lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: HFLGPAUKVFOIOT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 388.42, ALogP 4.56, HBA 5, HBD 1, PSA 69.68, QED 0.54
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC5CC5)cccc4c3)c2cc1OC
InChIKey: LFDJFILTWUNEEP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 428.49, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.43
Compound (SMILES): Nc1nc(OCc2ccccc2)c2nc[nH]c2n1
InChIKey: KRWMERLEINMZFT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.25, ALogP 1.51, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(N)cc23)C1(C)C
InChIKey: XCWLLVVZCVZVHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.49, ALogP 4.52, HBA 4, HBD 1, PSA 57.25, QED 0.65
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(Cl)cc23)C1(C)C
InChIKey: IJADFXIQDFOUAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 373.92, ALogP 5.59, HBA 3, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(Br)cc23)C1(C)C
InChIKey: ZMEPEBXUHCNCIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.38, ALogP 5.7, HBA 3, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(F)cc23)C1(C)C
InChIKey: RSALASLNYRMGOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.47, ALogP 5.07, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 enzyme from starfish oocytes
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 247.3, ALogP 1.89, HBA 5, HBD 2, PSA 89.71, QED 0.86
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(F)c(F)c(F)c(F)c23)C1(C)C
InChIKey: QZLZVRDMGYFIQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 411.44, ALogP 5.49, HBA 3, HBD 0, PSA 31.23, QED 0.29
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: NQTMRZNYLIGQCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.2138 nM (pChEMBL 9.670000076293945)
Descriptors: MW 339.48, ALogP 4.93, HBA 3, HBD 0, PSA 31.23, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: MCDBKPBDTVBVTL-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.5, ALogP 0.59, HBA 7, HBD 2, PSA 124.84, QED 0.66
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc4c(cc23)OCO4)C1(C)C
InChIKey: XRCNHDKTUWVWGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.49, ALogP 4.66, HBA 5, HBD 0, PSA 49.69, QED 0.72
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)Nc3ccccc3)c2C(N)=O)CO1
InChIKey: IDYHRMITSUOUJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 345.42, ALogP 3.34, HBA 4, HBD 3, PSA 93.45, QED 0.8
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)c(O)cc23)C1(C)C
InChIKey: BVHUBSXFEBLDQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.48, ALogP 4.34, HBA 5, HBD 2, PSA 71.69, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-UNHORJANSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): COc1cc2c(cc1O)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: YGUUURKMKPALCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.5, ALogP 4.65, HBA 5, HBD 1, PSA 60.69, QED 0.76
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
InChIKey: JCCIEQKRVYXDHE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 (unknown origin)
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 318.49, ALogP 3.89, HBA 4, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: HDUFIFHPLFCYGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.63, ALogP 6.52, HBA 5, HBD 0, PSA 49.69, QED 0.35
Compound (SMILES): Oc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1
InChIKey: ALLYNSCMTRSFNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.38, ALogP 2.36, HBA 5, HBD 1, PSA 44.01, QED 0.81
Compound (SMILES): Oc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: GDEQPGACTRNZFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 308.38, ALogP 2.36, HBA 5, HBD 1, PSA 44.01, QED 0.81
Compound (SMILES): S=c1sc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIKey: FJGOTAJCEJCFEV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.63, ALogP 5.16, HBA 5, HBD 0, PSA 11.41, QED 0.5
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(OCc4ccccc4)cccc23)C1(C)C
InChIKey: UIFVUGXLVUHXDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): FCCOc1ccccc1N1CCN(Cc2cc3ccccn3n2)CC1
InChIKey: GACKYORUNWZVHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): FCCOc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
InChIKey: MUMVCUPHGPDDKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): FCCOc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: DCOWEWUTRNVNCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C
InChIKey: GWKGBPWEUPDTSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCc4ccccc4)cc23)C1(C)C
InChIKey: DKGVGTDAGUCMNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: OHQURRXQRSULTO-MBJXGIAVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: OHQURRXQRSULTO-RKQHYHRCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](N)CC(C)C)c(C)c34)ccc2[nH]1
InChIKey: XQSGLDYOIWDBIR-CRAIPNDOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyl-trifluoromethyl coumarin
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 483.54, ALogP 4.44, HBA 8, HBD 2, PSA 116.76, QED 0.34
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CC[C@H]3CCCc4cccc1c43)CC2
InChIKey: JLFMYEAXZNPWBK-NFBKMPQASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 401.55, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): FCCOc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1
InChIKey: RGBHOSATWXCXSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 354.43, ALogP 3, HBA 5, HBD 0, PSA 33.01, QED 0.68
Compound (SMILES): Brc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)n1
InChIKey: RMXWGHDSQFWKHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.27, ALogP 2.81, HBA 5, HBD 0, PSA 36.67, QED 0.66
Compound (SMILES): Fc1cccc(N2CCN(Cc3cc4ccccn4n3)CC2)n1
InChIKey: CECDNRUCUZFOLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): Brc1cccc(N2CCN(Cc3cc4ccccn4n3)CC2)n1
InChIKey: ODVSDFIRQLJCEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 372.27, ALogP 2.81, HBA 5, HBD 0, PSA 36.67, QED 0.66
Compound (SMILES): CN(C)C(=O)C(=O)N(C)[C@H]1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: WBQCKUNNRLRPOG-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.48, ALogP 0.79, HBA 7, HBD 2, PSA 124.84, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O
InChIKey: WCPSDLOTJZKOSW-IZBQCXFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in electrically stimulated-mouse vas deferens
Measurement: Kd = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 765.88, ALogP 3.87, HBA 7, HBD 6, PSA 191.16, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: OSOOMYVRUVOQLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 350.79, ALogP 1.76, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): Fc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)n1
InChIKey: PWOUQMPSBBVTMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cccc(OCc4ccccc4)c23)C1(C)C
InChIKey: QFMHNGZEDPTVME-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 445.6, ALogP 6.51, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-TZMCWYRMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyl-trifluoromethyl coumarin
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)CN)c(C)c34)ccc2[nH]1
InChIKey: SJDOZKJTMVUAKV-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyl-trifluoromethyl coumarin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.44, ALogP 3.03, HBA 8, HBD 2, PSA 116.76, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: BRQIZRLRULPMKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 316.34, ALogP 1.1, HBA 5, HBD 3, PSA 113.65, QED 0.74
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(C(N)=O)cc34)ccc12
InChIKey: XZDKAVSSXNBWNJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 445.48, ALogP 3.66, HBA 6, HBD 2, PSA 112.77, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1C(N)=O
InChIKey: HSAQBRJGYZIVJP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 387.4, ALogP 3.39, HBA 5, HBD 2, PSA 117.53, QED 0.54
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: YDFKITVDFUHUQY-DATHZOKXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 546.66, ALogP 2.14, HBA 10, HBD 2, PSA 125.84, QED 0.35
Compound (SMILES): COc1cccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c12
InChIKey: JKHZPISEYADUGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: SJIOLEJMBXAEAX-CDJZJNNCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): COc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: JWKATRJTLFUZFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: SJIOLEJMBXAEAX-QMCAAQAGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human recombinant PYK2 by ESI-MS analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1C(N)=O
InChIKey: IAYJLHOAEWIYAY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 427.46, ALogP 4.18, HBA 5, HBD 2, PSA 103.54, QED 0.48
Compound (SMILES): COc1ccc2c(Oc3ccc4c(C(N)=O)cccc4c3)ccnc2c1
InChIKey: ISVKXCPIKLZVQW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 344.37, ALogP 4.29, HBA 4, HBD 1, PSA 74.44, QED 0.6
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): C#Cc1ccc(S(N)(=O)=O)cc1
InChIKey: OQPUCENNUFNCQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain by CO2 hydration method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 181.22, ALogP 0.32, HBA 2, HBD 1, PSA 60.16, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: SHHVJVSDLZXOHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): COc1cc2ncnc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1OC
InChIKey: ZYYNXHSAMWEIKK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 375.38, ALogP 3.69, HBA 6, HBD 1, PSA 96.56, QED 0.57
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12
InChIKey: PGINJTUIQUFAPP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.46, ALogP 3.97, HBA 7, HBD 1, PSA 91.8, QED 0.42
Compound (SMILES): COc1cccc2c1c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: OJELZJGBPRGETA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(O)cccc23)C1(C)C
InChIKey: UXNSOSUWFQBTCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): N[C@H]1CCCC[C@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-NTSWFWBYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): N[C@@H]1CCCC[C@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-PHDIDXHHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): COc1cc2ncnc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC
InChIKey: JLBAXNKYJZOYGQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 415.45, ALogP 4.48, HBA 6, HBD 1, PSA 82.57, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1OC
InChIKey: FNVQWFPDIYQCSF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.4, ALogP 4.3, HBA 5, HBD 1, PSA 83.67, QED 0.56
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)ccc23)C1(C)C
InChIKey: YNHUJCRFFWWTHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(O)cc23)C1(C)C
InChIKey: DBXZDGMTWMJNOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncccc4c32)cc1
InChIKey: KFUHNOUIIKZZNO-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.39, ALogP 1.65, HBA 6, HBD 3, PSA 126.54, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: YMZHRXONGJQIMG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 589.62, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: BIPPSOZOQMDQPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.43, ALogP 5.85, HBA 4, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: VHKZGNPOHPFPER-ONNFQVAWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 249.34, ALogP 2.8, HBA 3, HBD 0, PSA 57.93, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: HZYVHWDHIRWTNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.38, ALogP 3.89, HBA 5, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: JZLAJYOZJKREKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 589.62, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: SLDNXLAQRVJNJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 422.41, ALogP 5.46, HBA 4, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O
InChIKey: SJFBTAPEPRWNKH-CCKFTAQKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.28
Compound (SMILES): N[C@@H](CSC1(c2ccc(Cl)cc2)c2ccccc2-c2ccccc21)C(=O)O
InChIKey: BZRSNJXOHYRQSB-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.91, ALogP 4.76, HBA 3, HBD 2, PSA 63.32, QED 0.65
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)c2ccccc21
InChIKey: QGLHZICYIJSLGU-ZCXUNETKSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 468.51, ALogP 2.39, HBA 6, HBD 2, PSA 115.22, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: OSMXTIVEGNMCKM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.38, ALogP 3.89, HBA 5, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: AYRYBKNCRMZKNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.35, ALogP 6.1, HBA 4, HBD 1, PSA 51.85, QED 0.37
Compound (SMILES): Clc1ccc2c(N/N=C/c3cccnc3)ccnc2c1
InChIKey: WTCHDUNWZHYYBS-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.73, ALogP 3.73, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(NC(=O)c4c(Cl)cccc4Cl)cn3)cc2)CC1
InChIKey: ZSAUJCJWNBHXLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 457.37, ALogP 4.53, HBA 6, HBD 2, PSA 73.39, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(C)c1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: AERKVHQMODYBFE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 603.65, ALogP 6.11, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): COc1ccnc2c1c(-c1ccnc(N)n1)cn2C
InChIKey: CPQCGVRZSBLZLT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.62, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: ORWVKNRINMANEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 615.64, ALogP 5.36, HBA 9, HBD 3, PSA 120.95, QED 0.24
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)O)o3)cc12
InChIKey: JIKPDMWMLNNJQR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.43, ALogP 3.62, HBA 8, HBD 1, PSA 94.04, QED 0.53
Compound (SMILES): CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: ZHMRPXZRUZLCNL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 269.31, ALogP 2.39, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(O)c23)n1
InChIKey: JYGNOLIKBUTZNC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.71, ALogP 9.16, HBA 2, HBD 0, PSA 34.14, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)ccc4Cl)cn3)cc2)CC1
InChIKey: WNUWKJKIAMXFRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 622.03, ALogP 5.45, HBA 9, HBD 3, PSA 120.95, QED 0.25
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): N[C@H](Cc1nsnc1O)C(=O)O
InChIKey: SEVVPWOEIHLQGH-UWTATZPHSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Binding affinity at iGluR4o receptor expressed in sf9 cells by radioligand binding assay
Measurement: Ki = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 189.2, ALogP -0.8, HBA 6, HBD 3, PSA 109.33, QED 0.57
Compound (SMILES): N[C@@H](Cc1nsnc1O)C(=O)O
InChIKey: SEVVPWOEIHLQGH-REOHCLBHSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Binding affinity at iGluR4o receptor expressed in sf9 cells by radioligand binding assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 189.2, ALogP -0.8, HBA 6, HBD 3, PSA 109.33, QED 0.57
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: QSOPJLOXGPOPCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.34, ALogP 5.34, HBA 4, HBD 1, PSA 51.85, QED 0.62
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: HQHSJJZIICGOIX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: IFXXCDFBSLSCGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 577.73, ALogP 6.08, HBA 7, HBD 3, PSA 102.49, QED 0.24
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3)c2)c1
InChIKey: IRPDQNYYMPGXNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 581.68, ALogP 4.8, HBA 9, HBD 3, PSA 120.95, QED 0.26
Compound (SMILES): COc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: HFLCZNNDZKKXCS-OUUBHVDSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 assessed as renal glucose reabsorption
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 376.41, ALogP 0.46, HBA 7, HBD 4, PSA 108.61, QED 0.58
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: OPYOJVJATARELS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.33, ALogP 4.41, HBA 5, HBD 1, PSA 55.09, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: YNJXLRWECIJSPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 603.65, ALogP 6.11, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: FWYVIDHPTFCOBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 601.61, ALogP 5.11, HBA 9, HBD 3, PSA 120.95, QED 0.27
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: KZNXVRTZOQUIBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 522.26, ALogP 7.13, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: ZSEJGVQTBLJRCQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I]CRF from human CRF1 receptor expressed in CHO cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 327.47, ALogP 5.98, HBA 3, HBD 0, PSA 31.35, QED 0.65
Compound (SMILES): CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: VIZBSVDBNLAVAW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity for human CRF2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.48, ALogP 6.02, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: JIMJOFDKLFAAOU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 607.61, ALogP 5.94, HBA 7, HBD 3, PSA 102.49, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1
InChIKey: GYXYRHICZGGSGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 551.65, ALogP 4.79, HBA 8, HBD 3, PSA 111.72, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: ANLGZXDPMDHZMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 521.63, ALogP 4.79, HBA 7, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2cnoc2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: UIESULVIFHCGIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3784 nM (pChEMBL 5.420000076293945)
Descriptors: MW 526.6, ALogP 4.08, HBA 9, HBD 3, PSA 128.52, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NC2CCN(C)CC2)nc1
InChIKey: RCPGEVOBRRSEJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.54, ALogP 4.81, HBA 6, HBD 3, PSA 99.25, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1
InChIKey: CAUQFXUMOJTTIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 459.55, ALogP 3.49, HBA 7, HBD 3, PSA 102.49, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NCCN2CCOCC2)nc1
InChIKey: XTXBDMYKIBMUHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 528.54, ALogP 4.05, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1
InChIKey: IBPXYDUJQWENPM-XZOQPEGZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 E291A mutant
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 593.67, ALogP 4.54, HBA 5, HBD 5, PSA 128.43, QED 0.27
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)O
InChIKey: HLGHNIDFCLZGPX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.86, ALogP 5.12, HBA 4, HBD 1, PSA 73.98, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncnc1
InChIKey: MDBBPOZQZACUGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 8330 nM (pChEMBL 5.078999996185303)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NCCCN2CCOCC2)nc1
InChIKey: RETBYBLRWLXQHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 542.56, ALogP 4.44, HBA 7, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: RTGBHFYSFQEMPE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 604.64, ALogP 6.2, HBA 7, HBD 4, PSA 114.52, QED 0.2
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c2c(N)noc12
InChIKey: SWNPCLQLHUWVAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.42, ALogP 5.18, HBA 5, HBD 3, PSA 102.41, QED 0.43
Compound (SMILES): Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Cl)cc2)cc1
InChIKey: QNYNFUREPOMYSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 416.29, ALogP 5.21, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-LUJOEAJASA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66