lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCn1c2c(c3ccncc3c1=O)C(=O)c1ccccc1-2
InChIKey: DUBDZPXTUCXYHD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human recombinant TDP2 using 19-mer single stranded DNA containing 5'-phosphotyrosine as substrate after 15 mins by PAGE
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.39, ALogP 2.56, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1
InChIKey: IXMCJACYFJDRFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.52, ALogP 2.56, HBA 7, HBD 1, PSA 89.99, QED 0.55
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)NC
InChIKey: DFWSVWORWUYNBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 1.74, HBA 6, HBD 2, PSA 92.79, QED 0.62
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)NCCF
InChIKey: QCYAIEMNEMCNGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.53, ALogP 2.08, HBA 6, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)NCCCF
InChIKey: NFJFPZUONVAFNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.56, ALogP 2.47, HBA 6, HBD 2, PSA 92.79, QED 0.45
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)N1CC(F)C1
InChIKey: RYSSHMFOXLUKBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.54, ALogP 2.17, HBA 6, HBD 1, PSA 84, QED 0.59
Compound (SMILES): COC1CN(c2ccc(C(=O)NC3(CC(N)=O)COC3)nc2OCC2CC2)C1
InChIKey: DVRPSQSROOCQMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 0.08, HBA 7, HBD 2, PSA 116.01, QED 0.61
Compound (SMILES): COC1CN(c2ccc(C(=O)OC(C)(C)c3cc(N)on3)nc2OCC2CC2)C1
InChIKey: JZTWQTQJHAUDDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 2.37, HBA 9, HBD 1, PSA 112.94, QED 0.66
Compound (SMILES): COC1CN(c2ccc(C(=O)NC(C)(C)Cc3nnc(-c4ccc(F)cc4)o3)nc2OCC2CC2)C1
InChIKey: JXVJDIAWUVGLSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.56, ALogP 3.65, HBA 8, HBD 1, PSA 102.61, QED 0.45
Compound (SMILES): COC1CN(c2ccc(C(=O)NCC3(O)CCCCC3)nc2OCC2CC2)C1
InChIKey: LIZJLQKIVJCYJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 2.13, HBA 6, HBD 2, PSA 83.92, QED 0.71
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC
InChIKey: JVMZQMRYIYTXKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2.36, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NCCF
InChIKey: SPIVMZAFVVMBMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 2.7, HBA 5, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(-c2cccnc2)o1
InChIKey: FENJHNQEXSOWIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.48, ALogP 3.44, HBA 8, HBD 1, PSA 106.27, QED 0.53
Compound (SMILES): CC(C)(Cc1nnc(-c2ccc(F)cc2)o1)NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIKey: MTANEHIKUNKVBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.51, ALogP 4.27, HBA 7, HBD 1, PSA 93.38, QED 0.47
Compound (SMILES): CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(-c2ccccc2)o1
InChIKey: PGJSPBWDSQONLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.49, ALogP 4.04, HBA 7, HBD 1, PSA 93.38, QED 0.53
Compound (SMILES): CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(C2CC2)o1
InChIKey: SVNXFSNLYHVJLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 3.25, HBA 7, HBD 1, PSA 93.38, QED 0.68
Compound (SMILES): CCOC(=O)C(CC)(CC)NC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1
InChIKey: VSSHUDIXCXMKSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 4.38, HBA 5, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): CC(C)(OC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1)c1cc(N)on1
InChIKey: DHKPUFSJXNHFGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 948.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 385.46, ALogP 4.19, HBA 7, HBD 1, PSA 100.47, QED 0.71
Compound (SMILES): COCCOCC(C)(C)c1cc(NC(=O)c2ccc(C3CCCC3)c(OCC3CC3)n2)on1
InChIKey: GHVRZHSSLXEEAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.57, ALogP 4.71, HBA 7, HBD 1, PSA 95.71, QED 0.46
Compound (SMILES): CCOCCOCC(C)(C)c1cc(NC(=O)c2ccc(C3CCCC3)c(OCC3CC3)n2)on1
InChIKey: WSDYEBITFNEXBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.6, ALogP 5.1, HBA 7, HBD 1, PSA 95.71, QED 0.41
Compound (SMILES): CC(C)(Cc1nnc(-c2ccc(F)cc2)o1)NC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1
InChIKey: FXPPWHQZVZRKJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB1 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 5.47, HBA 6, HBD 1, PSA 90.14, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2
InChIKey: VWCZQZNHWPQZGT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from cytosolic fraction of human recombinant mineralocorticoid receptor by scintillation counting analysis
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 298.39, ALogP 4.01, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): Cc1noc(C)c1-c1cc2c(cc1Cl)NC(C)(C)C(=O)C2(C)C
InChIKey: WOYXGESYPYMTAQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from cytosolic fraction of human recombinant mineralocorticoid receptor by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 332.83, ALogP 4.66, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): Cc1noc(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: YCRPDBNNDVYMBL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from cytosolic fraction of human recombinant mineralocorticoid receptor by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 338.45, ALogP 4.5, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): Cc1noc(C)c1-c1cc2c(c3c1OCO3)NC(C)(C)C(=O)C2(C)C
InChIKey: KQQINBWYAPFPKH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from cytosolic fraction of human recombinant mineralocorticoid receptor by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 342.4, ALogP 3.74, HBA 6, HBD 1, PSA 73.59, QED 0.85
Compound (SMILES): CC1(C)Nc2c(cc(-c3cccc4nccn34)c3c2CCC3)C(C)(C)C1=O
InChIKey: NULJELQRMSFKRP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from cytosolic fraction of human recombinant mineralocorticoid receptor by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 4.54, HBA 4, HBD 1, PSA 46.4, QED 0.69
Compound (SMILES): CC1(C)Nc2c(cc(-c3cncc4nccn34)c3c2CCC3)C(C)(C)C1=O
InChIKey: JUFCLSXJMQEBLB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from cytosolic fraction of human recombinant mineralocorticoid receptor by scintillation counting analysis
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 360.46, ALogP 3.94, HBA 5, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): CC1(C)Nc2c(cc(-c3cccc4nncn34)c3c2CCC3)C(C)(C)C1=O
InChIKey: KBFFQQCDKBTNHR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from cytosolic fraction of human recombinant mineralocorticoid receptor by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 3.94, HBA 5, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): CC1(C)Nc2c(cc(-c3ccnc4ncccc34)c3c2CCC3)C(C)(C)C1=O
InChIKey: FTBHWGQLEZPPMF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from cytosolic fraction of human recombinant mineralocorticoid receptor by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.48, ALogP 4.84, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)C2
InChIKey: GJQYFVVJUBJBIA-OGUMRPJFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing vincristine resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 566.6, ALogP 5.05, HBA 10, HBD 0, PSA 100.14, QED 0.23
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: NECCTVFNAYKBCX-JPYFANRKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing vincristine resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 596.63, ALogP 5.06, HBA 11, HBD 0, PSA 109.37, QED 0.21
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
InChIKey: XPNBVAOZAHYCST-CZNDPXEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing vincristine resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: VNMQONKZFZQPCT-CZNDPXEESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topotecan IC50 at 1 uM after 5 days by MTS assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 707.7, ALogP 6.05, HBA 12, HBD 1, PSA 138.47, QED 0.16
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
InChIKey: XPNBVAOZAHYCST-JHOUSYSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing vincristine resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: VNMQONKZFZQPCT-JHOUSYSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversing vincristine resistance measured as cell survival after 5 days by MTS assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 707.7, ALogP 6.05, HBA 12, HBD 1, PSA 138.47, QED 0.16
Compound (SMILES): CC1(C)CC[C@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(C#N)=C[C@]6(C)C5=CC(=O)[C@@]4([C@@H]2C1)N(C1CCCCC1)C3=O
InChIKey: KHPZRFSKOJGJEJ-YYHAPLCHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 8107 nM (pChEMBL 5.090000152587891)
Descriptors: MW 570.82, ALogP 7.5, HBA 4, HBD 0, PSA 78.24, QED 0.33
Compound (SMILES): CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: REMZATIPDXZDEV-CXFHPJBZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 19829 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.7, ALogP 6.79, HBA 4, HBD 0, PSA 75, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3(C)C)nc12
InChIKey: FUZRUDIEKWJRLC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of thrombin-induced Ca2+ responses pre-incubated for 30 mins before thrombin stimulation by FLIPR assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 495.6, ALogP 5.13, HBA 6, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): CCOC(=O)[C@H]1CCCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)[C@@H]1C
InChIKey: OLDPKSQUDSODMU-CJNGLKHVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of thrombin-induced Ca2+ responses pre-incubated for 30 mins before thrombin stimulation by FLIPR assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 478.45, ALogP 4.36, HBA 6, HBD 0, PSA 76.8, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)Cc4ccsc4)[C@@H](C)C3)nc12
InChIKey: XZOOMTKVHZNCPR-SFHVURJKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of thrombin-induced Ca2+ responses pre-incubated for 30 mins before thrombin stimulation by FLIPR assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 505.62, ALogP 4.64, HBA 6, HBD 0, PSA 70.81, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3n2)C(C)(C)C1
InChIKey: UPMAKYFEOQOERX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of trypsin-induced Ca2+ responses pre-incubated for 30 mins before trypsin stimulation by FLIPR assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 509.63, ALogP 5.3, HBA 6, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O
InChIKey: ZBOYJODMIAUJHH-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 475.59, ALogP 5.7, HBA 5, HBD 1, PSA 68.23, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cc5ccc(O)cc5oc4=O)CC3)nc(N)c2cc1OC
InChIKey: CNMNBFPDHZVEGX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 477.48, ALogP 2, HBA 10, HBD 2, PSA 144.25, QED 0.42
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cn(-c5cc6ccc(O)cc6oc5=O)nn4)CC3)nc(N)c2cc1OC
InChIKey: OLJMQMOCFLSIIF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 544.53, ALogP 1.58, HBA 13, HBD 2, PSA 174.96, QED 0.31
Compound (SMILES): CCN(CC)c1ccc2cc(-n3cc(C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIKey: PXYNXQORCWJBOI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 599.65, ALogP 2.72, HBA 13, HBD 1, PSA 157.97, QED 0.26
Compound (SMILES): COc1cc2nc(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)nc(N)c2cc1OC
InChIKey: MGYNRIYGDOFIPG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 678.73, ALogP 5.03, HBA 11, HBD 4, PSA 176.51, QED 0.14
Compound (SMILES): CCN(CC)c1ccc2cc(-n3cc(CN4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
InChIKey: KDSUSJUAJOGNPC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation counting analysis
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 585.67, ALogP 3.08, HBA 13, HBD 1, PSA 140.9, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F
InChIKey: HLMASOKCFIFSOF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 428.44, ALogP 4.78, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: MQOWSXSGMALBJL-QFQXNSOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Patchexpress patch clamp assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 495.52, ALogP 3.7, HBA 8, HBD 3, PSA 126.13, QED 0.34
Compound (SMILES): CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: RETOYYSEVCBIRN-JIPXPUAJSA-N
Target: Somatostatin receptor subtype 3 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q4L144
Assay: Binding affinity to dog SSTR3
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 525.55, ALogP 3.17, HBA 9, HBD 3, PSA 135.24, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NCCc3ccccc3F)c2)cn1
InChIKey: VZZBNVUECPZBOU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 632.74, ALogP 5.44, HBA 9, HBD 3, PSA 135.2, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NCCC(C)C)c2)cn1
InChIKey: QMIQVDXYVLMLBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 580.74, ALogP 5.11, HBA 9, HBD 3, PSA 135.2, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)O)c2)cn1
InChIKey: CBZPCOUPBNLTKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 511.59, ALogP 4.03, HBA 9, HBD 3, PSA 143.4, QED 0.3
Compound (SMILES): COc1ccc(-c2cccc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)c2)cn1
InChIKey: YJOJBHARNPIBLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 467.58, ALogP 4.33, HBA 8, HBD 2, PSA 106.1, QED 0.4
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(C(=O)O)cc(-c4ccc5c(c4)OCCO5)c3)cc2)s1
InChIKey: CTMXQXVWTYALGC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 538.61, ALogP 4.4, HBA 9, HBD 3, PSA 139.74, QED 0.3
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(C(=O)O)cc(-c4ccc5c(c4)OCO5)c3)cc2)s1
InChIKey: OVCRHCLTBHCCBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.58, ALogP 4.35, HBA 9, HBD 3, PSA 139.74, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)N(C)c4nnc(C)s4)cc3)cc(C(=O)NCCc3ccccc3F)c2)cn1
InChIKey: SVSDZFYNALLIFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 646.77, ALogP 5.47, HBA 9, HBD 2, PSA 126.41, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)NC(CO)CO)c2)cn1
InChIKey: IMIPCVCEURKASE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.68, ALogP 2.41, HBA 11, HBD 5, PSA 175.66, QED 0.17
Compound (SMILES): CCCCN(CCCC)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1
InChIKey: GDFPRWXAPVVXKC-FOWTUZBSSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 (unknown origin) assessed as reduction in [14C]lactate uptake incubated for 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.43, ALogP 4.09, HBA 4, HBD 1, PSA 73.56, QED 0.52
Compound (SMILES): COc1cc(N(CC(C)C)CC(C)C)ccc1/C=C(\C#N)C(=O)O
InChIKey: AZQDXDSMYKUVFI-LZYBPNLTSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 (unknown origin) assessed as reduction in [14C]lactate uptake incubated for 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 330.43, ALogP 3.81, HBA 4, HBD 1, PSA 73.56, QED 0.58
Compound (SMILES): CCCCCN(CCCCC)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1
InChIKey: LYZWLUWMPJZUDU-NBVRZTHBSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 (unknown origin) assessed as reduction in [14C]lactate uptake incubated for 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 358.48, ALogP 4.87, HBA 4, HBD 1, PSA 73.56, QED 0.33
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Tel-fused SRC (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Tel-fused MET (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tel-fused TYRO3 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tel-fused TYRO3 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FIBNUCOPNWMPIQ-ZPNBPFPUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 699.82, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: JLPWHJZNGMNKQZ-ZPNBPFPUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 699.82, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: RNBRMUYDOIRYOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 303.29, ALogP 4.45, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Fc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: ZCWSKWSPXNSPLS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using MFC substrate incubated for 30 mins
Measurement: IC50 = 4513 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.26, ALogP 3.85, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: CAFMTLCLARMZDZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using MFC substrate incubated for 30 mins
Measurement: IC50 = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.35, ALogP 3.94, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using MFC substrate incubated for 30 mins
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1c(F)cncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: WPQXLUHKXSHBCJ-UHFFFAOYSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of human CYP21 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by HTRF-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.29, ALogP 4.16, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ATYCQTCKIKMDME-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells co-expressing C-terminally modified GGalphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 717.8, ALogP 0, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2F)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RQLFTSFUIHSJFS-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells co-expressing C-terminally modified GGalphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 735.79, ALogP 0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UIDTXKYPXIOSNJ-JZVHMONDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells co-expressing C-terminally modified Galphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 767.81, ALogP 0.88, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N1
InChIKey: VMSBCHKIZLVMCK-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells co-expressing C-terminally modified GGalphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 717.8, ALogP 0, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: PAGDGWOISBNVEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from BRD4 (1 to 477) BD2 (unknown origin) harboring BD1 Y97A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.44, ALogP 2.77, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): COc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: FPQQERRFPULCIK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to 6-His-Thr BRD2 (1 to 473) BD1 (unknown origin) harboring BD2 Y386A mutant
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.44, ALogP 2.47, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): O=C(O)c1c(-c2ccc(O)cc2)ccc(CO)c1C#Cc1ccc(O)cc1
InChIKey: VBLCSEMPFRLYCH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 82560 nM (pChEMBL 4.079999923706055)
Descriptors: MW 360.37, ALogP 3.36, HBA 4, HBD 4, PSA 97.99, QED 0.54
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: PTQOZTZTQUKUFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 655.81, ALogP 1.46, HBA 12, HBD 0, PSA 146.96, QED 0.27
Compound (SMILES): CCOc1ccc(S(N)(=O)=O)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: JVXZMBUDPUAFTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.49, ALogP 2.54, HBA 8, HBD 1, PSA 125.88, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: CYHQRHAWKLTJOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 507.62, ALogP 2.83, HBA 9, HBD 0, PSA 106.34, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCO)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: YHADDVFZPXUAQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.54, ALogP 2.16, HBA 9, HBD 2, PSA 132.12, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC[C@H](C)O)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: GAMWIBJAJVPQNP-HNNXBMFYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 482.57, ALogP 2.55, HBA 9, HBD 2, PSA 132.12, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC[C@@H](C)O)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: GAMWIBJAJVPQNP-OAHLLOKOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.57, ALogP 2.55, HBA 9, HBD 2, PSA 132.12, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: ZNSXAPJASIYMJW-INIZCTEOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 480.59, ALogP 3.97, HBA 8, HBD 1, PSA 111.89, QED 0.41
Compound (SMILES): CCOc1ccc(S(=O)(=O)N[C@H](C)CC)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: ZNSXAPJASIYMJW-MRXNPFEDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 3715 nM (pChEMBL 5.429999828338623)
Descriptors: MW 480.59, ALogP 3.97, HBA 8, HBD 1, PSA 111.89, QED 0.41
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(S(=O)(=O)N2CCN(C)CC2)c(Cl)c1
InChIKey: VJAAXPKEDHFXAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 690.25, ALogP 2.11, HBA 12, HBD 0, PSA 146.96, QED 0.27
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(Cl)cc1
InChIKey: YXOGKIQQUJWBKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 528.04, ALogP 3.17, HBA 9, HBD 0, PSA 106.34, QED 0.38
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(Cl)cc1
InChIKey: SOOAOKZUUULBMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 4215 nM (pChEMBL 5.380000114440918)
Descriptors: MW 514.01, ALogP 2.83, HBA 9, HBD 1, PSA 115.13, QED 0.42
Compound (SMILES): COc1ccc(OC)c(C(C)NS(=O)(=O)NC(=O)OCc2ccccc2)c1
InChIKey: FCENVZQUPSLBLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: Ki = 0.0229 nM (pChEMBL 10.640000343322754)
Descriptors: MW 394.45, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C(C)NS(=O)(=O)NC(=O)OCc1ccccc1
InChIKey: DSRVEVDNVDPNPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: Ki = 0.0105 nM (pChEMBL 10.979999542236328)
Descriptors: MW 394.45, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1ccccc1C(C)NS(N)(=O)=O
InChIKey: QJHWFMNMXCDMAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: Ki = 0.0382 nM (pChEMBL 10.420000076293945)
Descriptors: MW 230.29, ALogP 0.55, HBA 3, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): NNC(=O)CN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIKey: GMNWJNNDLRAAGW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 340.34, ALogP 0.97, HBA 6, HBD 3, PSA 105.92, QED 0.44
Compound (SMILES): CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC(=O)[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: JQBGFIQMRGZVTJ-IMAUSQTQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Dixon plot analysis
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 454.7, ALogP 6.53, HBA 3, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@@]4(O)CC[C@H]5C(C)(C)[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIKey: XCPGTDNRNMDRGQ-HYOWRBRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Dixon plot analysis
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 544.82, ALogP 7.48, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)CCc4ccc(O)cc4)[C@]3(C)C(=O)O)[C@H]1CC[C@H]1C(=CC[C@@H]3[C@]1(C)CC[C@@H](O)[C@]3(C)CO)C2
InChIKey: ZBQYGDWMJWSCCD-JIJPZTSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Dixon plot analysis
Measurement: Ki = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 636.87, ALogP 7.07, HBA 6, HBD 4, PSA 124.29, QED 0.19
Compound (SMILES): CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: FMUNNDDBCLRMSL-AFFCZCIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Dixon plot analysis
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CCCC[C@@H](O)/C=C/C=C/C(=O)O
InChIKey: LQLIXKNTFAWRFM-CXJQTXMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Dixon plot analysis
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 184.24, ALogP 1.73, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC)cc1
InChIKey: VTKPZXDYXAYXHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 312.44, ALogP 2.25, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCCC(C)C2)cc1
InChIKey: MKMKPZPVJJLJPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.55, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCC(C)CC2)cc1
InChIKey: SIRACZNCQOOKOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 380.55, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1
InChIKey: GWLQPSFEBBJMAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 411.57, ALogP 1.95, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCN2CCCCC2)cc1
InChIKey: HCXBZZHMVMFRNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 395.57, ALogP 2.71, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCN(CC)CC)cc1
InChIKey: BGEZLRMKKOUMIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.56, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: VFRZRVNHBUIVIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 374.51, ALogP 3.43, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C)cc1
InChIKey: PYWDXTQXHIKFEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 374.51, ALogP 4.06, HBA 3, HBD 1, PSA 66.48, QED 0.76