lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CNCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: XTBKPRIJPGOTAX-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 721.77, ALogP 5.1, HBA 7, HBD 2, PSA 109.86, QED 0.2
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CNCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: FMQSMZIECQFOSI-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 735.8, ALogP 5.49, HBA 7, HBD 2, PSA 109.86, QED 0.18
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CNCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
InChIKey: JHCMQWQZXDESCL-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 749.83, ALogP 5.88, HBA 7, HBD 2, PSA 109.86, QED 0.16
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc(C(=O)O)cc3)c3ccccc3n2)c1
InChIKey: GRHVGELKFLMPKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of MAPK p38alpha
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 355.4, ALogP 5.05, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3)[nH]c2n1
InChIKey: YHWUBFBUCSKQSU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 428.72, ALogP 5.29, HBA 4, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)c(Cl)c3)[nH]c2n1
InChIKey: HVYYWYVBZRALDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.17, ALogP 5.94, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(-c4ccccc4)cc3)[nH]c2n1
InChIKey: OBTGJXIDKZVSAG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.37, ALogP 6.3, HBA 4, HBD 3, PSA 79.62, QED 0.28
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccccc3)c2n1
InChIKey: ODNOXDGDVDWXGJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 autophosphorylation in human U251 cells incubated for 60 mins prior to VEGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 394.28, ALogP 4.57, HBA 5, HBD 2, PSA 68.76, QED 0.53
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccccc3Cl)c2n1
InChIKey: AIZJPCNAKJGBKZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFBB-induced PDGFRbeta autophosphorylation in human SF539 cells incubated for 60 mins prior to PDGFBB-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.72, ALogP 5.22, HBA 5, HBD 2, PSA 68.76, QED 0.47
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccc(Cl)cc3)c2n1
InChIKey: BHRRBEIGFFNGJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGF-induced VEGFR1 autophosphorylation in human A498 cells incubated for 60 mins prior to VEGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 79900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 428.72, ALogP 5.22, HBA 5, HBD 2, PSA 68.76, QED 0.47
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccc4ccccc4c3)c2n1
InChIKey: PRGYTISLIUZBSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 autophosphorylation in human U251 cells incubated for 60 mins prior to VEGF-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 444.34, ALogP 5.72, HBA 5, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): COc1cc(Cn2ccc3c(Nc4cccc(Br)c4)nc(N)nc32)cc(OC)c1OC
InChIKey: MXJWLONICANFEW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFBB-induced PDGFRbeta autophosphorylation in human SF539 cells incubated for 60 mins prior to PDGFBB-induction measured after 10 mins by phosphotyrosine ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 484.35, ALogP 4.59, HBA 8, HBD 2, PSA 96.45, QED 0.4
Compound (SMILES): c1ccc([C@@H]2CO[C@H](C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-RYUDHWBXSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc(C2COC(C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc([C@H]2CO[C@H](C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-NEPJUHHUSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc([C@@H]2CO[C@@H](C3=NCCN3)CO2)cc1
InChIKey: MPFNVJVLRBBPHX-NWDGAFQWSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc([C@H]2COC[C@@H](C3=NCCN3)O2)cc1
InChIKey: OQACXTOHBUWXII-NEPJUHHUSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc([C@@H]2COC[C@@H](C3=NCCN3)O2)cc1
InChIKey: OQACXTOHBUWXII-RYUDHWBXSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.14, HBA 4, HBD 1, PSA 42.85, QED 0.83
Compound (SMILES): c1ccc(C2(c3ccccc3)COC(C3=NCCN3)CO2)cc1
InChIKey: GTRWYVABSCIMJN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.38, ALogP 2.35, HBA 4, HBD 1, PSA 42.85, QED 0.95
Compound (SMILES): c1ccc(C2(c3ccccc3)COCC(C3=NCCN3)O2)cc1
InChIKey: VMIZIRROPNWIIU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.38, ALogP 2.35, HBA 4, HBD 1, PSA 42.85, QED 0.95
Compound (SMILES): Cc1nc2ccc(Oc3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: GDCLPRBKLVQFME-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 410.49, ALogP 4.15, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nc2ncc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: AZYIPQZUIGVQDL-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 410.49, ALogP 4.15, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nc2ncc(Oc3ccc(Br)cc3F)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ZTAFCEBIDQEIEY-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 1299.87 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.39, ALogP 4.91, HBA 6, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): Cc1nc2ccc(Oc3ccc(Cl)cc3F)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: YGJJZTOCYLHLSM-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.94, ALogP 4.81, HBA 6, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nc2ccc(Oc3ccc4c(c3)OCO4)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ZFKOKTXAQZSURA-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 13598.78 nM (pChEMBL 4.869999885559082)
Descriptors: MW 436.51, ALogP 3.74, HBA 8, HBD 0, PSA 78.71, QED 0.6
Compound (SMILES): COc1ccc2cccc(Oc3ccc4nc(C)n(C[C@H]5CCCN(C(C)C)C5)c(=O)c4n3)c2n1
InChIKey: CZCNIZFMOBPOKU-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 473.58, ALogP 4.57, HBA 8, HBD 0, PSA 82.37, QED 0.41
Compound (SMILES): Cc1nc2ccc(Oc3ccc(F)c4cccnc34)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: GLVRFLRDWCHDAD-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 129.99 nM (pChEMBL 6.889999866485596)
Descriptors: MW 461.54, ALogP 4.7, HBA 7, HBD 0, PSA 73.14, QED 0.43
Compound (SMILES): Cc1nc2cnc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: DAFSCUDUKCWLDL-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.49, ALogP 4.15, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nc2cnc(Oc3ccc(Cl)cc3F)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ONJYCUBPRIPKCO-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.94, ALogP 4.81, HBA 6, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nc2cnc(Oc3ccc4ncsc4c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: IAOJMVQPBCXIRY-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 449.58, ALogP 4.62, HBA 8, HBD 0, PSA 73.14, QED 0.44
Compound (SMILES): Cc1nc2cnc(Oc3ccc(F)c4cccnc34)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: CNHLUIVXXBPRHX-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 461.54, ALogP 4.7, HBA 7, HBD 0, PSA 73.14, QED 0.43
Compound (SMILES): Cc1nc2ncc(Oc3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ODQAANQNXCBEOY-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 411.48, ALogP 3.55, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): Cc1nc2ncc(Oc3ccc(Cl)cc3F)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: SLLPFGCVLARIOH-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 445.93, ALogP 4.2, HBA 7, HBD 0, PSA 73.14, QED 0.59
Compound (SMILES): Cc1nc2ncc(Oc3ccc(F)c4cccnc34)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: DIKDHUPJACSGDO-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 462.53, ALogP 4.09, HBA 8, HBD 0, PSA 86.03, QED 0.44
Compound (SMILES): Cc1nc2cnc(Oc3cccc4cccnc34)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: YKYQOSSJIYZLAT-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.55, ALogP 4.56, HBA 7, HBD 0, PSA 73.14, QED 0.45
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1C)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: QYECFARCXNQNIC-ZUYLYXQESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 623.84, ALogP 4.63, HBA 5, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cccc(C)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: QEYBJXMORXQWQF-ORDGYQPLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 623.84, ALogP 4.63, HBA 5, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(C)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NTONSIJVBYVWAO-ORDGYQPLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 623.84, ALogP 4.63, HBA 5, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1Cl)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: IPLZSZYYIDNCKU-VMVDRLPDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 644.26, ALogP 4.98, HBA 5, HBD 4, PSA 102.57, QED 0.2
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cccc(Cl)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: LUTNLDZCVBTUNF-MCWJOJKXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 644.26, ALogP 4.98, HBA 5, HBD 4, PSA 102.57, QED 0.2
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(Cl)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: OTQBPUFJWXXQDR-MCWJOJKXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 644.26, ALogP 4.98, HBA 5, HBD 4, PSA 102.57, QED 0.2
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1F)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: RINJWQDHHUYRSR-VMVDRLPDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 627.81, ALogP 4.46, HBA 5, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cccc(F)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: FVAULEYZZJJPQP-MCWJOJKXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 627.81, ALogP 4.46, HBA 5, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(F)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: IWDHAXQKFKAZRS-MCWJOJKXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 627.81, ALogP 4.46, HBA 5, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cc(Cl)cc(Cl)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: VMZLJSJMQIJQNE-ANAOGEIGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 678.71, ALogP 5.63, HBA 5, HBD 4, PSA 102.57, QED 0.18
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cc(F)cc(F)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: IJARXYCZSFMVRI-ANAOGEIGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 645.8, ALogP 4.6, HBA 5, HBD 4, PSA 102.57, QED 0.2
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(C(F)(F)F)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: MUTHYBUYHXYYND-MCWJOJKXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 677.81, ALogP 5.34, HBA 5, HBD 4, PSA 102.57, QED 0.18
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(C(C)(C)C)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: SPJOCSPTXXQQQQ-JPZUFNMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 665.92, ALogP 5.62, HBA 5, HBD 4, PSA 102.57, QED 0.18
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(OC)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: PKJOFWLLGRGGPY-FFZGIQLDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 639.84, ALogP 4.33, HBA 6, HBD 4, PSA 111.8, QED 0.2
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
InChIKey: NDXJIXWTFPGHAI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl
InChIKey: ISFRHUBPXUQPEV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.77, ALogP 3.33, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1F
InChIKey: KFLLCGLJRIFHBA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.31, ALogP 2.81, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(F)c1
InChIKey: GRTUMJJZJZNLTJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.31, ALogP 2.81, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)c(C)c1
InChIKey: OIGQZTMGBRXJGV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 >= 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.35, ALogP 2.98, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1-c1ccncc1
InChIKey: IEHLSMOTICOXDQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.41, ALogP 3.74, HBA 6, HBD 1, PSA 90.14, QED 0.54
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1N1CCOCC1
InChIKey: ODCZTIYVQFAGNO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 394.43, ALogP 2.51, HBA 7, HBD 1, PSA 89.72, QED 0.69
Compound (SMILES): O=C(NCc1ccncc1)c1ncoc1-c1ccc(Oc2ccccc2)c(Cl)c1
InChIKey: SDVYNDQTJXGRQO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 405.84, ALogP 5.11, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1
InChIKey: LCQRNLSJVMJXSZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.31, ALogP 2.07, HBA 6, HBD 1, PSA 90.14, QED 0.78
Compound (SMILES): COc1ncc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl
InChIKey: HHPDSXQOWLZSJM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.76, ALogP 2.72, HBA 6, HBD 1, PSA 90.14, QED 0.76
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)nc1Cl
InChIKey: WRXXFXXFVZTLLY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 344.76, ALogP 2.72, HBA 6, HBD 1, PSA 90.14, QED 0.72
Compound (SMILES): COc1cnc(-c2ocnc2C(=O)NCc2ccncc2)cc1Cl
InChIKey: HVBDEXVIGNSGMV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 344.76, ALogP 2.72, HBA 6, HBD 1, PSA 90.14, QED 0.76
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnc(Cl)c2)cc1Cl
InChIKey: NUTHTHBJRHLFCA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.21, ALogP 3.98, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc([N+](=O)[O-])cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: CQDFDYIAENVHDT-SDDWGXRISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 654.81, ALogP 4.23, HBA 7, HBD 4, PSA 145.71, QED 0.12
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(C(=O)OC)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: RTINGDYJFFRKGJ-ZUYLYXQESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 667.85, ALogP 4.11, HBA 7, HBD 4, PSA 128.87, QED 0.15
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccc(N)cc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: UPEHNMHOXIXNAU-MCWJOJKXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPF-K(5-Fam)-NH2 from recombinant human His-tagged-XIAP BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 624.83, ALogP 3.91, HBA 6, HBD 5, PSA 128.59, QED 0.15
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C(C)=O)nccc12
InChIKey: SNGVLDNQSXBDPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.26, ALogP 2.93, HBA 3, HBD 1, PSA 54.98, QED 0.7
Compound (SMILES): Oc1ccc2ccc(=S)oc2c1
InChIKey: XUMJTYZMTAEULK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 178.21, ALogP 2.87, HBA 3, HBD 1, PSA 33.37, QED 0.63
Compound (SMILES): C=CCOc1ccc2oc(=O)ccc2c1
InChIKey: SKCYGVFSCSKCJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2oc(=O)ccc2c1
InChIKey: QWMIJMAYGIBZKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.41
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2oc(=S)ccc2c1
InChIKey: OMKXOCMIIFVIAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 292.48
Compound (SMILES): Oc1ccc2oc(=S)ccc2c1
InChIKey: FGHZVFOCIYABBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 178.21, ALogP 2.87, HBA 3, HBD 1, PSA 33.37, QED 0.63
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2ccc(=O)oc2c1
InChIKey: ZRNFFKTXFYQLAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 276.41
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc2ccc(=S)oc2c1
InChIKey: CUOZXHRKZBILNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 292.48
Compound (SMILES): C=CCOc1cc(=O)oc2ccccc12
InChIKey: LWRKLYVFSHDLMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): C=CCOc1ccc2oc(=S)ccc2c1
InChIKey: BFJPCOLVRFNXSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 218.28, ALogP 3.73, HBA 3, HBD 0, PSA 22.37, QED 0.58
Compound (SMILES): C=CCOc1ccc2ccc(=S)oc2c1
InChIKey: JKHHDRMDQLMVSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 218.28, ALogP 3.73, HBA 3, HBD 0, PSA 22.37, QED 0.58
Compound (SMILES): C=CCOc1cc(=S)oc2ccccc12
InChIKey: MEMTWQDEDUVXIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 218.28, ALogP 3.73, HBA 3, HBD 0, PSA 22.37, QED 0.58
Compound (SMILES): O=c1ccc2ccc(OCCO)cc2o1
InChIKey: VUUDXIAZPYKJIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 206.2, ALogP 1.16, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)OCCOc2ccc3ccc(=O)oc3c2)cc1
InChIKey: RCBJZLPHIUHSSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 360.39, ALogP 2.89, HBA 6, HBD 0, PSA 82.81, QED 0.38
Compound (SMILES): O=c1ccc2ccc(OCCF)cc2o1
InChIKey: FBHXAUGTHCZQOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 208.19, ALogP 2.14, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: IPGFTURWEBMLSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 322.36, ALogP 4.36, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)OC(C)(C)C)ccc12
InChIKey: PMMDIGKKLWVZFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 275.3, ALogP 3.45, HBA 4, HBD 1, PSA 68.54, QED 0.81
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DGOKKNPUISUUGY-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Competitive inhibition of human CSNK2A1/2B by non-radiometric capillary electrophoresis method in presence of cosubstrate ATP
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 279.34, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): O=C1CCCc2c1c1c(n2CCc2ccccc2)-c2ccccc2C1=O
InChIKey: SOUZORJPTHGIJA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone efflux after 30 mins by FACS method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 341.41, ALogP 4.46, HBA 3, HBD 0, PSA 39.07, QED 0.55
Compound (SMILES): O=C1CCCc2c1c1c(n2CCCc2ccccc2)-c2ccccc2C1=O
InChIKey: JCCWMVJVFGZDBV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.44, ALogP 4.85, HBA 3, HBD 0, PSA 39.07, QED 0.52
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1c1c(n2Cc2ccccc2)-c2ccccc2C1=O
InChIKey: IYBGEDYTGXXMMX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 403.48, ALogP 5.66, HBA 3, HBD 0, PSA 39.07, QED 0.39
Compound (SMILES): Brc1cccc(-c2nc(-c3cccnc3)ns2)c1
InChIKey: OBAQZPONMJOLHP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 318.2, ALogP 4.03, HBA 4, HBD 0, PSA 38.67, QED 0.72
Compound (SMILES): COc1cccc(-c2nc(-c3cccnc3)ns2)c1
InChIKey: TVLQFEWBCFZACU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 5321 nM (pChEMBL 5.269999980926514)
Descriptors: MW 269.33, ALogP 3.28, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Fc1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: HQGXMKVGHPPWRD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.31, ALogP 4.01, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Clc1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: ITTJXMWPRXVXQA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 234.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 272.76, ALogP 4.53, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Brc1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: FUYXVZUYIRXAPQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 317.21, ALogP 4.63, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: QIDATLHCTUJRGO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 268.34, ALogP 3.88, HBA 4, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): c1cncc(-c2csc(-c3ccncc3)n2)c1
InChIKey: RJSRAVGLLFFTHO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 239.3, ALogP 3.27, HBA 4, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): Oc1ccc(-c2nc(-c3cccnc3)cs2)cc1
InChIKey: XCFIQSRDXZBCQL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 2548 nM (pChEMBL 5.590000152587891)
Descriptors: MW 254.31, ALogP 3.58, HBA 4, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): Clc1cc(-c2nc(-c3cccnc3)cs2)ccn1
InChIKey: PRMYSIUAWGYBCG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 273.75, ALogP 3.92, HBA 4, HBD 0, PSA 38.67, QED 0.66
Compound (SMILES): COc1cc(-c2nc(-c3cccnc3)cs2)ccn1
InChIKey: QLNODILXMAEXNY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 269.33, ALogP 3.28, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Cc1cnccc1-c1nc(-c2cccnc2)cs1
InChIKey: MIIRYQLGPCKCTF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 253.33, ALogP 3.58, HBA 4, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): Brc1ccc(-c2csc(-c3ccncc3)n2)cn1
InChIKey: GXAMFEXHKCHEHF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 285.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 318.2, ALogP 4.03, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): Brc1ccc(-c2csc(-c3cccnc3)n2)cn1
InChIKey: WROYMBIVFWYNSA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 318.2, ALogP 4.03, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(-c3ccncc3)n2)cn1
InChIKey: UWOWYLWXAGOBPH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 82.54 nM (pChEMBL 7.079999923706055)
Descriptors: MW 269.33, ALogP 3.28, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): CCOc1ccc(-c2csc(-c3ccncc3)n2)cn1
InChIKey: HMVDBEYZQDVLSY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 283.36, ALogP 3.67, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(-c3cccnc3)n2)cn1
InChIKey: SNFIGQBBKZOQSH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 35.12 nM (pChEMBL 7.449999809265137)
Descriptors: MW 269.33, ALogP 3.28, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): CC(C(=O)Nc1ccc2c(c1)OCC2)n1c(-c2cscn2)nc2ccccc21
InChIKey: WTYJTTONBVBGNX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.47, ALogP 4.29, HBA 6, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)c2)cc1Cl
InChIKey: FYPBWYRJVFZUDM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.8, ALogP 3.64, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): COc1cc(CNC(=O)c2ncoc2-c2ccc(OC)c(Cl)c2)ccn1
InChIKey: CMKYBUFVJSEEFL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.8, ALogP 3.34, HBA 6, HBD 1, PSA 86.48, QED 0.71
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C(F)(F)F)c2)cc1Cl
InChIKey: ACCHERNYKNJQCA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.77, ALogP 4.35, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnnc2)cc1Cl
InChIKey: FTVSRDXTCVDLNI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.76, ALogP 2.72, HBA 6, HBD 1, PSA 90.14, QED 0.76
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccnc(C)n2)cc1Cl
InChIKey: JURAKDUDMWGHDP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.79, ALogP 3.03, HBA 6, HBD 1, PSA 90.14, QED 0.75
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCc2ccncc2)cc1Cl
InChIKey: NYYMLWAYQLILSL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.8, ALogP 3.37, HBA 5, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccn3ccnc3c2)cc1Cl
InChIKey: KBXYDHLQCHHCKO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta-mediated CRMP-2 phosphorylation by cell based assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.81, ALogP 3.58, HBA 6, HBD 1, PSA 81.66, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: MBQCZEPAGIDJLM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.43, ALogP 3.81, HBA 6, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): CSc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: YTKFVLQPSPLXGG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay in presence of bovine serum albumin
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.5, ALogP 4.52, HBA 6, HBD 1, PSA 59.81, QED 0.52