lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(-c2csc(-c3ccc(O)cc3F)c2)c(F)c1
InChIKey: CFMSGFDIIDYVAI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 304.32, ALogP 4.77, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(-c2csc(-c3ccc(O)cc3Cl)c2)c(Cl)c1
InChIKey: CXTQGKLQFBDHGW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 337.23, ALogP 5.8, HBA 3, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Oc1ccc(-c2ccsc2-c2ccc(O)cc2F)c(F)c1
InChIKey: KKTKAMKVBQSPOV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 304.32, ALogP 4.77, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(-c2ccsc2-c2ccc(O)cc2Cl)c(Cl)c1
InChIKey: XPRHLASMRJSCFQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 337.23, ALogP 5.8, HBA 3, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc(O)cc2)sc1-c1ccc(O)cc1
InChIKey: BHMXTAGWVKFVFC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Cc1cc(O)ccc1-c1cc(C)c(-c2ccc(O)cc2C)s1
InChIKey: BDPFAHPWEFSOHU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 310.42, ALogP 5.42, HBA 3, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): Cc1cc(-c2ccc(O)cc2F)sc1-c1ccc(O)cc1F
InChIKey: GNILTJBSDFLHKN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 318.34, ALogP 5.08, HBA 3, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(O)cc2Cl)sc1-c1ccc(O)cc1Cl
InChIKey: SYKYEGTTWRENSH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 351.25, ALogP 6.11, HBA 3, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): Oc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(O)cc3F)s2)c(F)c1
InChIKey: CAUPDERAKBFXKP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 380.42, ALogP 6.44, HBA 3, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): Oc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(O)cc3Cl)s2)c(Cl)c1
InChIKey: POLKCEIJBMMAFV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 413.32, ALogP 7.47, HBA 3, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): Oc1ccc(-c2cc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)s2)cc1
InChIKey: PDYDEVVHZXJAQO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.43, ALogP 5.87, HBA 4, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): Oc1ccc(-c2cc(-c3ccc(O)cc3F)c(-c3ccc(O)cc3F)s2)c(F)c1
InChIKey: GXTFWRGMYKPXSN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.4, ALogP 6.28, HBA 4, HBD 3, PSA 60.69, QED 0.37
Compound (SMILES): Oc1ccc(-c2cc(-c3ccc(O)cc3Cl)c(-c3ccc(O)cc3Cl)s2)c(Cl)c1
InChIKey: NYWJATRQCFDSTF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.77, ALogP 7.83, HBA 4, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(-c2ccc(O)cc2C)o1
InChIKey: CHBFJOQURYCDFQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 280.32, ALogP 4.64, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(O)cc3Cl)o2)c(Cl)c1
InChIKey: GTBPLESAZYJDGC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 321.16, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): Oc1ccc(-c2cocc2-c2ccc(O)cc2)cc1
InChIKey: LIZFFBQEILHNIX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 252.27, ALogP 4.02, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): Cc1cc(O)ccc1-c1cocc1-c1ccc(O)cc1C
InChIKey: WGXQWLJYBOWUIR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 280.32, ALogP 4.64, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): Oc1ccc(-c2cocc2-c2ccc(O)cc2F)c(F)c1
InChIKey: GWZLCGQZXZLJLO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 288.25, ALogP 4.3, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Oc1ccc(-c2cocc2-c2ccc(O)cc2Cl)c(Cl)c1
InChIKey: XJYKKIXCQQOKHH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 321.16, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(O)cc3Cl)s2)c(Cl)c1
InChIKey: VTUSJVDCYSEYNA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 337.23, ALogP 5.8, HBA 3, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(-c2ccc(O)cc2F)s1
InChIKey: HYJPNXNZGSTEPA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 300.35, ALogP 4.94, HBA 3, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(-c2ccc(O)cc2Cl)s1
InChIKey: PXXCXFQBMVJSRQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 316.81, ALogP 5.46, HBA 3, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(-c2ccc(O)cc2C)s1
InChIKey: YNNUHVCXPCSFPM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 296.39, ALogP 5.11, HBA 3, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N2)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RQIHFUNZAUZASI-KOUBOAIGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1380.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: VQIXEONPCVIPEX-YMCSAOMISA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1348.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ZDDQEDZFEFRPKZ-HDKAIKTRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1461.76
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UWLJPBYBFVRKIJ-SWELWFFMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1443.7
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: UQJJFGSTWVWOKQ-RNSVJONMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1611.99
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O
InChIKey: DVVDZZBBFOAWRK-YTBIUMBYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1390.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O
InChIKey: CPGAVJUCCDNHKB-JHDDENTRSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 1440.69
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KWPCGMJHVHARPJ-LFSSYAHASA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1484.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: TVDLVAIMVYHXBW-UKBPAYCISA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1419.74
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: REGISJIVVXCRPS-HWAWXGHQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1338.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O
InChIKey: UKPZKTRZJRZOAR-HWAWXGHQSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1357.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: ZLONQBFTCKHPBT-VYBOCCTBSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1417.75
Compound (SMILES): C[C@@H](NC(=O)c1ccnc(F)c1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: QPBYRXLCFJQYEM-SCZZXKLOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 309.11
Compound (SMILES): C[C@@H](NC(=O)c1ccnc(Cl)c1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: MZMGOSAXJFLLPX-SCZZXKLOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.56
Compound (SMILES): C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChIKey: ABDXIQMAFUNGEW-ABAIWWIYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.18
Compound (SMILES): O=C(N[C@H](CO)C(=O)N1CCC[C@H]1B(O)O)c1ccnc2ccccc12
InChIKey: LKIQQVFCAWXCIN-CABCVRRESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 357.18
Compound (SMILES): CSCC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChIKey: AHJACGWELFVRGL-SJORKVTESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.3
Compound (SMILES): CC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DDSNGWWAXQJNCU-ZBFHGGJFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 355.2
Compound (SMILES): CCC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChIKey: IWRZGEUZPPZAJW-SJORKVTESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 369.23
Compound (SMILES): CCCC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChIKey: JBGDTCWHDBCIPT-MSOLQXFVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.26
Compound (SMILES): C=C1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@H]12
InChIKey: FPEGOJNBPHXMRU-GGZSWOCBSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.34, ALogP 2.29, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): COc1ccc(-c2c[nH]c3c2C(=O)c2cc[nH]c2C3=O)cc1
InChIKey: WHRBKXYATFHGDI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-Trp as substrate assessed as kynurenine level after 30 mins
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.29, ALogP 2.79, HBA 3, HBD 2, PSA 74.95, QED 0.6
Compound (SMILES): CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: JDGCMBGQWCYJJX-HCUBDLJJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.65, ALogP 5.76, HBA 7, HBD 2, PSA 114.13, QED 0.29
Compound (SMILES): CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F
InChIKey: JNFMPQWXZWILTQ-BIHRQFPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 567.66, ALogP 5.62, HBA 7, HBD 2, PSA 114.13, QED 0.31
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO)CC[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: FMEWWQCJNULALH-MQGJPIDWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 557.59, ALogP 4.71, HBA 7, HBD 3, PSA 125.13, QED 0.35
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3C)c(F)c2o1
InChIKey: WALBDOUQZAEZGC-RPHTVSPISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 541.6, ALogP 5.74, HBA 6, HBD 2, PSA 104.9, QED 0.37
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CF)CC[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: PTDPXTKFRXKFPZ-MQGJPIDWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 559.59, ALogP 5.69, HBA 6, HBD 2, PSA 104.9, QED 0.35
Compound (SMILES): CSC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: JYCYYQJMSNVVGZ-QGQQZZQASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.69, ALogP 6.08, HBA 7, HBD 2, PSA 104.9, QED 0.29
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3CS(C)(=O)=O)c(F)c2o1
InChIKey: DTSYJDOGUMIBDM-QGQQZZQASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 619.69, ALogP 4.76, HBA 8, HBD 2, PSA 139.04, QED 0.33
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3CN(C)C)c(F)c2o1
InChIKey: SYZGWFBQYQJUSG-HCUBDLJJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 584.66, ALogP 5.28, HBA 7, HBD 2, PSA 108.14, QED 0.33
Compound (SMILES): CON(C)C[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: OILLBCCQHSRTIV-HCUBDLJJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 600.66, ALogP 5.21, HBA 8, HBD 2, PSA 117.37, QED 0.29
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3CN3CCCO3)c(F)c2o1
InChIKey: QBPXXLNSCOZHOZ-VDVKDMFPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 612.67, ALogP 5.36, HBA 8, HBD 2, PSA 117.37, QED 0.31
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3CN3CCOCC3)c(F)c2o1
InChIKey: RQFGLPBPADHEDL-PZYJALBSSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 626.7, ALogP 5.05, HBA 8, HBD 2, PSA 117.37, QED 0.32
Compound (SMILES): COC1CN(C[C@@H]2CC[C@@H](CO[C@H]3CC[C@H](C(=O)O)CC3)N2C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)C1
InChIKey: FBHNELKHWDCBOW-VDVKDMFPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 626.7, ALogP 5.05, HBA 8, HBD 2, PSA 117.37, QED 0.3
Compound (SMILES): CO[C@H]1CCN(C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)[C@@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: DCZOSWBZKIQRAH-POWYHZRHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 557.59, ALogP 4.98, HBA 7, HBD 2, PSA 114.13, QED 0.38
Compound (SMILES): CO[C@@H]1CCN(C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)[C@@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: DCZOSWBZKIQRAH-RWAPRDRVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 557.59, ALogP 4.98, HBA 7, HBD 2, PSA 114.13, QED 0.38
Compound (SMILES): COC[C@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: YSEPKFBFYZRCEF-TWHAJKEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 571.62, ALogP 5.37, HBA 7, HBD 2, PSA 114.13, QED 0.33
Compound (SMILES): COC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F
InChIKey: YSEPKFBFYZRCEF-QGQQZZQASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 571.62, ALogP 5.37, HBA 7, HBD 2, PSA 114.13, QED 0.33
Compound (SMILES): COC[C@@H]1CC[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N1C(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F
InChIKey: BNQXJYCZJDLJRE-UDIDDNNKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA by fluorometric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 553.63, ALogP 5.23, HBA 7, HBD 2, PSA 114.13, QED 0.35
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DCSZDLQJXMHQAA-IIZANFQQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to vasopression V2 receptor (unknown origin) on isolated cell membrane by vasopression competition binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 772.82, ALogP -2.18, HBA 10, HBD 10, PSA 301.24, QED 0.1
Compound (SMILES): NC[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: HQIBDAUDZNGZFJ-LSBAASHUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to vasopression V2 receptor (unknown origin) on isolated cell membrane by vasopression competition binding assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 695.73, ALogP -4.17, HBA 10, HBD 10, PSA 307.03, QED 0.11
Compound (SMILES): Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1Cc1ccccc1
InChIKey: PKPQFKVOUWIHGY-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 603.42, ALogP 6.62, HBA 4, HBD 2, PSA 88.4, QED 0.24
Compound (SMILES): CCc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)C(=O)O
InChIKey: CBPNUSPLCWQDTD-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 500.52, ALogP 4.68, HBA 4, HBD 2, PSA 88.4, QED 0.49
Compound (SMILES): Cc1cccc(C(C)C)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)C(=O)O
InChIKey: QWKCHTVWYPJVFD-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 514.54, ALogP 5.24, HBA 4, HBD 2, PSA 88.4, QED 0.45
Compound (SMILES): COCCC1(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)CCCC1
InChIKey: PBIAFEAQIMQDNE-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.54, ALogP 4.09, HBA 5, HBD 2, PSA 97.63, QED 0.53
Compound (SMILES): Cc1cc(C(F)(F)F)n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: UJSGTHFOHGFQMM-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 527.33, ALogP 5.11, HBA 4, HBD 2, PSA 88.4, QED 0.47
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)cc(C(F)(F)F)n(C)c2=O)cc1)C(=O)O
InChIKey: CGDRAVDJURFDMP-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 506.91, ALogP 4.77, HBA 4, HBD 2, PSA 88.4, QED 0.5
Compound (SMILES): COc1ccc(Br)c(C(=O)N[C@@H](Cc2ccc(-c3cccn(C)c3=O)cc2)C(=O)O)c1
InChIKey: BWJPNBIUIHZRPA-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 485.33, ALogP 3.25, HBA 5, HBD 2, PSA 97.63, QED 0.54
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2cccn(C)c2=O)cc1)C(=O)O
InChIKey: VNNBTSYVKBFTEF-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.88, ALogP 3.44, HBA 4, HBD 2, PSA 88.4, QED 0.63
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)C(=O)O
InChIKey: SQKRZWKSHPTTCU-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.91, ALogP 3.75, HBA 4, HBD 2, PSA 88.4, QED 0.61
Compound (SMILES): Cc1ccn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: WVTAFEUTNNWYQO-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 459.33, ALogP 4.09, HBA 4, HBD 2, PSA 88.4, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)C(=O)O
InChIKey: APVDSPBBKYMHQH-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 506.91, ALogP 4.77, HBA 4, HBD 2, PSA 88.4, QED 0.5
Compound (SMILES): Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1C
InChIKey: IBAZQIKVHCLTHH-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 527.33, ALogP 5.11, HBA 4, HBD 2, PSA 88.4, QED 0.47
Compound (SMILES): Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)[nH]1
InChIKey: HHNBBKPRVOJRLK-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 513.3, ALogP 5.1, HBA 3, HBD 3, PSA 99.26, QED 0.43
Compound (SMILES): CCn1c(C)cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YJMZWKYEAOOTFS-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 541.35, ALogP 5.59, HBA 4, HBD 2, PSA 88.4, QED 0.41
Compound (SMILES): Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1CC1CC1
InChIKey: MBRLFPYOAMWDIP-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 567.39, ALogP 5.99, HBA 4, HBD 2, PSA 88.4, QED 0.35
Compound (SMILES): Cc1c(-c2ccc(C[C@H](NC(=O)c3c(C(C)C)cccc3C(C)C)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
InChIKey: OATPTBRMMUGYCZ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 505.62, ALogP 3.73, HBA 6, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): CCn1c(C)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(CC)c1=O
InChIKey: KQFDKGNSBOLNCZ-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 518.4, ALogP 3.76, HBA 6, HBD 2, PSA 110.4, QED 0.47
Compound (SMILES): CCn1c(C)c(-c2ccc(C[C@H](NC(=O)c3c(C)cccc3Cl)C(=O)O)cc2)c(=O)n(CC)c1=O
InChIKey: IECKVUVUZIOYDW-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 497.98, ALogP 3.41, HBA 6, HBD 2, PSA 110.4, QED 0.5
Compound (SMILES): CCn1c(C)c(-c2ccc(C[C@H](NC(=O)C3(CCOC)CCCC3)C(=O)O)cc2)c(=O)n(CC)c1=O
InChIKey: JOABXWLBYGYELJ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 499.61, ALogP 2.73, HBA 7, HBD 2, PSA 119.63, QED 0.49
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Cl)C(=O)O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
InChIKey: IVZFOISXFATECM-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 483.95, ALogP 2.76, HBA 6, HBD 2, PSA 110.4, QED 0.56
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1cn(C)c(=O)n(C)c1=O
InChIKey: XYXZMKHLXJARTF-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.34, ALogP 2.79, HBA 6, HBD 2, PSA 110.4, QED 0.55
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
InChIKey: NTFHSUUFBUDKFC-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 504.37, ALogP 3.1, HBA 6, HBD 2, PSA 110.4, QED 0.54
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Cl)C(=O)O)ccc1-c1cn(C)c(=O)n(C)c1=O
InChIKey: MWYWLZQVFNXNEI-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 469.93, ALogP 2.45, HBA 6, HBD 2, PSA 110.4, QED 0.58
Compound (SMILES): Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Br)C(=O)O)ccc1-c1cn(C)c(=O)n(C)c1=O
InChIKey: UKWYHTZGSXWVGK-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.38, ALogP 2.56, HBA 6, HBD 2, PSA 110.4, QED 0.53
Compound (SMILES): COc1cccc(Br)c1C(=O)N[C@@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c(C)c1)C(=O)O
InChIKey: SAVIQRVRXBFDPA-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 530.38, ALogP 2.26, HBA 7, HBD 2, PSA 119.63, QED 0.48
Compound (SMILES): COCCC1(C(=O)N[C@@H](Cc2ccc(-c3cn(C)c(=O)n(C)c3=O)c(C)c2)C(=O)O)CCCC1
InChIKey: VIWBDGPAOQYGRX-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 471.55, ALogP 1.77, HBA 7, HBD 2, PSA 119.63, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: VDTBQFHECRRIFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.48, ALogP 0.27, HBA 6, HBD 1, PSA 131.68, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(CN2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: YEMSGMXUEYBUME-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 388.45, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)c(Cl)c1
InChIKey: PTQAGVNOBNCQFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 408.87, ALogP 0.89, HBA 6, HBD 1, PSA 131.68, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: PTMPPGLFZQZAPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.42, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)c1
InChIKey: CUADQAQEEQKSCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 374.42, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccccc1N1S(=O)(=O)c2ccccc2S1(=O)=O
InChIKey: OANGNCCVTPMLCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.42, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): CCc1ccc(O)cc1O
InChIKey: VGMJYYDKPUPTID-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate assessed as monophenolase activity by spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 138.17, ALogP 1.66, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Cc1cc(O)c(C)c(O)c1
InChIKey: GHVHDYYKJYXFGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin) incubated for 0.25 hrs by DTNB-reagent based Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 138.17, ALogP 1.71, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H](C)Cc2cccc(F)c2)c1.Cl
InChIKey: XUZIZYABVIGQTE-OTAQOGQISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.52, ALogP 2.48, HBA 5, HBD 3, PSA 72.2, QED 0.58
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC(C)Cc2cccc(F)c2)c1.Cl
InChIKey: XUZIZYABVIGQTE-NNANKNBJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.52, ALogP 2.48, HBA 5, HBD 3, PSA 72.2, QED 0.58