lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1
InChIKey: KLTXCAGJAJFJJW-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to recombinant His-tagged MTH1 isoform p18 (M1 to V156 residues) (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 337.38, ALogP 3.36, HBA 5, HBD 2, PSA 72.48, QED 0.75
Compound (SMILES): CN(C)C(=O)Cc1ccc(-c2nc(N)nc3ccccc23)cc1
InChIKey: IYSIGMIQNYJRNC-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 306.37, ALogP 2.51, HBA 4, HBD 1, PSA 72.11, QED 0.81
Compound (SMILES): CCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccn1
InChIKey: CRTFNLYUCMUSJG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liquid scintillation counting method
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 431.45, ALogP 3.53, HBA 8, HBD 1, PSA 118.38, QED 0.47
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccn1
InChIKey: QAENAMLACJRJGI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liquid scintillation counting method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 445.48, ALogP 3.92, HBA 8, HBD 1, PSA 118.38, QED 0.43
Compound (SMILES): CC(C)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccn1
InChIKey: ULFGUFFMEYNCKQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liquid scintillation counting method
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 445.48, ALogP 4.09, HBA 8, HBD 1, PSA 118.38, QED 0.45
Compound (SMILES): CCCc1c(-c2ccccn2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1
InChIKey: SLRXSFQHNXRKQK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liquid scintillation counting method
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.48, ALogP 3.92, HBA 8, HBD 1, PSA 118.38, QED 0.43
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
InChIKey: UISONOSIQKJKKZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.4, ALogP 3.99, HBA 8, HBD 1, PSA 118.38, QED 0.45
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: RRPYZEWVBYBTJC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes assessed as stimulation of [35S]GTPgamma binding incubated for 45 mins by liquid scintillation counting method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.41, ALogP 4.59, HBA 7, HBD 1, PSA 105.49, QED 0.44
Compound (SMILES): O=C(CCCc1csc(/C=C/c2ccccc2)n1)NO
InChIKey: HJPIJALRLZVGMS-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 (1 to 482 residues) expressed in Sf21 cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.37, ALogP 3.14, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): Cc1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C
InChIKey: KZQHXEXOFLVWIM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 460.79, ALogP 5.41, HBA 5, HBD 0, PSA 53.35, QED 0.48
Compound (SMILES): CCn1c(C)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIKey: KBODCQLTBUAPTM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.81, ALogP 5.89, HBA 5, HBD 0, PSA 53.35, QED 0.42
Compound (SMILES): COc1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C
InChIKey: LABQCJCOJDAOTP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 476.79, ALogP 5.11, HBA 6, HBD 0, PSA 62.58, QED 0.46
Compound (SMILES): CN(C)c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C
InChIKey: RUTJDPQPSRQBEG-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 489.83, ALogP 5.17, HBA 6, HBD 0, PSA 56.59, QED 0.45
Compound (SMILES): CCN(CC)c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C
InChIKey: XCLOHPFOALUOLZ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 517.88, ALogP 5.95, HBA 6, HBD 0, PSA 56.59, QED 0.35
Compound (SMILES): CN(c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C)C1CC1
InChIKey: XBEMBJJFOOIYGP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.87, ALogP 5.7, HBA 6, HBD 0, PSA 56.59, QED 0.38
Compound (SMILES): COCCN(C)c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C
InChIKey: JKNSQWIRRVKJLE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.88, ALogP 5.18, HBA 7, HBD 0, PSA 65.82, QED 0.35
Compound (SMILES): CCOC(=O)CN(C)c1cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc(=O)n1C
InChIKey: YPMPMJSCBXLNPC-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 561.89, ALogP 5.1, HBA 8, HBD 0, PSA 82.89, QED 0.27
Compound (SMILES): Cn1c(N2CCCCC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIKey: RVVACDYMBPVRNL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 529.89, ALogP 6.09, HBA 6, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): Cn1c(N2CCOCC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIKey: AWWXPCCSNMKHGY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 531.87, ALogP 4.94, HBA 7, HBD 0, PSA 65.82, QED 0.42
Compound (SMILES): CN1CCN(c2cc(OCc3cc(F)c(Oc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)nc(=O)n2C)CC1
InChIKey: FFUJWARHMSHZEP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 544.91, ALogP 4.85, HBA 7, HBD 0, PSA 59.83, QED 0.41
Compound (SMILES): COC1CCN(c2cc(OCc3cc(F)c(Oc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)nc(=O)n2C)CC1
InChIKey: VCOLVCCPNCTOQA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 559.92, ALogP 5.72, HBA 7, HBD 0, PSA 65.82, QED 0.35
Compound (SMILES): Cn1c(N2CCC(F)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIKey: YJHWHYLLVQUSQC-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 547.88, ALogP 6.04, HBA 6, HBD 0, PSA 56.59, QED 0.35
Compound (SMILES): Cn1c(N2CCC(F)(F)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIKey: OXVBPJHDHKYZAP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 565.87, ALogP 6.34, HBA 6, HBD 0, PSA 56.59, QED 0.33
Compound (SMILES): Cn1c(N2CCN(C3CC3)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIKey: QOWHDNHDLZYUKL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 570.95, ALogP 5.39, HBA 7, HBD 0, PSA 59.83, QED 0.36
Compound (SMILES): Cn1c(N2CCSCC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIKey: QBCCISVSZSEGIY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 547.93, ALogP 5.66, HBA 7, HBD 0, PSA 56.59, QED 0.37
Compound (SMILES): Cn1c(N2CCS(=O)(=O)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIKey: FLCSHCSBIFPQJJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Binding affinity to human Lp-PLA2 by ITC assay
Measurement: Kd = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 579.93, ALogP 4.34, HBA 8, HBD 0, PSA 90.73, QED 0.4
Compound (SMILES): Cn1c(N2CCOCC2)cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc1=O
InChIKey: YERHBAYMIPUSGH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 495.89, ALogP 4.66, HBA 7, HBD 0, PSA 65.82, QED 0.5
Compound (SMILES): Cn1c(N2CCOCC2)cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIKey: HGMODZYWSFTDMK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 513.88, ALogP 4.8, HBA 7, HBD 0, PSA 65.82, QED 0.44
Compound (SMILES): Cn1c(N2CCOCC2)cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(C#N)c2)nc1=O
InChIKey: PMEUVHXCUQCPNX-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF as substrate measured for 10 mins by plate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 520.9, ALogP 4.53, HBA 8, HBD 0, PSA 89.61, QED 0.47
Compound (SMILES): O=c1c(Cc2ccncc2)coc2ccccc12
InChIKey: CKGJGNLNAFKOLX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 953.6 nM (pChEMBL 6.019999980926514)
Descriptors: MW 237.26, ALogP 2.78, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): COc1ccc2c(=O)c(Cc3ccncc3)coc2c1
InChIKey: TZFNSNYHPAPRBT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 3270.6 nM (pChEMBL 5.489999771118164)
Descriptors: MW 267.28, ALogP 2.79, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): O=c1c(Cc2ccncc2)coc2cc(F)ccc12
InChIKey: OCBNOJQCXPPEOP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 317.3 nM (pChEMBL 6.5)
Descriptors: MW 255.25, ALogP 2.92, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): O=c1cc(Cc2ccncc2)oc2ccccc12
InChIKey: MMRWEOIBRCKBDK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 = 1235.3 nM (pChEMBL 5.909999847412109)
Descriptors: MW 237.26, ALogP 2.78, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): COc1ccc2c(=O)cc(Cc3ccncc3)oc2c1
InChIKey: FXOYDDAWDCXMJL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 30 mins by HPTLC analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 267.28, ALogP 2.79, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): O=c1cc(Cc2ccncc2)oc2cc(F)ccc12
InChIKey: BAYJSUFIUXAGBB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 255.25, ALogP 2.92, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): O=c1c(Cn2ccnc2)coc2ccccc12
InChIKey: ZIXRXPUFLIGPTM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 179.6 nM (pChEMBL 6.75)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.67
Compound (SMILES): COc1ccc2c(=O)c(Cn3ccnc3)coc2c1
InChIKey: ZDCWVUORJCJNGQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 372.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.72
Compound (SMILES): O=c1c(Cn2ccnc2)coc2cc(F)ccc12
InChIKey: CQMWKVLJUZWXNK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 244.22, ALogP 2.18, HBA 4, HBD 0, PSA 48.03, QED 0.69
Compound (SMILES): O=c1cc(Cn2ccnc2)oc2ccccc12
InChIKey: PYYAMCXYNZXUHX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.67
Compound (SMILES): COc1ccc2c(=O)cc(Cn3ccnc3)oc2c1
InChIKey: AFYIVBZLHCYIPP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 1600.8 nM (pChEMBL 5.800000190734863)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.72
Compound (SMILES): O=c1cc(Cn2ccnc2)oc2cc(F)ccc12
InChIKey: FOMAYSUTUHONIX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 326.9 nM (pChEMBL 6.489999771118164)
Descriptors: MW 244.22, ALogP 2.18, HBA 4, HBD 0, PSA 48.03, QED 0.69
Compound (SMILES): O=c1c(Cc2c[nH]cn2)coc2ccccc12
InChIKey: WOBGJBMBDUMJOB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 226.24, ALogP 2.11, HBA 3, HBD 1, PSA 58.89, QED 0.73
Compound (SMILES): COc1ccc2c(=O)c(Cc3c[nH]cn3)coc2c1
InChIKey: INEMNHDNMHFZNK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 108.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.26, ALogP 2.12, HBA 4, HBD 1, PSA 68.12, QED 0.78
Compound (SMILES): O=c1c(Cc2c[nH]cn2)coc2cc(F)ccc12
InChIKey: RAMDGMPXIREKEE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 244.22, ALogP 2.25, HBA 3, HBD 1, PSA 58.89, QED 0.75
Compound (SMILES): O=c1c(Cc2cccnc2)coc2ccccc12
InChIKey: LCKLKXBPLGAYBN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 2.78, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): COc1ccc2c(=O)c(Cc3cccnc3)coc2c1
InChIKey: REPSNXJVRDVPOD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 2.79, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): O=c1c(Cc2cccnc2)coc2cc(F)ccc12
InChIKey: JNZPPYXHZNFQRY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.25, ALogP 2.92, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): O=c1cc(Cc2cccnc2)oc2ccccc12
InChIKey: ZOJRPINUUBMRNJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 2.78, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): COc1ccc2c(=O)cc(Cc3cccnc3)oc2c1
InChIKey: PDDFVUAMNUBBPB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 2.79, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): O=c1cc(Cc2cccnc2)oc2cc(F)ccc12
InChIKey: BGVQGOIDTQODPE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate for 6 hrs by HPTLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.25, ALogP 2.92, HBA 3, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): O=C(O)Cc1noc2ccccc12
InChIKey: BVSIAYQIMUUCRW-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 > 1258925.41 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 177.16, ALogP 1.45, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): CC1CNc2c(cccc2S(N)(=O)=O)C1
InChIKey: UVJPSTJAUUZEKC-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 > 1258925.41 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 226.3, ALogP 0.94, HBA 3, HBD 2, PSA 72.19, QED 0.75
Compound (SMILES): O=C(CO)NC1CCCc2ccccc21
InChIKey: BBTOVZWCAMQWRJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 > 1258925.41 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 205.26, ALogP 1.17, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): O=C(Nc1cncnc1)c1ccccc1
InChIKey: RKVZLNKZLQVUID-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 1000000 nM (pChEMBL 3)
Descriptors: MW 199.21, ALogP 1.73, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): OCc1ccc2nsnc2c1
InChIKey: XJUBKVSCNJIWMB-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 > 1258925.41 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 166.21, ALogP 1.18, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): NC(=O)NCC(O)c1ccccc1
InChIKey: FLUILQHBSBEUEE-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 794328.23 nM (pChEMBL 3.0999999046325684)
Descriptors: MW 180.21, ALogP 0.39, HBA 2, HBD 3, PSA 75.35, QED 0.63
Compound (SMILES): Nc1ccc(Oc2ccccc2)nn1
InChIKey: IGTXIZACJFSMLX-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 125892.54 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 187.2, ALogP 1.85, HBA 4, HBD 1, PSA 61.03, QED 0.78
Compound (SMILES): Cc1cc2cc(C)c(SCC(=O)O)nc2cc1C
InChIKey: YMBCXERRVFJOHI-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 261.35, ALogP 3.34, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CC(C)C(Sc1ncnc2ccccc12)C(=O)O
InChIKey: MMTRXNPQSGVRLY-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.33, ALogP 2.83, HBA 4, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): NC(=O)c1sccc1-c1ccccc1
InChIKey: SFIDPJRHRJFVLK-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 158489.32 nM (pChEMBL 3.799999952316284)
Descriptors: MW 203.27, ALogP 2.51, HBA 2, HBD 1, PSA 43.09, QED 0.8
Compound (SMILES): NC(=O)c1ccccc1-c1ccccc1
InChIKey: GTKIGDZXPDCIKR-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 158489.32 nM (pChEMBL 3.799999952316284)
Descriptors: MW 197.24, ALogP 2.45, HBA 1, HBD 1, PSA 43.09, QED 0.79
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)sc2ncn(C)c(=O)c12
InChIKey: JGWCKTKEAXLFMZ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.36, ALogP 2.56, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)sc2ncn(C)c(=O)c12
InChIKey: ASNBXKQNRLENSL-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 291.38, ALogP 1.98, HBA 5, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)sc2ncn(C)c(=O)c12
InChIKey: WWCSDOYMDJIHCO-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 > 630957.34 nM (pChEMBL 3.200000047683716)
Descriptors: MW 291.38, ALogP 1.93, HBA 5, HBD 0, PSA 55.2, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc[nH]c(=O)c3c2C)c1
InChIKey: YTPTYSBZPXABAQ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 299.36, ALogP 2.85, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc[nH]c(=O)c3c2C)cc1
InChIKey: OSNWPBHOPCRVJT-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 299.36, ALogP 2.85, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): Cc1c(C(=O)Nc2cccnc2)sc2nc[nH]c(=O)c12
InChIKey: LIPVFOXDPDTLCW-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 251188.64 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 286.32, ALogP 1.94, HBA 5, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2ccon2)sc2nc[nH]c(=O)c12
InChIKey: ZRCQQTWERWOPFG-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 276.28, ALogP 1.53, HBA 6, HBD 2, PSA 100.88, QED 0.74
Compound (SMILES): Cc1c(C(=O)Nc2cccs2)sc2nc[nH]c(=O)c12
InChIKey: AJMWNCXAJMALBZ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.36, ALogP 2.61, HBA 5, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): Cc1c(C(=O)Nc2nncs2)sc2nc[nH]c(=O)c12
InChIKey: CDWYKQOLMLZLKK-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.33, ALogP 1.4, HBA 7, HBD 2, PSA 100.63, QED 0.74
Compound (SMILES): CCOC(=O)Cc1ccccc1NC(=O)c1sc2nc[nH]c(=O)c2c1C
InChIKey: MFLNREODASSGPE-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 371.42, ALogP 2.65, HBA 6, HBD 2, PSA 101.15, QED 0.67
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2CC(=O)O)sc2nc[nH]c(=O)c12
InChIKey: FLKHRDPJVSXBIP-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.36, ALogP 2.17, HBA 5, HBD 3, PSA 112.15, QED 0.67
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2CO)sc2nc[nH]c(=O)c12
InChIKey: HBIGTJMPHSPCGI-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 2.04, HBA 5, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2S(N)(=O)=O)sc2nc[nH]c(=O)c12
InChIKey: VBMLVVSZVZDDCG-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.41, ALogP 1.19, HBA 6, HBD 3, PSA 135.01, QED 0.64
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2S(C)(=O)=O)sc2nc[nH]c(=O)c12
InChIKey: AAFLUSBRHRUSDN-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 363.42, ALogP 1.95, HBA 6, HBD 2, PSA 108.99, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)Nc1ccccc1
InChIKey: POEKPHWQBHTGOI-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 199526.23 nM (pChEMBL 3.700000047683716)
Descriptors: MW 275.33, ALogP 2.34, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): O=C(O)Cc1ccccc1C(=O)Nc1ccccc1
InChIKey: OHPBHIFNOJKRNJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 316227.77 nM (pChEMBL 3.5)
Descriptors: MW 255.27, ALogP 2.57, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: KNGRVLZMXYMFIB-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.15, ALogP 3.34, HBA 2, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1ccccc1
InChIKey: FHLXQYMYAPZTBV-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.3, ALogP 3.33, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(O)Cc1ccccc1C(=O)Nc1ccc(-c2cc[nH]n2)cc1
InChIKey: YSSZUZAPGNXUSY-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.34, ALogP 2.96, HBA 3, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: IHUPDLORJYONDM-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 240.26, ALogP 2.04, HBA 2, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): NC(=O)c1ccc(N2CCc3ccccc3C2=O)cc1
InChIKey: HFWMJHWTZMXIAT-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 1.99, HBA 2, HBD 1, PSA 63.4, QED 0.9
Compound (SMILES): O=C(Nc1cnc(-c2cc[nH]n2)nc1)c1ccccc1
InChIKey: WJBUIHVZBYQBKQ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 265.28, ALogP 2.12, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): O=C1c2ccccc2CCN1c1ccc(-c2cc[nH]n2)cc1
InChIKey: NEEFLDGZGNPYSN-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.34, ALogP 3.28, HBA 2, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1.Cl
InChIKey: IILQESWQPZIAGP-HNCPQSOCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccccc1
InChIKey: GRFHEJWFORZSDZ-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 291.35, ALogP 2.92, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccccc1
InChIKey: GRFHEJWFORZSDZ-KRWDZBQOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 291.35, ALogP 2.92, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): NCCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
InChIKey: OWLHMJKZMQMINV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 305.38, ALogP 3.31, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): NCC(C(=O)Nc1ccc2c(O)nccc2c1)c1ccccc1
InChIKey: VRTIYEVICIOFFV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 307.35, ALogP 2.62, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1F
InChIKey: XSLGXORDRSUYJV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 309.34, ALogP 3.05, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(F)c1
InChIKey: MLQKYFPACBDBKH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 309.34, ALogP 3.05, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(F)cc1
InChIKey: QSEUXVQZBXOFII-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 309.34, ALogP 3.05, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): NCC(C(=O)Nc1ccc2c(O)nccc2c1)c1ccc(F)cc1
InChIKey: GTKRFHRWGZORCF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.34, ALogP 2.76, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(F)c(F)c1
InChIKey: RJLLJBZEZDINHE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 327.33, ALogP 3.19, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1Cl
InChIKey: HLWGVAQBKGLZSV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 325.8, ALogP 3.57, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(Cl)c1
InChIKey: ZVFLPMRKUMCSBA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 325.8, ALogP 3.57, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1
InChIKey: VJCCWFNUFSJBNG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 325.8, ALogP 3.57, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1Cl
InChIKey: IOPYRKZQOGSZBC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 360.24, ALogP 4.22, HBA 3, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1ccccc1C(CN)C(=O)Nc1ccc2cnccc2c1
InChIKey: HZJMZJLBFBXTOF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 305.38, ALogP 3.22, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): Cc1cccc(C(CN)C(=O)Nc2ccc3cnccc3c2)c1
InChIKey: YYMPKYQDXPQRRR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 305.38, ALogP 3.22, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): Cc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIKey: RYNNRJOFAOTZJJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 305.38, ALogP 3.22, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(O)c1
InChIKey: ICLJCKFICCZLEK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 307.35, ALogP 2.62, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(O)cc1
InChIKey: HBCOPUFXVGPTPG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 307.35, ALogP 2.62, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(O)c(O)c1
InChIKey: VWNKWTPRMLMOGX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 323.35, ALogP 2.33, HBA 5, HBD 4, PSA 108.47, QED 0.55
Compound (SMILES): Cc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1O
InChIKey: JQJZTJLGOHMYCT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 321.38, ALogP 2.93, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): COc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1O
InChIKey: ZYEVARMRKIMOSZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 337.38, ALogP 2.63, HBA 5, HBD 3, PSA 97.47, QED 0.66
Compound (SMILES): COc1cccc(C(CN)C(=O)Nc2ccc3cnccc3c2)c1
InChIKey: AZRJSJKAKKYRQE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 321.38, ALogP 2.92, HBA 4, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): COc1ccc(C(CN)C(=O)Nc2ccc3cnccc3c2)cc1
InChIKey: IVYSMGOPLAGZLP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 321.38, ALogP 2.92, HBA 4, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OCc2ccccc2)cc1
InChIKey: CHZAIOXTFUWBNH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.48, ALogP 4.49, HBA 4, HBD 2, PSA 77.24, QED 0.48
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(CO)c1
InChIKey: JBHKYGFZVUIOSS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using RSK2 peptide (KKRNRTLTK) as substrate after 180 mins by luminescent kinase assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 321.38, ALogP 2.41, HBA 4, HBD 3, PSA 88.24, QED 0.67