lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OC
InChIKey: QROXHLTZPJUQED-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 508.55, ALogP 6.89, HBA 7, HBD 2, PSA 107.74, QED 0.27
Compound (SMILES): O=C(Cn1ccc2ccccc21)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: PZXQHVUERBRWDB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 383.48, ALogP 5.56, HBA 4, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)NCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1Cl
InChIKey: ZXTBWLUYFYTIDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells in presence of serotonin incubated for 60 mins
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 544.5, ALogP 4.25, HBA 7, HBD 2, PSA 110.96, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2cccc(F)c2)[C@@H](O)[C@H]1O
InChIKey: XDTXREIPCZORLK-ZCIWVVNKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 624.69, ALogP 2.13, HBA 13, HBD 4, PSA 201.01, QED 0.16
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3CC(C)C)c3ncnc(N)c23)cc1F
InChIKey: MJFMKOYUDPUJJX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.53, ALogP 4.34, HBA 9, HBD 1, PSA 113.74, QED 0.37
Compound (SMILES): N#CCCN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ncc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: LAASMHMDWXOTPL-BKSPAHHJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 664.57, ALogP 4.63, HBA 6, HBD 0, PSA 111.44, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIKey: ABLQLMUUSBTKNH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.6, ALogP 3.1, HBA 10, HBD 1, PSA 89.96, QED 0.6
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1
InChIKey: IOZSUUYSURMXEI-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.9, ALogP 3.96, HBA 5, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIKey: CFGPEAHYFLTJPO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.48, ALogP 4.1, HBA 6, HBD 0, PSA 63.39, QED 0.61
Compound (SMILES): CNc1cccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(C)cc3)nc12
InChIKey: PWWJTXWXHGOUFM-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 339.4, ALogP 1.72, HBA 6, HBD 2, PSA 80.43, QED 0.74
Compound (SMILES): C=CS(=O)(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: LJZYVJFZOROZKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 83550 nM (pChEMBL 4.079999923706055)
Descriptors: MW 441.51, ALogP 2.59, HBA 8, HBD 1, PSA 112.57, QED 0.65
Compound (SMILES): O=C(CCCCC(=O)NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1
InChIKey: MWAPRABGKDDJFP-KNCVKOLQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 2917.17
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1)c1c(O)cc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: PJQRMGWDMAUSJK-LVZFUZTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 730.99, ALogP 9.22, HBA 7, HBD 2, PSA 82.47, QED 0.06
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@@H]1CCc2onc(O)c2C1)c1sccc1C
InChIKey: ZFGNKGXSCJMQFX-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GTA 1 receptor
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.6, ALogP 5.43, HBA 6, HBD 1, PSA 49.5, QED 0.58
Compound (SMILES): C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2Cl)c1
InChIKey: IKFWHIAKKGOESN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 526.43, ALogP 4.98, HBA 7, HBD 3, PSA 102.49, QED 0.37
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)CCCn2cc(nn2)CCNC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
InChIKey: ZYIZTPJHVAAGJX-GHLNPJBDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 826.79, ALogP -4.69, HBA 14, HBD 10, PSA 357.75, QED 0.11
Compound (SMILES): COc1cccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(c3ccccc3Cl)C2)c1
InChIKey: WSFBBBDMQZLNHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.35, ALogP 5.29, HBA 6, HBD 0, PSA 77.04, QED 0.38
Compound (SMILES): c1ccc(CNCC[C@H]2CCC[C@H](c3ccccc3)C2)cc1
InChIKey: SSLAKSDPAPMJKU-NQIIRXRSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 293.45, ALogP 5.14, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1
InChIKey: OFVXIEBOPMVNOI-GAGVYUBLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 350.37, ALogP -0.51, HBA 7, HBD 5, PSA 128.06, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccnc(Cl)n2)CC1
InChIKey: QRYXAPQPKJCJBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 385.78, ALogP 3.5, HBA 4, HBD 1, PSA 61.36, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(C#N)c3cc(-c4noc(=O)[nH]4)ccc32)cc1
InChIKey: WFQWOTCJFVXOFG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 372.43, ALogP 4.2, HBA 5, HBD 1, PSA 87.61, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccc(CCC(=O)O)cc2)cc1-c1ccc(Cl)cc1
InChIKey: CPYBMXWQSDLGOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 352.82, ALogP 4.67, HBA 3, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): O=C(CCCN1CCCCC1)Nc1c(Cl)ccc2c1-c1nccc3cccc(c13)C2=O
InChIKey: QDDCSMVEOKXEAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 433.94, ALogP 5.3, HBA 4, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): COc1ccccc1-c1cc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)ncn1
InChIKey: XERAIFKMKCSFBR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 472.5, ALogP 4.04, HBA 9, HBD 1, PSA 106.79, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1.Cl
InChIKey: CZXZUXWYNZFDGE-BQTTXISVSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.68, ALogP 6.72, HBA 3, HBD 2, PSA 52.57, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2O)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: GFRCXQCDNRQTHG-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.67, ALogP 6.1, HBA 4, HBD 3, PSA 78.79, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccccc2C(F)(F)F)[C@@H](O)[C@H]1O
InChIKey: QYCMIBWWMYOXIF-ZCIWVVNKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 674.7, ALogP 3.01, HBA 13, HBD 4, PSA 201.01, QED 0.15
Compound (SMILES): Cn1nc(CN2CCN(CCc3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: MSVBBOGITSMNBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 417.6, ALogP 4.14, HBA 5, HBD 0, PSA 37.19, QED 0.6
Compound (SMILES): C=CC(=O)NCCNC(=O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: DDSAQOWADBHTFT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 602.42, ALogP 5.64, HBA 5, HBD 3, PSA 113.6, QED 0.21
Compound (SMILES): COc1c(-c2cc(-c3ccccc3)nn2-c2ccc(C#N)cc2)ccc2occc12
InChIKey: KULLUQBZTBYETK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in human HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additon and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 391.43, ALogP 5.83, HBA 5, HBD 0, PSA 63.98, QED 0.39
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(Cl)c1OC
InChIKey: CSEOMSQIOBWXNZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 516.07, ALogP 4.22, HBA 7, HBD 3, PSA 109.58, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIKey: SOBDWVOCCISOTJ-SEIRJHJZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 26960 nM (pChEMBL 4.570000171661377)
Descriptors: MW 515.49, ALogP 3.94, HBA 7, HBD 3, PSA 106.63, QED 0.46
Compound (SMILES): COc1ccc(-c2cccc3c2COC3=O)n2nc(C3CC3)nc12
InChIKey: BGBJZTHWGMYMOZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.34, ALogP 2.95, HBA 6, HBD 0, PSA 65.72, QED 0.69
Compound (SMILES): CC1(CO)NC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O
InChIKey: ZFBBUEHJDYOPSU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 306.21, ALogP 1.65, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): O=C(NCCCCC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc(Cl)cc1
InChIKey: RLPNAPFXMFOSJC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.91, ALogP 6.74, HBA 1, HBD 2, PSA 41.13, QED 0.38
Compound (SMILES): CCCCCn1nc(C(C)(C)C)cc1C(=O)NC(C)(C)CO
InChIKey: CCKREHLBAKETMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 309.45, ALogP 2.87, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2cc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccn2n1
InChIKey: CYRNYRIATHOBCA-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.42, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): COc1cc(C(=O)N2CC(C)OCC2C2CC(O)C2)cn2nc(NCc3cccc(Cl)c3)nc12
InChIKey: WCUOCAOXXJCEAT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 485.97, ALogP 3, HBA 8, HBD 2, PSA 101.22, QED 0.55
Compound (SMILES): NC(=O)C(SCc1ccc(C(=O)O)cc1)C1CCCC1
InChIKey: SWEYSNJEDBFUAZ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 293.39, ALogP 2.66, HBA 3, HBD 2, PSA 80.39, QED 0.84
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCC(O)CC1
InChIKey: IYHIMSKJSRZGKN-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) by ITC analysis
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 286.33, ALogP 1.39, HBA 6, HBD 3, PSA 95.5, QED 0.77
Compound (SMILES): c1cc2cc(c1)-c1cncc3[nH]c(nc13)-c1n[nH]c3ccc(cc13)-c1cncc(c1)CNC2
InChIKey: FCRKDUMNYHEUTB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as a ratio of coumarin emission/fluorescein emission.Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.49, ALogP 4.83, HBA 5, HBD 3, PSA 95.17, QED 0.32
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOC/C=C\C2
InChIKey: WQZXVUAKAHERHL-UPHRSURJSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.42, ALogP 5.26, HBA 7, HBD 2, PSA 84.85, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GFRLYLQMSSEVHS-LGBNIEFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 4941.68
Compound (SMILES): Cn1ccc(-c2ccc3occ(-c4ccc(C(C)(C)C)cc4)c3n2)n1
InChIKey: WLFZENAUOISWEU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 331.42, ALogP 5.19, HBA 4, HBD 0, PSA 43.85, QED 0.51
Compound (SMILES): Nc1nc(NCc2ccc(Cl)cc2)nc2nc(-c3cc(O)cc(O)c3)nn12
InChIKey: BHQHKUNNZJVNFH-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.8, ALogP 2.45, HBA 9, HBD 4, PSA 134.48, QED 0.42
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2c(F)c(F)c(F)c(F)c2F)CC1
InChIKey: JFQJQYFDFHNAFV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 451.44, ALogP 4.51, HBA 3, HBD 2, PSA 40.29, QED 0.35
Compound (SMILES): Cc1c(Cc2ccc(-c3ccccc3)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: KIXWEQUOVRCKFX-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 526.63, ALogP 4.3, HBA 6, HBD 2, PSA 106, QED 0.32
Compound (SMILES): COC(=O)c1scc(C)c1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)ncc1[N+](=O)[O-]
InChIKey: TZVJXKWZIXMKLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 541.59, ALogP 3.49, HBA 12, HBD 2, PSA 152.06, QED 0.23
Compound (SMILES): COc1ccc(COC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIKey: PAEFMESOZSPQRM-DTPHEGETSA-N
Target: Gap junction alpha-1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P17302
Assay: Inhibition of human Cx43 expressed in Escherichia coli LB2003 cells in medium containing 8 mM K+ and 10 uM IPTG by measuring cell growth after 18 hrs by plate reader
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 724.81, ALogP -2.83, HBA 17, HBD 9, PSA 279.07, QED 0.09
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2cccc(C(C)(C)C)c2)CC1.Cl
InChIKey: OXYOBFPQTKNNLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 409.57, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(NC(=O)CCN)cc3s2)c(Cl)c1Cl.Cl
InChIKey: AYOSGDNCBXFXSL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.3, ALogP 3.78, HBA 5, HBD 4, PSA 112.9, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2SC)CC1
InChIKey: NSZXZUKVHXESDP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 437.57, ALogP 4.47, HBA 7, HBD 0, PSA 54.9, QED 0.42
Compound (SMILES): CCn1ncc2c(F)c(-c3ccc(C(/C=C4\OC(=O)NC4=O)(CC)CC)c(=O)[nH]3)ccc21
InChIKey: ZPYOBNGAHPVDOF-WQRHYEAKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.46, ALogP 3.76, HBA 6, HBD 2, PSA 106.08, QED 0.57
Compound (SMILES): Cc1nc2nonc2c(N)c1Cc1ccc(C#N)c(NC2CC2)n1
InChIKey: FFSUJBAEJTXBRA-UHFFFAOYSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: hGOAT Activity in HEK293 Cells after Incubation: Cells are plated with a density of 5000 cells/well in 384-well poly-D-lysin plates and incubated for 1 day at 37° C., 5% CO2 in DMEM medium, 10% FCS, 1×NEAA, Puromycin (0.5 μg/ml) and G418 (1 mg/ml). Then the medium is changed to a identical medium without FCS and containing Octanoate-BSA (final concentration 100 μM each) and compound in DMSO (final DMSO concentration 0.3%). After incubation for 5 hours acylghrelin in the medium is measured by ELISAThe medium sample is diluted 1:25 in Elisa buffer, A 25 ul aliquot is transferred to a 384-well ELISA plate previously washed 4 times with 100 μL wash buffer, and 25 μl tracer-solution is added. After incubation overnight (20 h) at 4° C. temperature the plate is washed 4 times with 100 μl wash-buffer per well. Finally 50 μl Ellman's reagent is added to each well and the plate is incubated in the dark for 20 minutes. The absorbance is measured at 405 nm in an Envision multilabel reader and the amount of acylated ghrelin is calculated according to a acylated ghrelin standard curve provided in the same plate.Each assay plate contains wells with vehicle controls (1% DMSO) for the measurement of non-inhibited transfer reaction (=100% Ctl) and wells with 10 μM ([Dap3]-Ghrelin) as controls for fully inhibited GOAT enzymeThe analysis of the data is performed by calculation of the percentage of acyl-ghrelin produced in the presence of test compound compared to the amount of acyl-ghrelin produced in the vehicle control samples. An inhibitor of the GOAT enzyme will give values between 100% CTL (no inhibition) and 0% CTL (complete inhibition). IC50 values are calculated with Assay Explorer or other suited software based on curve fitting of results of 8 different compound concentrations.
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 321.34, ALogP 1.94, HBA 8, HBD 2, PSA 126.54, QED 0.75
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)C1
InChIKey: PKMVAJLTTZJPKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 427.97, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: DDYNZNUFZDHQFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 391.26, ALogP 3.38, HBA 5, HBD 2, PSA 86.8, QED 0.72
Compound (SMILES): NC(=O)C(CNC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)NC(=O)Cc1ccc(CNC(=O)[C@H](C2CC2)n2cc(CC3CCCCC3)nn2)cc1
InChIKey: NBGQIMMMJDPXHN-UYQMNGSLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 773.96, ALogP 2.6, HBA 10, HBD 5, PSA 219.63, QED 0.11
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: BJLFHGRPLYWPTM-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 496.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.5, ALogP 4.61, HBA 6, HBD 1, PSA 70.59, QED 0.63
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)c1
InChIKey: UTIODVVVUQVJDE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 624.75, ALogP 5.7, HBA 7, HBD 4, PSA 141.34, QED 0.15
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)cccc5[nH]4)c3c2)c1
InChIKey: MZEBCEBMVICPOP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 450.59, ALogP 5.83, HBA 4, HBD 2, PSA 63.84, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(F)c4)nc4sccn34)n2)cc1
InChIKey: ISUARVWWATUXNL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using MEK1 as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 538.63, ALogP 4.45, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): NC(=O)C1CCCCN1C(=O)c1ccc2nc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)[nH]c2c1
InChIKey: OHCJBJOQQVZPIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 612.7, ALogP 2.31, HBA 11, HBD 3, PSA 167.72, QED 0.28
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(F)cc1
InChIKey: AIAVKJNOJBNFOM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 405.47, ALogP 5.91, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)c2[nH]c(C(=O)O)cc12)c1ccc(F)c(Cl)c1
InChIKey: IREGODBTTHBNOF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.71, ALogP 4.05, HBA 2, HBD 3, PSA 82.19, QED 0.67
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC[C@H](c3ccnc4ncnn34)C2)cc1
InChIKey: SJMWPFFHPHYKIA-HNNXBMFYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 332.37, ALogP 2.02, HBA 6, HBD 0, PSA 87.18, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(CN3CCS/C3=N/C#N)o2)cc1
InChIKey: IXQAYEKDNULYKK-FBMGVBCBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 313.38, ALogP 3.34, HBA 5, HBD 0, PSA 61.76, QED 0.81
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccccc1NC(=O)N2
InChIKey: JOBYLQCEIUUKAR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 431.5, ALogP 3.61, HBA 7, HBD 3, PSA 94.65, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: TYQDFVBYPOPIRW-SWFIICQYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 3 hrs by HTRF assay
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1223.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(P(C)(C)=O)ccc34)n2)C1
InChIKey: PAZRCFAARHNBEY-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 537.52, ALogP 5.7, HBA 6, HBD 2, PSA 100.21, QED 0.41
Compound (SMILES): O=C(NC1CCC2CCCC2C1)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIKey: NFPXEBSQOFZURO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of His-tagged human recombinant soluble epoxide hydrolase pre-incubated for 15 mins before Epoxy-fluor7 substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.58, ALogP 3.23, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12
InChIKey: XFTSYFZIUPOJNI-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 322.42, ALogP 2.75, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): Cc1cn(-c2ccc(C(F)(F)F)cc2)nc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c1=O
InChIKey: ATDWQANHYHLDBY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 567.5, ALogP 5.49, HBA 7, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)NO)cc1
InChIKey: MAAOXBIBBQOTRY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full-length C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 insect cells using RHKK(Ac)AMC as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 305.72, ALogP 3.1, HBA 3, HBD 4, PSA 90.46, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTRPGUCLEKHUTO-DUSBFPBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1119.34
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)Nc3cc(F)cc(F)c3)cc2)cnn1-c1ccccc1
InChIKey: QZFPPCXTSUFJQX-PMERELPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 614.7, ALogP 5.76, HBA 6, HBD 4, PSA 131.14, QED 0.17
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4ncsc4c3)ccc12
InChIKey: PTUHEHLILKOCKH-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.55, ALogP 6.08, HBA 6, HBD 3, PSA 78.52, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C(=O)OC)c(F)cc2OC)[nH]1
InChIKey: WJWQTFGPBUYDLT-NOZRDPDXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 570.71, ALogP 5.22, HBA 7, HBD 2, PSA 113.62, QED 0.24
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnc2cccnn12
InChIKey: JMHWBBCPKDYGSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 404.76, ALogP 3.63, HBA 6, HBD 2, PSA 97.2, QED 0.53
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCN)cc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LVJOTXMWWJWNEM-MHGMLNGZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERalpha by LanthaScreen TR-FRET assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 412.53, ALogP 4.85, HBA 3, HBD 3, PSA 75.35, QED 0.37
Compound (SMILES): O=C(Cn1cncn1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: YTQWWOHESZEDOP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 335.39, ALogP 3.19, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): C[C@H](CCC(=O)OCCOCCOCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LKFGBYGBWFZKON-KSOBMHRPSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-product formation using Gal-beta1-4GlcNac and CMP-NeuSAc incubated for 15 mins by reverse-phase HPLC analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 797.95, ALogP 7.04, HBA 11, HBD 2, PSA 229.36, QED 0.03
Compound (SMILES): COc1ccccc1CCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: SYWBEHSRDGWFHM-NVQRDWNXSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 529.87, ALogP 0.91, HBA 11, HBD 5, PSA 181.31, QED 0.19
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)Cc2ccccc2)C(C)(C)C)cc1
InChIKey: VOMGDZRZNVKQGQ-FFTPJAJHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by fluorescence polarization assay
Measurement: Kd = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 751.95, ALogP 3.03, HBA 10, HBD 4, PSA 168.42, QED 0.13
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: RTIXQFULANZKLP-FEVNIDIWSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between exogenous LDL and HDL in 2% human serum
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 723.59, ALogP 9.46, HBA 4, HBD 2, PSA 91.76, QED 0.19
Compound (SMILES): CNc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIKey: ZQXHMNDHFOTAFZ-QMMMGPOBSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 395.35, ALogP 2.42, HBA 8, HBD 2, PSA 110.76, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: KEFFPTGMLFPKNQ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 381.48, ALogP 2.09, HBA 6, HBD 1, PSA 70.59, QED 0.79
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: BXOIEZCCWKTUDB-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 640.58, ALogP 4.68, HBA 6, HBD 2, PSA 124.45, QED 0.21
Compound (SMILES): CS(=O)(=O)[O-].CS(=O)(=O)[O-].NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
InChIKey: KSZUKDJWBYNHBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method
Measurement: Kd = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 288.31, ALogP -0.2, HBA 4, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): Cc1cccc(-c2noc([C@H](C)NC(=O)c3cc(C4CC4)nn3C)n2)c1
InChIKey: CLINQEGUIZAEPS-LBPRGKRZSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 351.41, ALogP 3.15, HBA 6, HBD 1, PSA 85.84, QED 0.76
Compound (SMILES): Cc1ccccc1-c1cc(C#N)cc(C(=O)NCCCN2CCCC2)c1
InChIKey: CUAKSMKBBGPHOF-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 347.46, ALogP 3.75, HBA 3, HBD 1, PSA 56.13, QED 0.81
Compound (SMILES): O=C(CCCN1CCN(c2cccnc2)CC1)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: NZKLDRWYUXOVJK-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 = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 327.4, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4c[nH]cn4)NC3=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CO)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O
InChIKey: BLIRIQJBGBEUIJ-JJWHDNCNSA-N
Target: CHRNA1/CHRNB1/CHRNG/CHRND (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P25110
Assay: Inhibition of rat (alpha1)2betagammadelta expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced channel current response at -70 mV holding potential by two-electrode voltage-clamp assay
Measurement: IC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1797.07