lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=C/C(=N/NC(=O)c2snnc2C)c2ccc(O)cc2)cc1
InChIKey: AQIQDTVKCYWMAY-KUZSRZIKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 378.46, ALogP 3.71, HBA 6, HBD 2, PSA 87.47, QED 0.52
Compound (SMILES): COc1ccc(C(/C=C/c2ccc(C)cc2)=N\NC(=O)c2snnc2C)cc1
InChIKey: OZUZYCMRXPIBJC-VBYNVFIDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 392.48, ALogP 4.01, HBA 6, HBD 1, PSA 76.47, QED 0.51
Compound (SMILES): Cc1cc2cc(CCC(=O)O)c(O)c(O)c2c(=O)o1
InChIKey: KEYZAWORGREMBZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT after 90 mins by microbeta counting analysis
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 264.23, ALogP 1.53, HBA 5, HBD 3, PSA 107.97, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Nc2ccc([N+](=O)[O-])c3ncnc(O)c23)cc1)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: PVEPKDSVNPUJEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 518.84, ALogP 6.3, HBA 7, HBD 4, PSA 142.31, QED 0.18
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1ncnc2ccccc12
InChIKey: CERVYMLDOKHKBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 299.29, ALogP 2.12, HBA 7, HBD 0, PSA 95.97, QED 0.53
Compound (SMILES): O=C(Cc1cccc(Br)c1)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIKey: JIAJFPBNXWZXJU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 512.21, ALogP 6.08, HBA 4, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): CCCNC(=O)Cn1c(=O)c(C(=O)NC)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: CILGSVOXLMYHRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 426.45, ALogP 1.72, HBA 6, HBD 3, PSA 113.32, QED 0.53
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC(C)C)c1=O
InChIKey: TYUXZJKTTDLDJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 426.45, ALogP 1.72, HBA 6, HBD 3, PSA 113.32, QED 0.56
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC2CC2)c1=O
InChIKey: YGAWXQMGZYJGAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 424.43, ALogP 1.47, HBA 6, HBD 3, PSA 113.32, QED 0.55
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC(C)(C)C)c1=O
InChIKey: RTRKFTBOAUFQQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 440.48, ALogP 2.11, HBA 6, HBD 3, PSA 113.32, QED 0.56
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCC2CC2)c1=O
InChIKey: MKCHMXVGTNOVJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.46, ALogP 1.72, HBA 6, HBD 3, PSA 113.32, QED 0.52
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCC(F)(F)F)c1=O
InChIKey: YYINLCTZBWOWMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.39, ALogP 1.87, HBA 6, HBD 3, PSA 113.32, QED 0.48
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCCOC)c1=O
InChIKey: ZCUODAVLBYLWPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 442.45, ALogP 0.95, HBA 7, HBD 3, PSA 122.55, QED 0.45
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCCN(C)C)c1=O
InChIKey: DJURIDGJRPQBQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.49, ALogP 0.87, HBA 7, HBD 3, PSA 116.56, QED 0.46
Compound (SMILES): CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NOC)c1=O
InChIKey: VRNXAAIBSRFIGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.39, ALogP 0.87, HBA 7, HBD 3, PSA 122.55, QED 0.51
Compound (SMILES): CN(C)C(=O)Cn1c(=O)c(C(=O)NC2CC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: HFZMUFCMKBURCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.46, ALogP 1.81, HBA 6, HBD 2, PSA 104.53, QED 0.61
Compound (SMILES): CN(C)C(=O)Cn1c(=O)c(C(=O)NCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: ZXSZYVWKHLHJMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 442.45, ALogP 0.64, HBA 7, HBD 3, PSA 124.76, QED 0.49
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O
InChIKey: PYZPPVJYQJWLSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.47, ALogP 1.3, HBA 7, HBD 2, PSA 113.76, QED 0.49
Compound (SMILES): C[C@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O
InChIKey: OBABQJQXEVNKNB-CYBMUJFWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 456.47, ALogP 1.03, HBA 7, HBD 3, PSA 124.76, QED 0.49
Compound (SMILES): C[C@@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O
InChIKey: OBABQJQXEVNKNB-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.47, ALogP 1.03, HBA 7, HBD 3, PSA 124.76, QED 0.49
Compound (SMILES): CN(C)C(=O)Cn1c(=O)c(C(=O)NC(C)(C)CO)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: CBISHOHYFYEAOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 470.5, ALogP 1.42, HBA 7, HBD 3, PSA 124.76, QED 0.48
Compound (SMILES): CN(C)C(=O)Cn1c(=O)c(C(=O)NC2(CO)CCCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: FXOSOEDOGWALNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.54, ALogP 1.96, HBA 7, HBD 3, PSA 124.76, QED 0.46
Compound (SMILES): C[C@@H](O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O
InChIKey: KKDNFRLOMQTWSZ-CYBMUJFWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 456.47, ALogP 1.03, HBA 7, HBD 3, PSA 124.76, QED 0.49
Compound (SMILES): C[C@H](O)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O
InChIKey: KKDNFRLOMQTWSZ-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 456.47, ALogP 1.03, HBA 7, HBD 3, PSA 124.76, QED 0.49
Compound (SMILES): CN(C)C(=O)Cn1c(=O)c(C(=O)NCCN2CCOCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: VOJYATSRMMPZPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 511.55, ALogP 0.98, HBA 8, HBD 2, PSA 117, QED 0.46
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(N)=O)c1=O
InChIKey: UVEMERBIXONEJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 428.42, ALogP 0.69, HBA 7, HBD 3, PSA 136.54, QED 0.45
Compound (SMILES): CNC(=O)Cn1c(=O)c(C(=O)NCCOC)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: TZMIHRDKFQXCPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.45, ALogP 0.95, HBA 7, HBD 3, PSA 122.55, QED 0.45
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC2CC2)c1=O
InChIKey: YZTAXTATKZUZAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 468.49, ALogP 1.49, HBA 7, HBD 3, PSA 122.55, QED 0.41
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC2CCC2)c1=O
InChIKey: YZORIORNJBJGDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 482.51, ALogP 1.88, HBA 7, HBD 3, PSA 122.55, QED 0.4
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1cccc(Cl)c1-2
InChIKey: GLEHIAKCDYGKIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 301.73, ALogP 1.82, HBA 2, HBD 3, PSA 101.7, QED 0.55
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1cc(Cl)ccc1-2
InChIKey: PLQYXAFLOHYGBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 301.73, ALogP 1.82, HBA 2, HBD 3, PSA 101.7, QED 0.55
Compound (SMILES): Cc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2O.Cl
InChIKey: COAAILNKEUXCBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 281.31, ALogP 1.47, HBA 2, HBD 3, PSA 101.7, QED 0.54
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1cccc(F)c1-2
InChIKey: VCUHHNMYBGUWIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 285.28, ALogP 1.3, HBA 2, HBD 3, PSA 101.7, QED 0.54
Compound (SMILES): CCc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2O
InChIKey: NGBRYMGANCHZQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 295.34, ALogP 1.72, HBA 2, HBD 3, PSA 101.7, QED 0.58
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1ccc(Cl)cc1-2
InChIKey: DVYWOUDQJIHLBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 301.73, ALogP 1.82, HBA 2, HBD 3, PSA 101.7, QED 0.55
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1c(Cl)cccc1-2
InChIKey: GRLCBDQYZWQLGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 301.73, ALogP 1.82, HBA 2, HBD 3, PSA 101.7, QED 0.55
Compound (SMILES): Cc1cccc2c1C(O)c1cc(C(=O)N=C(N)N)ccc1-2.Cl
InChIKey: XXMIBYJNMRUJES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 281.31, ALogP 1.47, HBA 2, HBD 3, PSA 101.7, QED 0.54
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1cccc(CO)c1-2
InChIKey: FZZFZRSSXDRSOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 297.31, ALogP 0.65, HBA 3, HBD 4, PSA 121.93, QED 0.48
Compound (SMILES): COCc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1C2O.Cl
InChIKey: QEDWJKUEYHSOAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 311.34, ALogP 1.31, HBA 3, HBD 3, PSA 110.93, QED 0.58
Compound (SMILES): CC(=O)NC1c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: NOSRMYMYRRFJKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 308.34, ALogP 1.31, HBA 2, HBD 3, PSA 110.57, QED 0.57
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(N)c1ccccc1-2
InChIKey: SWESLPICXNNAHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 266.3, ALogP 1.13, HBA 2, HBD 3, PSA 107.49, QED 0.53
Compound (SMILES): Cl.N=C(N)NC(=O)c1ccc2c(c1)C(F)c1ccccc1-2
InChIKey: LXIYIAFMCMTCHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 269.28, ALogP 2.35, HBA 2, HBD 3, PSA 78.97, QED 0.55
Compound (SMILES): CC1c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: LTZZSDPBKPGDSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 265.32, ALogP 2.23, HBA 1, HBD 2, PSA 81.47, QED 0.61
Compound (SMILES): CC1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21.Cl
InChIKey: YOHOVGGGJNLYRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293-EBNA cells by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 281.31, ALogP 1.34, HBA 2, HBD 3, PSA 101.7, QED 0.54
Compound (SMILES): Fc1ccc(-c2n[nH]c(CCCc3ccccc3)c2-c2ccncc2)cc1
InChIKey: URLCGFFCZPXFKD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 357.43, ALogP 5.45, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): Nc1[nH]nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: RVZNYFIJKBEGRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 254.27, ALogP 2.86, HBA 3, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)Nc1[nH]nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: BDSZOAWKWSYMDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 372.4, ALogP 4.46, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1N
InChIKey: HLPHXHPEFAORDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 268.3, ALogP 2.87, HBA 4, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): Cn1nc(NC(=O)Cc2ccccc2)c(-c2ccncc2)c1-c1ccc(F)cc1
InChIKey: XHMQGCUZHYEEOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 386.43, ALogP 4.47, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): Nc1onc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: ZWIRUUBLMWVMKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 255.25, ALogP 3.12, HBA 4, HBD 1, PSA 64.94, QED 0.76
Compound (SMILES): Fc1ccc(-c2nocc2-c2ccncc2)cc1
InChIKey: IVEKGMPDASLCAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 240.24, ALogP 3.54, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CC(=O)Nc1onc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: SRZBIBJWFLTEOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 297.29, ALogP 3.5, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1onc(Nc2ccc(F)cc2)c1-c1ccncc1)c1ccccc1
InChIKey: MULGTBGHKWCIQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.38, ALogP 4.87, HBA 5, HBD 2, PSA 80.05, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1onc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: FBUXJPJWIZCTBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 373.39, ALogP 4.72, HBA 4, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): O=C(CCc1ccccc1)Nc1onc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: NPBKOLXERPKHMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 387.41, ALogP 5.11, HBA 4, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): O=C(CCCc1ccccc1)Nc1onc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: SEEWCRBMQGEXIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.44, ALogP 5.5, HBA 4, HBD 1, PSA 68.02, QED 0.44
Compound (SMILES): Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
InChIKey: BKBYSKGMHADPJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.24, ALogP 2.52, HBA 5, HBD 1, PSA 77.83, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
InChIKey: ZVQXUHMGCNNPGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 374.38, ALogP 4.12, HBA 5, HBD 1, PSA 80.91, QED 0.57
Compound (SMILES): O=C(Cc1ccccc1F)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
InChIKey: KBVXEKXREZLSND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 392.37, ALogP 4.26, HBA 5, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
InChIKey: JZLOFCLTDFXBCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 408.82, ALogP 4.77, HBA 5, HBD 1, PSA 80.91, QED 0.51
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
InChIKey: OHMPXDCOVKOOAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.81, ALogP 4.91, HBA 5, HBD 1, PSA 80.91, QED 0.49
Compound (SMILES): Cc1ccc(C)c(CC(=O)Nc2onc(-c3ccc(F)cc3)c2-c2ccncn2)c1
InChIKey: ZWFVNKUZVUUGFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 8.43 nM (pChEMBL 8.069999694824219)
Descriptors: MW 402.43, ALogP 4.74, HBA 5, HBD 1, PSA 80.91, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1onc(-c2ccccc2Cl)c1-c1ccncn1
InChIKey: KDFXVEJGQLQPSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.83, ALogP 4.63, HBA 5, HBD 1, PSA 80.91, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1onc(-c2ccc(Cl)cc2)c1-c1ccncn1
InChIKey: AQMVNECEJJQRQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 425.28, ALogP 5.29, HBA 5, HBD 1, PSA 80.91, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1onc(-c2ccc(F)cc2F)c1-c1ccncn1
InChIKey: QOGGUCJFELPAEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 426.81, ALogP 4.91, HBA 5, HBD 1, PSA 80.91, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1onc(-c2c(F)cccc2F)c1-c1ccncn1
InChIKey: HOBYZKRTXSATAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 392.37, ALogP 4.26, HBA 5, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1)Nc1onc(-c2c(Cl)cccc2Cl)c1-c1ccncn1
InChIKey: KHNXJTPXPMXQJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 425.28, ALogP 5.29, HBA 5, HBD 1, PSA 80.91, QED 0.47
Compound (SMILES): Cc1cccc(-c2noc(NC(=O)Cc3ccccc3Cl)c2-c2ccncn2)c1
InChIKey: BWJBUFSDWGGBFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 404.86, ALogP 4.94, HBA 5, HBD 1, PSA 80.91, QED 0.51
Compound (SMILES): Nc1nc2c3c(NCCO)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: CVMXDRJFHVAAAN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.39, ALogP 1.58, HBA 9, HBD 3, PSA 119.82, QED 0.48
Compound (SMILES): CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
InChIKey: QUYGYUVUHYMMRW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): Nc1nc2c3c(NCCO)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: VTYBTDCJZWSDTA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 396.38, ALogP 1.72, HBA 9, HBD 3, PSA 119.82, QED 0.47
Compound (SMILES): Nc1nc2c3c(NCCCO)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIKey: XSJLFCRREWZEQR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.41, ALogP 2.11, HBA 9, HBD 3, PSA 119.82, QED 0.41
Compound (SMILES): COCCNc1cc(F)cc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c12
InChIKey: ZZSRVFKINDKAQT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.41, ALogP 2.38, HBA 9, HBD 2, PSA 108.82, QED 0.47
Compound (SMILES): NCCNc1cc(F)cc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c12
InChIKey: KEHUOLOXSSVFGM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 395.4, ALogP 1.69, HBA 9, HBD 3, PSA 125.61, QED 0.47
Compound (SMILES): CN1CCN(c2cc(F)cc3nc(Cc4ccc5c(c4)OCO5)n4nc(N)nc4c23)CC1
InChIKey: SMTBWZFWBLWQHA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 (unknown origin) by FP displacement assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 435.46, ALogP 2.07, HBA 9, HBD 1, PSA 94.04, QED 0.52
Compound (SMILES): CCCCn1c(Cc2ccc(OCC)cc2)nc2cc(C(=O)N(CC)CC)ccc21
InChIKey: ZZYZZOOPUSCGBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 407.56, ALogP 5.31, HBA 4, HBD 0, PSA 47.36, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)OC)ccc3n2CCC(C)C)cc1
InChIKey: IXVJUXFJJGHWCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 380.49, ALogP 4.86, HBA 5, HBD 0, PSA 53.35, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCCCCCN(C)C)cc1
InChIKey: DSVQYYJVKMYUOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 534.79, ALogP 7.19, HBA 5, HBD 0, PSA 50.6, QED 0.16
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCN(C)C)cc1
InChIKey: VDMQBZFCSFSFOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of 30 nM CP55940
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.6, ALogP 4.46, HBA 5, HBD 0, PSA 50.6, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCCCCCN(C)CCCCCCCCCCn2c(Cc3ccc(OCC)cc3)nc3cc(C(=O)N(CC)CC)ccc32)cc1
InChIKey: LIBFXILVWPAUSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 1010.47
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCN(C)CCCn2c(Cc3ccc(OCC)cc3)nc3cc(C(=O)N(CC)CC)ccc32)cc1
InChIKey: BAYIEZIVBJSDAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 814.09, ALogP 8.74, HBA 9, HBD 0, PSA 97.96, QED 0.07
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCN(C)CCCCn2c(Cc3ccc(OCC)cc3)nc3cc(C(=O)N(CC)CC)ccc32)cc1
InChIKey: CDZMVIDKSVUZAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 842.14, ALogP 9.52, HBA 9, HBD 0, PSA 97.96, QED 0.06
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCCCCCCCCN(C)C)ccc3n2CCC(C)C)cc1
InChIKey: HJRTXLVNPHKZKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 548.82, ALogP 7.48, HBA 5, HBD 1, PSA 59.39, QED 0.16
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCCCCCCCCN(C)CCCCCCCCCCNC(=O)c4ccc5c(c4)nc(Cc4ccc(OCC)cc4)n5CCC(C)C)ccc3n2CCC(C)C)cc1
InChIKey: PGYGYIVEQQZKCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 1038.52
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c(c4)nc(Cc4ccc(OCC)cc4)n5CCC(C)C)ccc3n2CCC(C)C)cc1
InChIKey: QGOXBMXBECDKRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in Sf9 cells coexpressing Galpha i2 assessed as Galpha GTPase activity using [gamma-33P]GTP by scintillation counting in presence of CP55940
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 842.14, ALogP 9.33, HBA 9, HBD 2, PSA 115.54, QED 0.06
Compound (SMILES): O=C(O)Cc1cnc(-c2ncccc2O)[nH]c1=O
InChIKey: SVBAMIITTLYZAB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 247.21, ALogP 0.16, HBA 5, HBD 3, PSA 116.17, QED 0.71
Compound (SMILES): O=C(Cc1csc(-c2ncccc2O)n1)NCc1ccccc1
InChIKey: FUFBIUUUDAUQFY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 325.39, ALogP 2.77, HBA 5, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): N#Cc1cnc(-c2ncc(CC(=O)O)c(=O)[nH]2)c(O)c1
InChIKey: QAXFRRUDVWYNAX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 272.22, ALogP 0.04, HBA 6, HBD 3, PSA 139.96, QED 0.72
Compound (SMILES): Cc1cc(-c2noc(NC(=O)Cc3ccccc3C)c2-c2ccncn2)ccc1F
InChIKey: KGNQMDNYLTXCIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length human p38alpha MAP kinase by Off-chip mobility shift assay
Measurement: IC50 = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 402.43, ALogP 4.74, HBA 5, HBD 1, PSA 80.91, QED 0.52
Compound (SMILES): N#CC1(c2cc(CCO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: MTGNUTFABAEBRU-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.35, ALogP 3.73, HBA 4, HBD 2, PSA 85.59, QED 0.73
Compound (SMILES): CCc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1
InChIKey: SYXKAZILVMHGKK-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 356.35, ALogP 4.76, HBA 3, HBD 1, PSA 65.36, QED 0.74
Compound (SMILES): N#CC1(c2cc(CCF)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: LHQPVRGPNXEYHF-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.34, ALogP 4.71, HBA 3, HBD 1, PSA 65.36, QED 0.67
Compound (SMILES): N#CC1(c2cc(CC(F)F)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: DREABQXRSDXIGD-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 392.33, ALogP 5.01, HBA 3, HBD 1, PSA 65.36, QED 0.64
Compound (SMILES): COCCc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1
InChIKey: GLPTXBMIPMQOPZ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 386.38, ALogP 4.39, HBA 4, HBD 1, PSA 74.59, QED 0.71
Compound (SMILES): CC(=O)OCCc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1
InChIKey: NTZWMHHDVBAIDP-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.39, ALogP 4.3, HBA 5, HBD 1, PSA 91.66, QED 0.63
Compound (SMILES): N#CC1(c2cc(CCN)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: NWVGJYALUCYJKL-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 371.37, ALogP 3.7, HBA 4, HBD 2, PSA 91.38, QED 0.73
Compound (SMILES): CC(=O)NCCc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1
InChIKey: JHTQAXVIYRXQQY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using dextromethorphan as substrate after 10 mins by SPE-MS analysis in presence of NADPH
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.4, ALogP 3.88, HBA 4, HBD 2, PSA 94.46, QED 0.66
Compound (SMILES): CS(=O)(=O)NCCc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1
InChIKey: MGKQPZFQZLLPPL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 10 mins by SPE-MS analysis in presence of NADPH
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 449.46, ALogP 3.29, HBA 5, HBD 2, PSA 111.53, QED 0.6
Compound (SMILES): C[C@@H](O)Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1
InChIKey: IPIVDWUYUIUFPU-LLVKDONJSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 386.38, ALogP 4.12, HBA 4, HBD 2, PSA 85.59, QED 0.71
Compound (SMILES): C[C@H](O)Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1
InChIKey: IPIVDWUYUIUFPU-NSHDSACASA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 386.38, ALogP 4.12, HBA 4, HBD 2, PSA 85.59, QED 0.71
Compound (SMILES): N#CC1(c2cc(CC(O)C3CC3)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: IERMXWSIWJAEFU-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.42, ALogP 4.51, HBA 4, HBD 2, PSA 85.59, QED 0.65
Compound (SMILES): CCC(O)Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1
InChIKey: PRHUSIBFBKNAFG-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 400.4, ALogP 4.51, HBA 4, HBD 2, PSA 85.59, QED 0.66
Compound (SMILES): CC(C)C(O)Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1
InChIKey: GDTVSGNPPDIHMS-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 414.43, ALogP 4.76, HBA 4, HBD 2, PSA 85.59, QED 0.63
Compound (SMILES): N#CC1(c2cc(CC(O)C(F)(F)F)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: RAIJTSUBFFIRAA-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.35, ALogP 4.66, HBA 4, HBD 2, PSA 85.59, QED 0.58
Compound (SMILES): N#CC1(c2cc(CC(=O)O)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: IDJBRKWIYUVEIH-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.33, ALogP 3.83, HBA 4, HBD 2, PSA 102.66, QED 0.71
Compound (SMILES): N#CC1(c2cc(CC(O)CO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: IMOQEWXBWXGJOX-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.38, ALogP 3.09, HBA 5, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): N#CC1(c2cc(C[C@H](O)CO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: IMOQEWXBWXGJOX-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 10 mins by SPE-MS analysis in presence of NADPH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.38, ALogP 3.09, HBA 5, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): N#CC1(c2cc(C[C@@H](O)CO)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1
InChIKey: IMOQEWXBWXGJOX-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate after 10 mins by SPE-MS analysis in presence of NADPH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.38, ALogP 3.09, HBA 5, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): COCC(O)Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1
InChIKey: ZGJNBLVCCPAFIE-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 416.4, ALogP 3.75, HBA 5, HBD 2, PSA 94.82, QED 0.64
Compound (SMILES): O=S(=O)(CCc1ccccc1)NNc1ccccc1
InChIKey: XTISXBJGZAOWCH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 276.36, ALogP 2.18, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): Cc1cccc(NNS(=O)(=O)c2ccc(C(=O)NCC(=O)O)cc2)c1
InChIKey: LRSJQQKSYNVCRU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.4, ALogP 1.11, HBA 5, HBD 4, PSA 124.6, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NNC(=O)c1ccco1
InChIKey: YOWUNVZQUKPZBV-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.28, ALogP 1.31, HBA 5, HBD 2, PSA 88.64, QED 0.69