
InChIKey: XPCHUQKFRLWOSK-MERQFXBCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells measured after 30 mins
Measurement: Ki = 2946 nM (pChEMBL 5.53000020980835)
Descriptors: MW 308.76, ALogP 3.04, HBA 5, HBD 1, PSA 56.52, QED 0.89
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(OS(N)(=O)=O)cc3)C2)cc1
InChIKey: RHGAKHPDMOCLCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 389.43, ALogP 1.98, HBA 6, HBD 1, PSA 111.29, QED 0.84
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cn[nH]c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: UFFMFBORABJCTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human recombinant BRD2 BD1 (72 to 205 residues) by fluorescence polarization assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.88, ALogP 4.72, HBA 5, HBD 2, PSA 71.42, QED 0.53
Compound (SMILES): O=C(CCCN1CCCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: YZWJNFUQGOYUQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 341.43, ALogP 3.4, HBA 4, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIKey: WUMWLAFRSNCXDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in cell growth incubated for 72 hrs in presence of 1 ug/ml Cetuximab by celltiter-glo luminescent cell viability assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 478.57, ALogP 5.81, HBA 4, HBD 2, PSA 47.61, QED 0.39
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5CC6(CC6)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: QKEDBKFDVRJINN-KCWFYHRYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition and measured for 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 499.46, ALogP 1.35, HBA 9, HBD 2, PSA 143.31, QED 0.56
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3ccccc32)cc1
InChIKey: BATWGJOVDULBIQ-QVTSOHHYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly[Glu:Tyr] (4:1) as substrate measured after 5 mins by Alphascreen assay
Measurement: IC50 = 462.38 nM (pChEMBL 6.329999923706055)
Descriptors: MW 539.62, ALogP 4.95, HBA 5, HBD 3, PSA 133.96, QED 0.32
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1
InChIKey: IRYAJNZVJASVSQ-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH D175A mutant (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 464.93, ALogP 2.46, HBA 6, HBD 3, PSA 125.7, QED 0.49
Compound (SMILES): CCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIKey: ZVOIZFFFPDDJHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 477.59, ALogP 4.34, HBA 8, HBD 2, PSA 124, QED 0.38
Compound (SMILES): Clc1cnc(N[C@@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1
InChIKey: ZKOITYDZLQYLNI-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver microsome CYP2C19 using mephenytoin as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 428.41, ALogP 3.22, HBA 5, HBD 4, PSA 104.03, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3cccc(OC(C)=O)c3oc2=O)cc1OC(C)=O
InChIKey: ZNJRRUZTEADZNJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.35, ALogP 3.24, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC1CCCCC1
InChIKey: TZXKYABUDCYSOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.43, ALogP 4.18, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VQFKOPZALUTGKJ-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from mouse A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.46, ALogP 0.82, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COCCN1CCO[C@@H](COc2cc(-c3cnc(OC)c(NS(C)(=O)=O)c3)cc3c2COC3)C1
InChIKey: ISMBMSPGDHMMNB-LJQANCHMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 493.58, ALogP 1.88, HBA 9, HBD 1, PSA 108.45, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZKZDXOKYTXAKHF-DSCYDBDCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H](2R,7R)-10 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins in presence of sodium-free HEPES buffer by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1590.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ZJBIJTQERSNYDX-PCBJKIODSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 21.98 nM (pChEMBL 7.659999847412109)
Descriptors: MW 3658.17
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: AKQFVWUCZTWDKB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 451.35, ALogP 6.27, HBA 2, HBD 1, PSA 45.33, QED 0.4
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3[nH]cnc23)c2cc[nH]c2c1=O
InChIKey: RLNJZBANHSVNDS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 417.47, ALogP 2.92, HBA 5, HBD 2, PSA 96.01, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccs2)C3)n(C)c1=O
InChIKey: YSCBROLBNLZEEE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 345.43, ALogP 0.55, HBA 8, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(NCc4ccccc4)ccc(c23)C1=O)NO
InChIKey: PFADLOXEKLDOIQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 431.49, ALogP 4.11, HBA 5, HBD 3, PSA 98.74, QED 0.2
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: YVYDRAJVYVADMM-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 378.45, ALogP 4.86, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1
InChIKey: YPXRCUVTZDXVHY-HXUWFJFHSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant full length N-terminal FLAG-tagged human HDAC10 expressed in baculovirus infected sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 566.66, ALogP 3.04, HBA 10, HBD 3, PSA 146.97, QED 0.19
Compound (SMILES): NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: FDWPXNLUFQNWMH-GFCCVEGCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells assessed as induction of nuclear translocation of mineralocorticoid receptor in absence of aldosterone by receptor translocation assay
Measurement: EC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 421.41, ALogP 0.85, HBA 6, HBD 2, PSA 128.03, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1cccc(Cl)c1
InChIKey: WJSNUMIOITZHKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 in human HT-29 cells assessed as reduction in cell viability in presence of CoCl2-induced hypoxic conditions after 72 hrs by cell counter method
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 336.76, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): CO[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: VOICMNBKPATLIE-AJHZIAPWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of human GAL4-fused LXRbeta expressed in African green monkey CV1 cells
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 657.58, ALogP 5.68, HBA 5, HBD 1, PSA 100.98, QED 0.3
Compound (SMILES): CCOC1Cc2ccccc2[C@]2(CC[C@@H](NCC3CCCCC3)CC2)O1
InChIKey: LKSVIRCJQQMHGO-FXCIWXGGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in human RT4 cell membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.54, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc2c(c(-c3ccncc3)c1)OCO2
InChIKey: BFKKZVMQJNNEFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F98Y/H149R double mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 779.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.44, ALogP 3.15, HBA 7, HBD 2, PSA 109.17, QED 0.66
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: YITUGUNLCGLOII-GXTWGEPZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.44, ALogP 1.9, HBA 9, HBD 3, PSA 118.24, QED 0.42
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(F)c(Br)c2)n(C)c1=O
InChIKey: RYRWLXOBMISEDI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 45 mins by horseradish peroxidase-Amplex Red-coupled fluorometric assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.26, ALogP 1.75, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1
InChIKey: SZGBHOUXGOLUGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 282.37, ALogP 1.35, HBA 3, HBD 1, PSA 80.47, QED 0.89
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: OPMJBWVXRQIVBZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 626.68, ALogP 5.83, HBA 8, HBD 2, PSA 119.09, QED 0.19
Compound (SMILES): O=C(CCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO
InChIKey: YVLBUPXOCBVXFQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.51, ALogP 4.17, HBA 6, HBD 5, PSA 118.89, QED 0.2
Compound (SMILES): Cc1c(Br)ccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: BRXAIWWDESPYDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human Gal4-fused PPARdelta LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.7, ALogP 4.43, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(OS(N)(=O)=O)cc3)C2)cc1
InChIKey: RHGAKHPDMOCLCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 389.43, ALogP 1.98, HBA 6, HBD 1, PSA 111.29, QED 0.84
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cn[nH]c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: UFFMFBORABJCTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human recombinant BRD2 BD2 (349 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 390.88, ALogP 4.72, HBA 5, HBD 2, PSA 71.42, QED 0.53
Compound (SMILES): O=C(CCCN1CCCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: YZWJNFUQGOYUQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.43, ALogP 3.4, HBA 4, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIKey: WUMWLAFRSNCXDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR triple T790M/L858R/C797S mutant (696 to 1022 residues) expressed in Sf21 insect cells by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 478.57, ALogP 5.81, HBA 4, HBD 2, PSA 47.61, QED 0.39
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5CC6(CC6)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: QKEDBKFDVRJINN-KCWFYHRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition and measured for 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 499.46, ALogP 1.35, HBA 9, HBD 2, PSA 143.31, QED 0.56
Compound (SMILES): Clc1cnc(N[C@@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-LLVKDONJSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1
InChIKey: ZKOITYDZLQYLNI-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 using bufuralol as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 428.41, ALogP 3.22, HBA 5, HBD 4, PSA 104.03, QED 0.45
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC1CCCCC1
InChIKey: TZXKYABUDCYSOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.43, ALogP 4.18, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VQFKOPZALUTGKJ-BGIGGGFGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: Ki = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 389.46, ALogP 0.82, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZKZDXOKYTXAKHF-DSCYDBDCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [3H]propionyl-pNPY from human NPY Y5 receptor expressed in human HEC1b cells after 120 mins by liquid scintillation counting
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1590.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ZJBIJTQERSNYDX-PCBJKIODSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 20.48 nM (pChEMBL 7.690000057220459)
Descriptors: MW 3658.17
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: AKQFVWUCZTWDKB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activation of ABCB1 ATPase activity (unknown origin) expressed in baculovirus infected Sf9 insect cells using ATP as substrate measured after 1 hr by colorimetric assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 451.35, ALogP 6.27, HBA 2, HBD 1, PSA 45.33, QED 0.4
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3[nH]cnc23)c2cc[nH]c2c1=O
InChIKey: RLNJZBANHSVNDS-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant His-tagged CECR2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.47, ALogP 2.92, HBA 5, HBD 2, PSA 96.01, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccs2)C3)n(C)c1=O
InChIKey: YSCBROLBNLZEEE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.43, ALogP 0.55, HBA 8, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(NCc4ccccc4)ccc(c23)C1=O)NO
InChIKey: PFADLOXEKLDOIQ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC5 (656 to 1122 residues) expressed in insect cells using Boc-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 431.49, ALogP 4.11, HBA 5, HBD 3, PSA 98.74, QED 0.2
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: YVYDRAJVYVADMM-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 4.86, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1
InChIKey: YPXRCUVTZDXVHY-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal FLAG-tagged human mTOR (1362 to end residues) using ULight-4E-BP1 (Thr37/46) peptide as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 566.66, ALogP 3.04, HBA 10, HBD 3, PSA 146.97, QED 0.19
Compound (SMILES): NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: FDWPXNLUFQNWMH-GFCCVEGCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.41, ALogP 0.85, HBA 6, HBD 2, PSA 128.03, QED 0.76
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc2c(c(-c3ccncc3)c1)OCO2
InChIKey: BFKKZVMQJNNEFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 387.44, ALogP 3.15, HBA 7, HBD 2, PSA 109.17, QED 0.66
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: YITUGUNLCGLOII-GXTWGEPZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by cell-based assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 434.44, ALogP 1.9, HBA 9, HBD 3, PSA 118.24, QED 0.42
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: OPMJBWVXRQIVBZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 626.68, ALogP 5.83, HBA 8, HBD 2, PSA 119.09, QED 0.19
Compound (SMILES): O=C(CCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO
InChIKey: YVLBUPXOCBVXFQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.51, ALogP 4.17, HBA 6, HBD 5, PSA 118.89, QED 0.2
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(OS(N)(=O)=O)cc3)C2)cc1
InChIKey: RHGAKHPDMOCLCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1
Measurement: Ki = 2460.2 nM (pChEMBL 5.610000133514404)
Descriptors: MW 389.43, ALogP 1.98, HBA 6, HBD 1, PSA 111.29, QED 0.84
Compound (SMILES): O=C(CCCN1CCCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: YZWJNFUQGOYUQT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 3447 nM (pChEMBL 5.460000038146973)
Descriptors: MW 341.43, ALogP 3.4, HBA 4, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIKey: WUMWLAFRSNCXDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR double T790M/L858R mutant (696 to 1022 residues) expressed in Sf21 insect cells by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 478.57, ALogP 5.81, HBA 4, HBD 2, PSA 47.61, QED 0.39
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5CC6(CC6)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: QKEDBKFDVRJINN-KCWFYHRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 10 mins followed by NADPH addition and measured for 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 499.46, ALogP 1.35, HBA 9, HBD 2, PSA 143.31, QED 0.56
Compound (SMILES): Clc1cnc(N[C@@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-LLVKDONJSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1
InChIKey: ZKOITYDZLQYLNI-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 using testosterone as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 428.41, ALogP 3.22, HBA 5, HBD 4, PSA 104.03, QED 0.45