lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2cc(Cc3ccc(O)c(Br)c3)sc2=O)cc1
InChIKey: FGDDYUAQYZVZMX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells assessed as conversion of 4-androstene-3,17-dione to testosterone
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.27, ALogP 3.97, HBA 5, HBD 1, PSA 51.46, QED 0.73
Compound (SMILES): COc1ccc(N2C/C(=C/c3ccc(O)c(Br)c3)OC2=O)cc1
InChIKey: UWJJWSYQUWXRDZ-ZSOIEALJSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells assessed as conversion of 4-androstene-3,17-dione to testosterone
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.21, ALogP 4.16, HBA 4, HBD 1, PSA 59, QED 0.87
Compound (SMILES): COc1ccc(-n2cnn(Cc3ccc(O)c(Br)c3)c2=O)cc1
InChIKey: ZQIFPOGBUYHXMS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells assessed as conversion of 4-androstene-3,17-dione to testosterone
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.21, ALogP 2.56, HBA 6, HBD 1, PSA 69.28, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)OC(Cc3ccc(O)c(Br)c3)C2=O)cc1
InChIKey: HMPYSWFCBXLAPI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells assessed as conversion of 4-androstene-3,17-dione to testosterone
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.21, ALogP 3.26, HBA 5, HBD 1, PSA 76.07, QED 0.86
Compound (SMILES): COc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1
InChIKey: OWGAPDFRBPGCFE-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells assessed as conversion of 4-androstene-3,17-dione to testosterone
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.19, ALogP 3.69, HBA 5, HBD 1, PSA 76.07, QED 0.81
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)cc1
InChIKey: XIRFZTKRGFWLAO-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells assessed as conversion of 4-androstene-3,17-dione to testosterone
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.26, ALogP 3.85, HBA 5, HBD 1, PSA 59, QED 0.62
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1
InChIKey: HEFKAUYVLSGPGC-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells assessed as conversion of 4-androstene-3,17-dione to testosterone
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.33, ALogP 4.57, HBA 5, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): COc1ccc(N2C(=O)S/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1
InChIKey: FCYQHVBHVFLADT-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells assessed as conversion of 4-androstene-3,17-dione to testosterone
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.26, ALogP 4.4, HBA 5, HBD 1, PSA 66.84, QED 0.77
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIKey: QDFKGLKTIPWNOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 394.29, ALogP 3.92, HBA 6, HBD 3, PSA 106.92, QED 0.62
Compound (SMILES): NC(=O)c1sc2ncnc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIKey: VLONXLNAOJWNNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 339.21, ALogP 3.35, HBA 5, HBD 2, PSA 94.89, QED 0.75
Compound (SMILES): NC(=O)c1sc2nc(N)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIKey: NZSGGOJDVRRWTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 354.22, ALogP 2.93, HBA 6, HBD 3, PSA 120.91, QED 0.65
Compound (SMILES): CNc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: LDKCNCXJCVADEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 368.25, ALogP 3.39, HBA 6, HBD 3, PSA 106.92, QED 0.66
Compound (SMILES): NC(=O)c1sc2nc(NCCO)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIKey: BCALWAGTQCFXQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.27, ALogP 2.75, HBA 7, HBD 4, PSA 127.15, QED 0.52
Compound (SMILES): NCCNc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: CGJFBVAQFCVHQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 397.29, ALogP 2.72, HBA 7, HBD 4, PSA 132.94, QED 0.52
Compound (SMILES): C[C@H](CO)Nc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: KFADAYXCFZGHFB-ZCFIWIBFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 412.3, ALogP 3.14, HBA 7, HBD 4, PSA 127.15, QED 0.51
Compound (SMILES): CC(C)(CO)Nc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: ARZRIEHPHMHNSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 426.33, ALogP 3.53, HBA 7, HBD 4, PSA 127.15, QED 0.49
Compound (SMILES): C[C@H](CO)Oc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: FSEMWXQKDZZYOY-ZCFIWIBFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.29, ALogP 3.11, HBA 7, HBD 3, PSA 124.35, QED 0.59
Compound (SMILES): C[C@H](CO)Cc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: RBBKRVZWWJGYNB-ZETCQYMHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 411.31, ALogP 3.52, HBA 6, HBD 3, PSA 115.12, QED 0.59
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(F)c(F)c3)c2c1N
InChIKey: PPFJXWVKHYGXEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.38, ALogP 2.89, HBA 6, HBD 3, PSA 106.92, QED 0.66
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(O)c3)c2c1N
InChIKey: SSGFQWJVEGWBGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 341.4, ALogP 2.32, HBA 7, HBD 4, PSA 127.15, QED 0.58
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(O)cc3)c2c1N
InChIKey: NEMWWYYQAACTEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 341.4, ALogP 2.32, HBA 7, HBD 4, PSA 127.15, QED 0.58
Compound (SMILES): COc1cccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: UXOZSZOFORSOHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 355.42, ALogP 2.62, HBA 7, HBD 3, PSA 116.15, QED 0.65
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccnc3)c2c1N
InChIKey: SUVAWSCNSGXNTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.39, ALogP 2.01, HBA 7, HBD 3, PSA 119.81, QED 0.67
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(N)c3)c2c1N
InChIKey: JUNUOUUZHDRSEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 340.41, ALogP 2.2, HBA 7, HBD 4, PSA 132.94, QED 0.54
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cc(O)cc(Cl)c3)c2c1N
InChIKey: WCYRSSJUYMQAFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.84, ALogP 2.97, HBA 7, HBD 4, PSA 127.15, QED 0.55
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(Cl)c(O)c3)c2c1N
InChIKey: MXIYRKZKZZAVHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 375.84, ALogP 2.97, HBA 7, HBD 4, PSA 127.15, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)cc1O
InChIKey: DGRUURZRKSORIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.42, ALogP 2.63, HBA 7, HBD 4, PSA 127.15, QED 0.57
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(O)c3F)c2c1N
InChIKey: OFKFQQHRYMZQCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.39, ALogP 2.46, HBA 7, HBD 4, PSA 127.15, QED 0.57
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(CO)c3)c2c1N
InChIKey: VFEZHUPONWJWET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 355.42, ALogP 2.11, HBA 7, HBD 4, PSA 127.15, QED 0.55
Compound (SMILES): N#CNc1cccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: CJWTUWNDVDDMEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.42, ALogP 2.51, HBA 8, HBD 4, PSA 142.74, QED 0.4
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)C3CCCC3)cc2)cc1
InChIKey: DOLUVTOFQXUGGU-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 397.58, ALogP 5.1, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): COCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: PTAZTAQXCREXPY-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 387.55, ALogP 3.8, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CCO)cc2)cc1
InChIKey: LKSOUSYVEIFFAF-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 373.52, ALogP 3.15, HBA 4, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CCOCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: YMRMKCOJONCFSM-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 401.57, ALogP 4.19, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): COCCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: ADRZQEOBUFIYAZ-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 401.57, ALogP 4.19, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CCCO)cc2)cc1
InChIKey: LMAMIMLDCZOAJZ-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 387.55, ALogP 3.54, HBA 4, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CC3CCOCC3)cc2)cc1
InChIKey: VXSRVOYXQATZAM-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 427.61, ALogP 4.58, HBA 4, HBD 0, PSA 46.61, QED 0.65
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)cc1
InChIKey: WCNRAHOGLBRERU-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 413.58, ALogP 4.33, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CC3CCCCO3)cc2)cc1
InChIKey: AHDCQPKUMADGLJ-CGHJUBPDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 427.61, ALogP 4.72, HBA 4, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): COCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: BPPADGBWXFDIBT-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 373.52, ALogP 3.76, HBA 4, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): COCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@@H]3C)cc2)cc1
InChIKey: PTAZTAQXCREXPY-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 387.55, ALogP 3.8, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1O
InChIKey: MKTMIPAPOLDOQT-QAYSIJLNSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P51448
Assay: Inverse agonist activity at RORalpha in mouse NIH3T3 cells incubated for 24 hrs by luminescence based assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 502.65, ALogP 3.2, HBA 7, HBD 2, PSA 105.59, QED 0.45
Compound (SMILES): CCCCCCCc1ccc(CCc2cc(O)cc(O)c2C(=O)O)cc1
InChIKey: VOVCJHQNRBIKOU-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase-1 assessed as inhibition constant for enzyme-substrate-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.46, ALogP 5.09, HBA 3, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): C=CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCCCCCCCCCCCC)(C(=O)O)C[C@@H]1O
InChIKey: KWQWMHSXMSUNFJ-LXQRBIETSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Inhibition of Human influenza virus A/PR/8/34 (H1N1) hemagglutininin activity in chicken erythrocytes after 1 hr
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 505.67, ALogP 1.96, HBA 8, HBD 6, PSA 156.55, QED 0.12
Compound (SMILES): C=CC(=O)NCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCCCCCCCCCCCC)(C(=O)O)C[C@@H]1O
InChIKey: GKSJPGAXWXUBMN-MVPXLJDHSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Inhibition of Human influenza virus A/PR/8/34 (H1N1) hemagglutininin activity in chicken erythrocytes after 1 hr
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 618.83, ALogP 2.63, HBA 9, HBD 7, PSA 185.65, QED 0.06
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccccc1
InChIKey: BEVIHKFPMPLVPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.91, ALogP 6.3, HBA 4, HBD 1, PSA 47.04, QED 0.37
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)cc1
InChIKey: GUEGSLQJUWOOEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 579.1, ALogP 5.43, HBA 7, HBD 2, PSA 93.21, QED 0.19
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CNC(C)C)cc1
InChIKey: WWVSQNVNUAFENV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.03, ALogP 6.8, HBA 5, HBD 2, PSA 59.07, QED 0.25
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)cc1
InChIKey: IKVDAZUYVVSZPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.04, ALogP 6.9, HBA 5, HBD 1, PSA 50.28, QED 0.27
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN(C)C)cc1
InChIKey: RRXSXSCXMPQLTP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.01, ALogP 6.36, HBA 5, HBD 1, PSA 50.28, QED 0.3
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
InChIKey: MCIKCKGVVBUURA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 545.03, ALogP 7.03, HBA 5, HBD 1, PSA 50.28, QED 0.25
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)o1
InChIKey: MIEIWELMCWAXHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 517, ALogP 6.49, HBA 6, HBD 1, PSA 63.42, QED 0.28
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)s1
InChIKey: HEBKNWWRCIXZSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 533.07, ALogP 6.96, HBA 6, HBD 1, PSA 50.28, QED 0.26
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ncc(CN2CCCC2)s1
InChIKey: KERGPNUFPFTXOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 534.06, ALogP 6.35, HBA 7, HBD 1, PSA 63.17, QED 0.28
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1cccc(CN(C)C)c1
InChIKey: CGOUWZICCMZSAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 501.01, ALogP 6.36, HBA 5, HBD 1, PSA 50.28, QED 0.3
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCOc1ccc(CNC(C)C)cc1
InChIKey: WIFKVECUZJKXMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 545.06, ALogP 6.83, HBA 6, HBD 2, PSA 68.3, QED 0.21
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CNCCS(C)(=O)=O)cc1
InChIKey: BLLJPLGCOYWICB-ZRDIBKRKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 581.11, ALogP 6.2, HBA 7, HBD 2, PSA 93.21, QED 0.19
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CNC(C)C)cc1
InChIKey: YJARNKOBQXKAJC-ACCUITESSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 517.05, ALogP 7.57, HBA 5, HBD 2, PSA 59.07, QED 0.23
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CNC2CC2)cc1
InChIKey: OTAJLAURFDNMKV-UKTHLTGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by time-resolved fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 515.03, ALogP 7.32, HBA 5, HBD 2, PSA 59.07, QED 0.23
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCCc2ccccc2)C(C)C)cc1
InChIKey: WUSUWVUFTPGOOY-QVXXBSHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 728.89, ALogP 4.48, HBA 6, HBD 7, PSA 194.83, QED 0.1
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCCCCCCCCCCCCN)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: MMKSPSQSUXZTNI-PPMQBBOZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 808.08, ALogP 6.1, HBA 7, HBD 8, PSA 220.85, QED 0.05
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)c(CCC(=O)O)c2)cc1
InChIKey: FRCNNGAVYZKCMM-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 575.66, ALogP 5.87, HBA 6, HBD 4, PSA 143.06, QED 0.21
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCCCCCCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)cc1
InChIKey: JFTKUDHNGQQNJC-ISHCHTCFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 928.21, ALogP 8.38, HBA 8, HBD 8, PSA 216.09, QED 0.02
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3ccc4nc[nH]c4c3)c2c1N
InChIKey: NRUOTOWRFCHSAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 365.42, ALogP 2.49, HBA 7, HBD 4, PSA 135.6, QED 0.44
Compound (SMILES): COc1cncc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: ACKXXKJTODHUOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 356.41, ALogP 2.02, HBA 8, HBD 3, PSA 129.04, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: STPLIPOPCFWZBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 382.45, ALogP 2.57, HBA 7, HBD 4, PSA 136.02, QED 0.54
Compound (SMILES): CCNC(=O)Nc1cccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: XVLFSISKEYJWGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 411.49, ALogP 2.76, HBA 7, HBD 5, PSA 148.05, QED 0.42
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccccc4)c3)c2c1N
InChIKey: PXXXCHFVIAQAAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 459.54, ALogP 4.26, HBA 7, HBD 5, PSA 148.05, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(-c3nc(NC4CC4)nc4sc(C(N)=O)c(N)c34)c2)cc1
InChIKey: QQZZOEDJZWYVGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 473.56, ALogP 4.57, HBA 7, HBD 5, PSA 148.05, QED 0.28
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N
InChIKey: RVPNRQPMZBNTBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 527.53, ALogP 5.28, HBA 7, HBD 5, PSA 148.05, QED 0.23
Compound (SMILES): CC(C)(CO)Nc1nc(-c2cc(O)cc(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: IEIWULTUQINCEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 407.88, ALogP 2.58, HBA 8, HBD 5, PSA 147.38, QED 0.44
Compound (SMILES): CC(C)(CO)Nc1nc(-c2cccc(O)c2F)c2c(N)c(C(N)=O)sc2n1
InChIKey: ZHZSFNJGNIJMDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 391.43, ALogP 2.07, HBA 8, HBD 5, PSA 147.38, QED 0.45
Compound (SMILES): CC(C)(CO)Nc1nc(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)c2c(N)c(C(N)=O)sc2n1
InChIKey: HRGJRSOYRDLURW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 559.57, ALogP 4.89, HBA 8, HBD 6, PSA 168.28, QED 0.19
Compound (SMILES): NC(=O)c1sc2ncnc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N
InChIKey: WIXLTAQIFOIEBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 472.45, ALogP 4.7, HBA 6, HBD 4, PSA 136.02, QED 0.34
Compound (SMILES): COc1cncc(-c2nc(N[C@H](C)CO)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: KPTVKDXGYFKKAX-SSDOTTSWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.43, ALogP 1.24, HBA 9, HBD 4, PSA 149.27, QED 0.5
Compound (SMILES): COc1cncc(-c2nc(NC(C)(C)CO)nc3sc(C(N)=O)c(N)c23)c1
InChIKey: DFXKHCHQBQBUFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in human A375 cells assessed as inhibition of phosphorylation of MEK1/2 by meso scale assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 388.45, ALogP 1.63, HBA 9, HBD 4, PSA 149.27, QED 0.5
Compound (SMILES): O=c1cccco1
InChIKey: ZPSJGADGUYYRKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 96.08, ALogP 0.64, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): S=c1cccco1
InChIKey: SCXKWEIRWVHPIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 112.15, ALogP 2.01, HBA 2, HBD 0, PSA 13.14, QED 0.48
Compound (SMILES): Cc1cc(C)oc(=S)c1
InChIKey: UVEBORRSBMVTQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 140.21, ALogP 2.63, HBA 2, HBD 0, PSA 13.14, QED 0.51
Compound (SMILES): O=C([O-])/C=C/CCO.[K+]
InChIKey: TYRNZQQYMSSLAK-KSMVGCCESA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins to 24 hrs measured after 15 mins by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 116.12, ALogP 0.01, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): CN(C)Cc1ccc(CNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: AUPXWIPEMFTOJN-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae by gas chromatography
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 317.82, ALogP 3.72, HBA 2, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): CN(C)Cc1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JROHMIXUKIDNSI-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae by gas chromatography
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 336.36, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc(Cc2ccncc2)cc1
InChIKey: KJKYFQHJUGIVHQ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae by gas chromatography
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 333.46, ALogP 4.16, HBA 2, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): O=C(CCc1ccc(CN2CCCC2)cc1)Cn1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: PIEQKOOCFZEMRJ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae by gas chromatography
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.6, ALogP 4.92, HBA 6, HBD 0, PSA 55.2, QED 0.38
Compound (SMILES): COc1ccc(-c2c(O)c3cc(C)ccc3oc2=O)cc1
InChIKey: HLIFVPNNVKNZGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells assessed as using transformed p-tyramine after 15 mins by fluorimetric assay
Measurement: IC50 = 32040 nM (pChEMBL 4.489999771118164)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): COc1ccc(-c2c(O)c3ccccc3oc2=O)cc1Cl
InChIKey: LPWGIOPIJFFKOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells assessed as using transformed p-tyramine after 15 mins by fluorimetric assay
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 302.71, ALogP 3.83, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): COc1ccc(-c2c(O)c3cc(C)ccc3oc2=O)cc1Cl
InChIKey: PAEULFKUAAUYCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells assessed as using transformed p-tyramine after 15 mins by fluorimetric assay
Measurement: IC50 = 42680 nM (pChEMBL 4.369999885559082)
Descriptors: MW 316.74, ALogP 4.14, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): COc1ccc(-c2c(O)c3cc(Cl)ccc3oc2=O)cc1Cl
InChIKey: FCJFTORJZFTPAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells assessed as using transformed p-tyramine after 15 mins by fluorimetric assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.16, ALogP 4.48, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): Brc1ccc2c(c1)ncc1nc(-c3ccccc3)[nH]c12
InChIKey: WDFXGKFSVULCRK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 324.18, ALogP 4.54, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)COC3=O)cc1OC
InChIKey: CMTHHBMWEFYGHJ-XBXARRHUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 339.35, ALogP 3.03, HBA 5, HBD 1, PSA 73.86, QED 0.67
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)Nc1ccc2c(c1)COC2=O
InChIKey: NEHVANBKPBPBSY-QPJJXVBHSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.29, ALogP 3.15, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CC(=O)Oc1cccc(/C=C/C(=O)Nc2ccc3c(c2)COC3=O)c1
InChIKey: MBSLKSCTRGGTIM-VMPITWQZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 337.33, ALogP 2.93, HBA 5, HBD 1, PSA 81.7, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIKey: KPKBGWNBRILMFR-IZZDOVSWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 335.4, ALogP 4.31, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)Nc2ccc3c(c2)COC3=O)cc1OC(C)=O
InChIKey: ROZAMEXKPFXRIP-XBXARRHUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.37, ALogP 2.86, HBA 7, HBD 1, PSA 108, QED 0.47
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)NCCCCCCCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: FPXMVWWKLYVNLT-BMQPFVSWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 707, ALogP 7.35, HBA 5, HBD 6, PSA 140.46, QED 0.06
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC(=O)C(CCC(=O)O)=C3[C@@H](c3ccc(N(C)C=O)cc3)C[C@@]21C
InChIKey: ABBVXAPWGDMAFQ-NVDOYETESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 463.57, ALogP 4.08, HBA 4, HBD 2, PSA 94.91, QED 0.49
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C=O)cc3)C[C@@]21C
InChIKey: QGOPHAULKWSGPS-GCNJZUOMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.59, ALogP 4.93, HBA 3, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)=C[C@@]21C
InChIKey: JEYQTZLASRZWLG-COTPGQAASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.59, ALogP 5.32, HBA 3, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@](Cl)(c3cc(Cl)c(N(C)C)c(Cl)c3)C[C@@]21C
InChIKey: BSQOBGACNJJKJP-PWPLQYRGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 532.94, ALogP 7.06, HBA 3, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)c(CO)n2-c1c(C)cc(C)cc1C
InChIKey: WIBXXGBZSZMQRN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells by cAMP assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.56, ALogP 5.08, HBA 5, HBD 1, PSA 54.18, QED 0.61
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)c(C=O)n2-c1c(C)cc(C)cc1C
InChIKey: YBYMZXFQWRFTME-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells by cAMP assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.55, ALogP 5.4, HBA 5, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)c(COC)n2-c1c(C)cc(C)cc1C
InChIKey: QIOBPEZFEPGVME-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells by cAMP assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.59, ALogP 5.74, HBA 5, HBD 0, PSA 43.18, QED 0.48
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: WKHCFGWBMMFLHU-NVQRDWNXSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Inhibition of His-tagged human full length HINT1 expressed in Rosetta2 pLysS cells using TrpAMP as substrate measured for 2 to 30 mins by fluorescence assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 469.46, ALogP -0.23, HBA 10, HBD 6, PSA 193.4, QED 0.22
Compound (SMILES): Clc1ccccc1-c1nc2cnc3cc(Br)ccc3c2[nH]1
InChIKey: AVPNPKWVUVTCJG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.63, ALogP 5.19, HBA 2, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): Clc1cccc(-c2nc3cnc4cc(Br)ccc4c3[nH]2)c1
InChIKey: DFIZKEWOQFORTP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 358.63, ALogP 5.19, HBA 2, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): Clc1ccc(-c2nc3cnc4cc(Br)ccc4c3[nH]2)cc1
InChIKey: LQZLGYSSMDMQJY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.63, ALogP 5.19, HBA 2, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): Cc1ccccc1-c1nc2cnc3cc(Br)ccc3c2[nH]1
InChIKey: DNAMXRSPEQFVKD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.21, ALogP 4.85, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1cccc(-c2nc3cnc4cc(Br)ccc4c3[nH]2)c1
InChIKey: VBSLUTVCFSHBPF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 338.21, ALogP 4.85, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1ccc(-c2nc3cnc4cc(Br)ccc4c3[nH]2)cc1
InChIKey: XSAGQMRUVZZZSY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.21, ALogP 4.85, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Brc1ccc2c(c1)ncc1nc(-c3ccccc3Br)[nH]c12
InChIKey: FYLUTUANTXBKKH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.08, ALogP 5.3, HBA 2, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): Fc1ccccc1-c1nc2cnc3cc(Br)ccc3c2[nH]1
InChIKey: IVUNBGBROFGQEK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 342.17, ALogP 4.68, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): Brc1ccc2c(c1)ncc1nc(-c3ccccc3-c3ccccc3)[nH]c12
InChIKey: PJTZQPFLWJJTRU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 400.28, ALogP 6.21, HBA 2, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc2cnc3cc(Br)ccc3c2[nH]1
InChIKey: DOVLUGWQSZRDMS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.18, ALogP 5.56, HBA 2, HBD 1, PSA 41.57, QED 0.46