lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cnc2c(cnn2/C=C/c2ccccc2)c1NCc1ccccc1
InChIKey: PQJWRSWFIWSZAV-VAWYXSNFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.41, ALogP 4.37, HBA 5, HBD 2, PSA 80.04, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2CC(CO)CO
InChIKey: LPEAGOQRECBYFR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 314.35, ALogP 0.99, HBA 7, HBD 4, PSA 117.42, QED 0.56
Compound (SMILES): COc1cccc(-c2cn(CC(CO)CO)c3ncnc(N)c23)c1
InChIKey: VJXMXBLKPWICFV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 328.37, ALogP 1.29, HBA 7, HBD 3, PSA 106.42, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccccc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: UNIJEKIDXOGBKE-LICLKQGHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.36, ALogP 1.36, HBA 5, HBD 3, PSA 107.86, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C(O)c3ccncc3)cc2)no1
InChIKey: HKBQSXZHQFVGSQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf-1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.42, ALogP 4.09, HBA 5, HBD 3, PSA 100.28, QED 0.65
Compound (SMILES): N#Cc1nc(N2CCCCC2)c(N)c(N2CCOCC2)n1
InChIKey: VLOWXSDNZJXGHP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 288.36, ALogP 0.76, HBA 7, HBD 1, PSA 91.3, QED 0.86
Compound (SMILES): CC(C)CNc1nc(C#N)nc(N2CCNCC2)c1N
InChIKey: PCCGUZVUPBIHJH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 275.36, ALogP 0.41, HBA 7, HBD 3, PSA 102.89, QED 0.73
Compound (SMILES): COCCNc1nc(C#N)nc(NCC(C)C)c1N
InChIKey: PXEODUYQGHLVHJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 264.33, ALogP 1.06, HBA 7, HBD 3, PSA 108.88, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2nc(C#N)nc(NCC(C)C)c2N)CC1
InChIKey: ZXQICUPPYQSPMO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 317.4, ALogP 0.67, HBA 7, HBD 2, PSA 111.17, QED 0.84
Compound (SMILES): CC(C)CNc1nc(C#N)nc(NC2CCS(=O)(=O)C2)c1N
InChIKey: BGDXMJHWJDPFBT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.41, ALogP 0.6, HBA 8, HBD 3, PSA 133.79, QED 0.72
Compound (SMILES): CC(C)CNc1nc(C#N)nc(N2CC(O)C2)c1N
InChIKey: WQUSEUSKTYYESC-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 262.32, ALogP 0.18, HBA 7, HBD 3, PSA 111.09, QED 0.71
Compound (SMILES): CC(C)CNc1nc(C#N)nc(NCc2nnn[nH]2)c1N
InChIKey: XWXGGFKBQKUWIK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 288.32, ALogP 0.12, HBA 9, HBD 4, PSA 154.11, QED 0.58
Compound (SMILES): Cc1ccc(Nc2nc(NCCN)ncc2C(N)=O)cc1
InChIKey: PHHCDYHRFLEBMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.34, ALogP 1, HBA 6, HBD 4, PSA 118.95, QED 0.63
Compound (SMILES): Cc1cc(Nc2nn(Cc3cc(F)ccc3F)c(=O)c3ccccc23)n[nH]1
InChIKey: SVTBFGDAWVMFBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 367.36, ALogP 3.5, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): Cc1cc(Nc2nn(C(C)C)c(=O)c3ccc(N4CCOCC4)cc23)n[nH]1
InChIKey: SCEZRTKACKYOHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 368.44, ALogP 2.59, HBA 7, HBD 2, PSA 88.07, QED 0.74
Compound (SMILES): Cc1cc(Nc2nn(C(C)C)c(=O)c3ccc(F)cc23)n[nH]1
InChIKey: ZIOTUBKUFYZZBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 301.33, ALogP 2.89, HBA 5, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): O=C(c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: CBKPIAWGRIOYGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.48, ALogP 6.15, HBA 3, HBD 1, PSA 58.22, QED 0.39
Compound (SMILES): NC(=O)c1ccc(-c2ccc(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1
InChIKey: SPFMZJNXKHQFFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 424.5, ALogP 4.35, HBA 3, HBD 2, PSA 92.08, QED 0.51
Compound (SMILES): O=C(C1CCC(c2ccccc2)CC1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: RJXRMGQTHWHLCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.53, ALogP 5.24, HBA 2, HBD 1, PSA 48.99, QED 0.67
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cn1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: XLAQCDVBVVLGIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.47, ALogP 4.64, HBA 3, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): Cn1c(C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc2ccccc21
InChIKey: VFQQFISLAQAPEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.51, ALogP 5.26, HBA 3, HBD 0, PSA 38.13, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: QHPOFXRONVSXAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.46, ALogP 5.51, HBA 3, HBD 0, PSA 46.34, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2ncc[nH]2)CC1
InChIKey: VKUGLBIVUHFKTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 331.42, ALogP 4.1, HBA 2, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: CTJLVLGGZRLZTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay
Measurement: IC50 > 6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 308.38, ALogP 2.69, HBA 2, HBD 1, PSA 63.4, QED 0.95
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(Cc2ncc[nH]2)CC1
InChIKey: PVLFKBFVRJQYSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.45, ALogP 4.17, HBA 2, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2ccccc2)C1
InChIKey: HMDJSTVCSNOIAW-AARCXHMLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 557.8, ALogP 6.66, HBA 5, HBD 1, PSA 56.67, QED 0.32
Compound (SMILES): O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)o3)CC2)[C@@H](c2ccccc2)C1
InChIKey: FVHNVQXWBIUQGH-ZGIBFIJWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 513.68, ALogP 5.41, HBA 5, HBD 1, PSA 69.81, QED 0.39
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)o3)CC2)[C@@H](c2ccccc2)C1
InChIKey: QVHYASLLUGSFEA-FRXPANAUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 527.71, ALogP 5.8, HBA 5, HBD 1, PSA 69.81, QED 0.36
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CC(=O)O)cc3)c3ncnc(N)c23)c1
InChIKey: RITVGOCDMOWMEO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.4, ALogP 3.31, HBA 6, HBD 2, PSA 103.26, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: AVJNAVXTQRCHTC-RQZCQDPDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 359.36, ALogP 1.06, HBA 6, HBD 4, PSA 128.09, QED 0.48
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1
InChIKey: AWZNBYHLUOOZQJ-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 373.39, ALogP 1.36, HBA 6, HBD 3, PSA 117.09, QED 0.55
Compound (SMILES): NCCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: RYVHFGOIFKGQFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.34, ALogP 2.1, HBA 6, HBD 4, PSA 118.95, QED 0.57
Compound (SMILES): NCCNc1ncc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: MJRLHEORMJRXGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 272.31, ALogP 0.69, HBA 6, HBD 4, PSA 118.95, QED 0.61
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: QWEWGXUTRTXFRF-KBPBESRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.42, ALogP 0.2, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3noc4ccccc34)CC2)CN1)N1CCC(F)(F)C1
InChIKey: WEDPAVPEFJUWLX-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 405.45, ALogP 1.55, HBA 6, HBD 1, PSA 64.85, QED 0.84
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4ccccc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: OFPBATBPZPEUGZ-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 405.45, ALogP 1.55, HBA 6, HBD 1, PSA 64.85, QED 0.84
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(Cc2nc3ccccc3[nH]2)CC1
InChIKey: QRNIQBUVEAFDFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.51, ALogP 5.32, HBA 2, HBD 1, PSA 48.99, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(c2ncc[nH]2)CC1
InChIKey: PNYGWNZQWFJTAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.47, ALogP 3.65, HBA 3, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(Cc2ncc[nH]2)CC1
InChIKey: LBWFDQTYUROFHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 381.5, ALogP 3.72, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(Cc2nc3ccccc3[nH]2)CC1
InChIKey: IBBDXGXVTHJLDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 431.56, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.49
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(c2ncc[nH]2)CC1
InChIKey: GSXRIRHZIVNZEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.41, ALogP 4.24, HBA 2, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5[nH]ncc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: CJGYNKHTIHLQLI-HHVFAUIBSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 449.68, ALogP 5.45, HBA 3, HBD 2, PSA 49.94, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: FOORCIAZMIWALX-JJIBRWJFSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.5, ALogP 3.64, HBA 5, HBD 0, PSA 36.66, QED 0.64
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OCC)c1OCC
InChIKey: VQOJFGFKIVFMDH-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh-Light2 cells after 48 hrs by Gli1 reporter gene assay in presence of SAG
Measurement: IC50 = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 479.96, ALogP 6.33, HBA 5, HBD 2, PSA 85.47, QED 0.29
Compound (SMILES): O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2ccccc2)C1
InChIKey: BYTINRYNDVFJIV-ZGIBFIJWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.2301 nM (pChEMBL 9.640000343322754)
Descriptors: MW 529.75, ALogP 5.88, HBA 5, HBD 1, PSA 56.67, QED 0.36
Compound (SMILES): CCc1nc(Cc2ccccc2)oc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIKey: OUTFXOAVNANEPM-XAGDYJCDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.8892 nM (pChEMBL 9.050000190734863)
Descriptors: MW 555.76, ALogP 6.37, HBA 5, HBD 1, PSA 69.81, QED 0.3
Compound (SMILES): CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIKey: IQJNWNIJNCRMPS-XAGDYJCDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.7603 nM (pChEMBL 9.119999885559082)
Descriptors: MW 571.83, ALogP 6.83, HBA 5, HBD 1, PSA 56.67, QED 0.27
Compound (SMILES): CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@H](CC(C)C)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIKey: AKDBQZUOKGFQSF-ILJQZKEFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.82, ALogP 6.69, HBA 5, HBD 1, PSA 56.67, QED 0.28
Compound (SMILES): Cc1cc(O)cc(O)c1/C=N/NC(=O)C1COc2ccccc2O1
InChIKey: WAHGGSFCHHBQFB-QGMBQPNBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.32, ALogP 1.7, HBA 6, HBD 3, PSA 100.38, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CC1
InChIKey: QXUOJUUIQTYMHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 250.31, ALogP 3.02, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H](CO)c1ccccc1
InChIKey: VWFOFGYBQLNHQS-KRWDZBQOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.39, ALogP 3.26, HBA 5, HBD 2, PSA 76.96, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2[C@H](CO)c1ccccc1
InChIKey: VWFOFGYBQLNHQS-QGZVFWFLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.39, ALogP 3.26, HBA 5, HBD 2, PSA 76.96, QED 0.6
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCN(C)C)cc3)c3ncnc(N)c23)c1
InChIKey: VSUFEXGSHZCMGR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.49, ALogP 3.78, HBA 6, HBD 1, PSA 69.2, QED 0.55
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCNCCO)cc3)c3ncnc(N)c23)c1
InChIKey: TYJIKBLDRFHCQM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.49, ALogP 2.8, HBA 7, HBD 3, PSA 98.22, QED 0.39
Compound (SMILES): COCCN(C)CCc1ccc(-n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1
InChIKey: FAMYHPWZEGLNRZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.54, ALogP 3.8, HBA 7, HBD 1, PSA 78.43, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2-c1ccc(OCCNCCO)cc1
InChIKey: ZLWLGAHYICQJMI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 405.46, ALogP 2.34, HBA 8, HBD 4, PSA 118.45, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: VEQHJEIRCVRBLK-GIJQJNRQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 377.81, ALogP 2.01, HBA 5, HBD 3, PSA 107.86, QED 0.56
Compound (SMILES): Cc1cc(C)cc(Nc2nc(CC3CCCC[C@H]3N)n3ccnc3c2C(N)=O)c1
InChIKey: JDLARZUZUCUWJE-OMOCHNIRSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 392.51, ALogP 3.25, HBA 6, HBD 3, PSA 111.33, QED 0.62
Compound (SMILES): COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)n3cc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1
InChIKey: UCDYGVBDFHZXEE-LEWJYISDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 501.59, ALogP 3.94, HBA 9, HBD 4, PSA 141.82, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(Nc3nccc(-c4nccs4)n3)c2)c1
InChIKey: KZAXSIUMEOOCFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.51, ALogP 4.54, HBA 8, HBD 1, PSA 94.07, QED 0.49
Compound (SMILES): c1ccc(COc2cccc(Nc3nccc(-c4nccs4)n3)c2)cc1
InChIKey: SMHUCMRAVFJCSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.44, ALogP 4.92, HBA 6, HBD 1, PSA 59.93, QED 0.53
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4ccncc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: LPIKRWDLQQKMQT-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 406.44, ALogP 0.94, HBA 7, HBD 1, PSA 77.74, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4cnccc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: YQVZUCGTBYZKJR-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 406.44, ALogP 0.94, HBA 7, HBD 1, PSA 77.74, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3cnccn3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: XFZMONZBKARRRP-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 366.42, ALogP 0.2, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: QNOWAPZUTKPHLM-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 433.43, ALogP 1.82, HBA 5, HBD 1, PSA 51.71, QED 0.74
Compound (SMILES): N#Cc1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1
InChIKey: NOMKZQKLENFAJZ-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 0.67, HBA 6, HBD 1, PSA 75.5, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(C3CC3)nc(SCC(C)=O)c2C#N)cc1
InChIKey: MIHMMHLOSHALFR-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.43, ALogP 4.19, HBA 5, HBD 0, PSA 62.98, QED 0.74
Compound (SMILES): CCCCCc1ccc(-c2ccc(/C=C/C(=O)N3CCCCC3)cc2)nc1
InChIKey: NCJYJNCEMKRGRV-FOWTUZBSSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.52, ALogP 5.51, HBA 2, HBD 0, PSA 33.2, QED 0.48
Compound (SMILES): COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIKey: WPHXYKUPFJRJDK-AHWVRZQESA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Inhibition of lipid-modified (octylated) form of SHH expressed in mouse s12 cells by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.7, ALogP 3.26, HBA 7, HBD 1, PSA 83.58, QED 0.54
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(N(C)C)ccc4[nH]3)c2)c1
InChIKey: UBHJFPVTEATUFS-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.93, ALogP 5.22, HBA 5, HBD 2, PSA 79.48, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIKey: BPQMGSKTAYIVFO-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.31, ALogP 4.71, HBA 4, HBD 1, PSA 76.13, QED 0.66
Compound (SMILES): CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1
InChIKey: ROYXIPOUVGDTAO-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.45, ALogP 4.91, HBA 6, HBD 1, PSA 51.45, QED 0.56
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3ncc4ccccn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: JURAKFHVLFDHDI-HNPKZYAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.65, ALogP 5.01, HBA 5, HBD 1, PSA 61.08, QED 0.47
Compound (SMILES): CC1(C)CC(O)CC(C)(CNS(=O)(=O)c2ccc3oc4ccccc4c3c2)C1
InChIKey: SOAHRORIZWYEIR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 401.53, ALogP 4.44, HBA 4, HBD 2, PSA 79.54, QED 0.68
Compound (SMILES): CC(Oc1ccc(Br)cc1Br)C(=O)Nc1cccc(C(C)O)c1
InChIKey: GKJWYULRCHAYTN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 443.13, ALogP 4.67, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CCCc1oc2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2c1C(=O)OCC
InChIKey: JYXFTAMWZQRAMQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 415.51, ALogP 4.98, HBA 5, HBD 1, PSA 85.61, QED 0.55
Compound (SMILES): C=CCn1c(CNc2ccccc2)nnc1SC(C)C(=O)N/N=C/c1cc(Br)ccc1O
InChIKey: QLTGOVCHIBKWSM-DHRITJCHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 515.44, ALogP 4.18, HBA 8, HBD 3, PSA 104.43, QED 0.16
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2CCC(CO)CO
InChIKey: NUHXAVCCOYAKQP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.37, ALogP 1.67, HBA 6, HBD 3, PSA 97.19, QED 0.64
Compound (SMILES): ClC(Cn1ncc2c(NC3CC3)ncnc21)c1ccccc1
InChIKey: AXVANFGGVFBCHD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.38, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): ClC(Cn1ncc2c(NCCc3ccccc3)ncnc21)c1ccccc1
InChIKey: FSEASSKBJKLGGN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.88, ALogP 4.46, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): CCCNc1ncnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: YCIRVYLCSOSYEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 315.81, ALogP 3.63, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): CCN(CC)c1ncnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: SRFZLXIQIPPTRA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.84, ALogP 3.65, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2-c1ccc(OCCNCCO)cc1
InChIKey: AARSJXWSYLCBSH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 405.46, ALogP 2.34, HBA 8, HBD 4, PSA 118.45, QED 0.33
Compound (SMILES): CN(C)CCc1ccccc1-n1cc(-c2cccc(O)c2)c2c(N)ncnc21
InChIKey: MUIFSXZDNITPGB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 373.46, ALogP 3.48, HBA 6, HBD 2, PSA 80.2, QED 0.56
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(OCCNCCO)cc3)c3ncnc(N)c23)c1
InChIKey: RFITULQKTDMTCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.49, ALogP 2.64, HBA 8, HBD 3, PSA 107.45, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(F)c1)cn2-c1ccc(OCCNCCO)cc1
InChIKey: XEKYHSJZQJBCGD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.45, ALogP 2.77, HBA 7, HBD 3, PSA 98.22, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: MERHWJXKNYWSPI-GIJQJNRQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.81, ALogP 2.01, HBA 5, HBD 3, PSA 107.86, QED 0.56
Compound (SMILES): O=C1CCc2cc(OCc3ccccc3)ccc2N1
InChIKey: AKRIMPREDWGAJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.3, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1
InChIKey: RVIMFNLCTIXVKN-CABCVRRESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant His-tagged human Syk kinase domain (Met343–Asn635) expressed in baculovirus-infected Sf9 insect cells using 100 uM peptide (AEEEIYGEFEAKKKK) as substrate measured by monitoring NADH depletion at 340 nm via a coupled PK/LDH assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.48, ALogP 1.67, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@H](C)CO)s3)n2)c1
InChIKey: PEGXADGTBNRSGV-CYBMUJFWSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.5, ALogP 3.38, HBA 7, HBD 3, PSA 100.03, QED 0.59
Compound (SMILES): NC(=O)c1c(Nc2cc(F)cc(F)c2)nc(N[C@@H]2CCCC[C@@H]2N)n2ccnc12
InChIKey: WTBBLBQFQMOQBJ-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.42, ALogP 2.53, HBA 7, HBD 4, PSA 123.36, QED 0.52
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIKey: NHHQJBCNYHBUSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 470.46, ALogP 3.63, HBA 10, HBD 3, PSA 128.75, QED 0.47
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ccc2C(N)=O)c1
InChIKey: GLYDOFDMRWDEDQ-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.44, ALogP 2.91, HBA 5, HBD 4, PSA 106.06, QED 0.67
Compound (SMILES): c1c[nH]c(-c2ccnc(Nc3ccc(Oc4ccc5c(c4)OCO5)cc3)n2)c1
InChIKey: AFIBYEYSGXQBHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.38, ALogP 4.74, HBA 6, HBD 2, PSA 81.29, QED 0.53
Compound (SMILES): c1ccn(CCOc2ccc(Nc3nccc(-c4nccs4)n3)cc2)c1
InChIKey: QQMARRRQCNDGAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.45, ALogP 4.22, HBA 7, HBD 1, PSA 64.86, QED 0.53
Compound (SMILES): FC(F)(F)c1ccc(Nc2nccc(-c3nccs3)n2)cc1
InChIKey: NTVZOZCVWXHSGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.31, ALogP 4.36, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1cncc(Oc2cccc(Nc3nccc(-c4nccs4)n3)c2)c1
InChIKey: ZLJCFZAJRAZCTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 347.4, ALogP 4.53, HBA 7, HBD 1, PSA 72.82, QED 0.57
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4cccnc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: IKTNUKQMSXPHHO-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 406.44, ALogP 0.94, HBA 7, HBD 1, PSA 77.74, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCCC1
InChIKey: KPWCBSSCODQEOX-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 330.44, ALogP -0.05, HBA 6, HBD 1, PSA 64.6, QED 0.84
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@@H](F)C1
InChIKey: ZVJAHPKIYVGDHR-ILXRZTDVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.43, ALogP -0.1, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@H](F)C1
InChIKey: ZVJAHPKIYVGDHR-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 348.43, ALogP -0.1, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1
InChIKey: PUWUJOOCFWTFJN-XQLPTFJDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp technique
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 366.42, ALogP -0.15, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(NC(=O)c2ccc3ccccc3c2)n1
InChIKey: YZYSKPCSXAEYOV-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.46, ALogP 5.17, HBA 5, HBD 1, PSA 59.29, QED 0.47
Compound (SMILES): CC(=O)c1cccc(Nc2nc(-c3ccccc3)cs2)c1
InChIKey: FTLHZVXQCNTOQH-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 294.38, ALogP 4.76, HBA 4, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: XCRBIEGWIQBOCM-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: YAESPPVVRGBJJH-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 317.8, ALogP 4.61, HBA 5, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1
InChIKey: KVQOGDQTWWCZFX-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.61, ALogP 4.62, HBA 5, HBD 0, PSA 25.85, QED 0.55
Compound (SMILES): Cc1cnccc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: CNMFLKLDTKDTBL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.86, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): O=C(c1ccco1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccccc1
InChIKey: CYRKFMVJGBDJQS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.36, ALogP 4.11, HBA 3, HBD 1, PSA 66.31, QED 0.59
Compound (SMILES): O=C(c1ccco1)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1
InChIKey: LKCODOHSUPYGTI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.37, ALogP 3.97, HBA 3, HBD 1, PSA 66.31, QED 0.61
Compound (SMILES): O=C(C1CCCC1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: ORZBMAPSWUHHIS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 398.87, ALogP 5.04, HBA 2, HBD 1, PSA 53.17, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccc(OC)cc1)CCCC3
InChIKey: ZNRGREFWBCWZAU-LJQANCHMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: KOVJJWYJLGKJAI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 560, ALogP 7.03, HBA 5, HBD 2, PSA 82.53, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: XEECUIDWJQYSIO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 576, ALogP 6.9, HBA 6, HBD 2, PSA 91.76, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C(F)(F)F)cc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: CTJDFSIKSQVUTF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 560, ALogP 7.03, HBA 5, HBD 2, PSA 82.53, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: VDRBYJICTVBZID-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]porcine glucagon from human recombinant glucagon receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 609.55, ALogP 7.27, HBA 6, HBD 2, PSA 91.76, QED 0.18
Compound (SMILES): CCN1C(=O)C(c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O
InChIKey: WRMRRJYVWNKAIL-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 447.46, ALogP 3.78, HBA 4, HBD 1, PSA 75.17, QED 0.78
Compound (SMILES): CCCN1C(=O)C(c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O
InChIKey: MTNQDFWIEBABOS-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 461.48, ALogP 4.17, HBA 4, HBD 1, PSA 75.17, QED 0.74