lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2c3ccccc3C1([N+](=O)[O-])c1ccccc12
InChIKey: JWCDMSLSJHQHNS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 1159.6 nM (pChEMBL 5.940000057220459)
Descriptors: MW 391.45, ALogP 4.16, HBA 5, HBD 1, PSA 85.13, QED 0.54
Compound (SMILES): CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(C)cc2)cc1C
InChIKey: GOBIJYHLFXPBLN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 5.66, HBA 5, HBD 1, PSA 79.73, QED 0.32
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3cccs3)cc2)cc1
InChIKey: ZNOXQVCFFIUBDB-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 476.49, ALogP 3.8, HBA 6, HBD 4, PSA 131.11, QED 0.33
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2ccccc2)cc1
InChIKey: BWCQGMDWAWERIV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 422.42, ALogP 2.85, HBA 5, HBD 4, PSA 131.11, QED 0.32
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1
InChIKey: WDBMBYAFMOKUJU-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 436.45, ALogP 3.24, HBA 5, HBD 4, PSA 131.11, QED 0.3
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GTXSWCSRMACLIY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.33, ALogP 4.78, HBA 4, HBD 3, PSA 98.18, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: MBZBLMSALZMHRA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 435.92, ALogP 4.43, HBA 4, HBD 3, PSA 98.18, QED 0.41
Compound (SMILES): CC(C)Oc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(C(=N)N(C)C)cc1
InChIKey: BCYFDAXBALEALQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 514.41, ALogP 5.57, HBA 5, HBD 3, PSA 107.41, QED 0.28
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N(C)C)cc1
InChIKey: YYVFDLCKNKSJIB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 499.4, ALogP 4.85, HBA 5, HBD 3, PSA 101.42, QED 0.33
Compound (SMILES): CCN(C)c1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(C(=N)N(C)C)cc1
InChIKey: ODLWWQOWIVBTEZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 513.43, ALogP 5.24, HBA 5, HBD 3, PSA 101.42, QED 0.3
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIKey: YUIXRLAQGAYMLE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 474.32, ALogP 4.92, HBA 4, HBD 3, PSA 98.18, QED 0.36
Compound (SMILES): COc1cc(C(=N)N(C)C)ccc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
InChIKey: LSMJZFDWGCGIDB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.36, ALogP 4.79, HBA 5, HBD 3, PSA 107.41, QED 0.34
Compound (SMILES): COCCOc1cc(C(=N)N(C)C)ccc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
InChIKey: PXUFHMXOOWIPEO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 530.41, ALogP 4.81, HBA 6, HBD 3, PSA 116.64, QED 0.21
Compound (SMILES): CCN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LLAMURYENJSSJE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 470.36, ALogP 5.17, HBA 4, HBD 3, PSA 98.18, QED 0.34
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
InChIKey: MTTGRTMDWNCGRN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.34, ALogP 4.92, HBA 4, HBD 3, PSA 98.18, QED 0.37
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
InChIKey: RJVXINGGXJSBLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.37, ALogP 5.31, HBA 4, HBD 3, PSA 98.18, QED 0.34
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: OBJJVUGFHYOBAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.48, ALogP 5.25, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): O=C(c1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: NULDNYBISHOZQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 3.58, HBA 2, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): O=C(c1cnc(-c2ccccc2)nc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: FXGMHRLPYAGZEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.46, ALogP 4.04, HBA 4, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): COc1cc(-c2ccccc2)ccc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: ZTDYQKUESCYGDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.51, ALogP 5.26, HBA 3, HBD 1, PSA 58.22, QED 0.5
Compound (SMILES): CCOc1nc(-c2ccccc2)ncc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: CMZRBXUKHORLJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 427.51, ALogP 4.44, HBA 5, HBD 1, PSA 84, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(c2ncc[nH]2)CC1
InChIKey: LPLUQDBXZIJXRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.46, ALogP 3.78, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(Cc2ncc[nH]2)CC1
InChIKey: QSLPZMYMMHGUKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.44, ALogP 4.31, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(N)n1
InChIKey: ZZZQXCUPAJFVBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 281.33, ALogP 4.14, HBA 3, HBD 1, PSA 51.8, QED 0.77
Compound (SMILES): COc1cccc(CN(C(=O)C2CC2)C2CC(C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIKey: SGJUACHBLJMCQR-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Inhibition of lipid-modified (octylated) form of SHH expressed in mouse s12 cells by luciferase reporter gene assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.63, ALogP 2.24, HBA 7, HBD 1, PSA 83.58, QED 0.57
Compound (SMILES): COc1cccc(CN(C(=O)C(C)C)C2CC(C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1
InChIKey: DYLVDWNJOKFGCZ-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Inhibition of lipid-modified (octylated) form of SHH expressed in mouse s12 cells by luciferase reporter gene assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 522.65, ALogP 2.48, HBA 7, HBD 1, PSA 83.58, QED 0.57
Compound (SMILES): O=C([C@@H]1C[C@@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: QWEWGXUTRTXFRF-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 366.42, ALogP 0.2, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SLWJVQQNDGLXTK-IMBMMKFRSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of GLI1-mediated transcriptional activity in human HaCaT cells by luciferase based reporter gene assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 470.69, ALogP 6.12, HBA 3, HBD 2, PSA 74.6, QED 0.38
Compound (SMILES): Cc1csc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)n1
InChIKey: XWVYWIMKFIEORA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 360.48, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): Cc1nc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)sc1C
InChIKey: WNJJVXQAJXMKMQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 374.51, ALogP 5.39, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): CCC1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12
InChIKey: QTPVFTICRYPNBH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 360.48, ALogP 5.16, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): O=C(Nc1nccs1)C1(CCO)CC2c3ccccc3C1c1ccccc12
InChIKey: YVBACOIBRADANS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.48, ALogP 4.13, HBA 4, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): CN(C(=O)C1(C)CC2c3ccccc3C1c1ccccc12)c1nccs1
InChIKey: OODSITSYQDCJCK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 360.48, ALogP 4.79, HBA 3, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIKey: KNTPSJWEFWVLCP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 330.6 nM (pChEMBL 6.480000019073486)
Descriptors: MW 371.47, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2c3ccccc3C1(C#N)c1ccccc12
InChIKey: GURXHUFOBMEVOR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 874.2 nM (pChEMBL 6.059999942779541)
Descriptors: MW 371.47, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2(Br)c3ccccc3C1c1ccccc12
InChIKey: XZXFENOQESZPMK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 118.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.35, ALogP 5.28, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2(Cl)c3ccccc3C1c1ccccc12
InChIKey: WCGWHIDLIWSKKP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 229.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.9, ALogP 5.12, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CC12CC(C)(C(=O)Nc3nccs3)C(c3ccccc31)c1ccccc12
InChIKey: RKZJWUOBFCJJTR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 360.48, ALogP 4.94, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): COc1ccc(CCCCOc2ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc2)cc1
InChIKey: WUXNTVXUIHVAQN-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 452.44, ALogP 2.86, HBA 6, HBD 4, PSA 140.34, QED 0.28
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2cccs2)cc1
InChIKey: CQHLHKGLJUEABQ-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.45, ALogP 2.92, HBA 6, HBD 4, PSA 131.11, QED 0.32
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCC2CCCCC2)cc1
InChIKey: IOBZROVFXAOQQI-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 428.47, ALogP 3.58, HBA 5, HBD 4, PSA 131.11, QED 0.31
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: WJTKHEJZIPMAKN-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 456.44, ALogP 3.7, HBA 5, HBD 4, PSA 131.11, QED 0.36
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PVQXHDHTHZOMLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 489.89, ALogP 5.15, HBA 4, HBD 3, PSA 98.18, QED 0.34
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: OKHFEZCWSGLUKP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.94, ALogP 4.69, HBA 4, HBD 3, PSA 98.18, QED 0.38
Compound (SMILES): C#Cc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: BBDOHZPQWBJWKI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 445.91, ALogP 4.11, HBA 4, HBD 3, PSA 98.18, QED 0.31
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: TXKBLIHNLCCVGC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 446.9, ALogP 4, HBA 5, HBD 3, PSA 121.97, QED 0.4
Compound (SMILES): COCCN(C)c1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(C(=N)N(C)C)cc1
InChIKey: UWTPHKIZQGNNOG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 543.46, ALogP 4.86, HBA 6, HBD 3, PSA 110.65, QED 0.26
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCCCC2)cc1
InChIKey: POIUZXLOSKTJIV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 539.47, ALogP 5.77, HBA 5, HBD 3, PSA 101.42, QED 0.27
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)cc1
InChIKey: LEZCWHUMYPBUIR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 541.44, ALogP 4.62, HBA 6, HBD 3, PSA 110.65, QED 0.31
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(F)cn2)cc1
InChIKey: CKWAISANFFAOFQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.88, ALogP 4.27, HBA 4, HBD 3, PSA 98.18, QED 0.41
Compound (SMILES): CN(C)CCOc1cc(C(=N)N(C)C)ccc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
InChIKey: HGMLITCVWHXBFF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 543.46, ALogP 4.72, HBA 6, HBD 3, PSA 110.65, QED 0.27
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N(C)C)c1
InChIKey: GRDYUACUZDLZHP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.4, ALogP 4.85, HBA 5, HBD 3, PSA 101.42, QED 0.33
Compound (SMILES): COCCN(C)c1cc(C(=N)N(C)C)ccc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
InChIKey: LAPARBQWKTZLOX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 543.46, ALogP 4.86, HBA 6, HBD 3, PSA 110.65, QED 0.26
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N2CCC2)c1
InChIKey: LMEVQRIXPZWWIP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 511.41, ALogP 4.99, HBA 5, HBD 3, PSA 101.42, QED 0.32
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
InChIKey: KGUDOEAVFUTLFC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.4, ALogP 5.7, HBA 4, HBD 3, PSA 98.18, QED 0.31
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCOCC1
InChIKey: JUHYEZTWZCAEGZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.37, ALogP 4.55, HBA 5, HBD 3, PSA 107.41, QED 0.35
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LKPZPGHQDNNARH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 468.34, ALogP 4.59, HBA 5, HBD 2, PSA 86.69, QED 0.57
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: TYYKTMHCPGFURZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 384.28, ALogP 4.35, HBA 2, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccncc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: STIWCUJQAFZHQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 382.47, ALogP 4.64, HBA 3, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2cccnc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: SMXWNGXKCXLZDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 382.47, ALogP 4.64, HBA 3, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2ccccn2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: JVMOBZQNGJAHPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 382.47, ALogP 4.64, HBA 3, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2ncccn2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: UCMOHPZCFZTGOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 383.45, ALogP 4.04, HBA 4, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): O=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: IVLWBLYHPAQTOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 398.47, ALogP 3.94, HBA 3, HBD 2, PSA 81.85, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: ZYMNWOUZKYNDFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 417.53, ALogP 4.8, HBA 3, HBD 1, PSA 66.06, QED 0.52
Compound (SMILES): c1ccc(-c2ccc(CN3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1
InChIKey: HRTRXHZNKXBTQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 367.5, ALogP 5.61, HBA 2, HBD 1, PSA 31.92, QED 0.51
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2nc3ccccc3[nH]2)CC1
InChIKey: OAJQDPZNYNKFBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 382.47, ALogP 4.19, HBA 3, HBD 1, PSA 52.23, QED 0.58
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CC(c2nc3ccccc3[nH]2)C1
InChIKey: BJZHUYVIFHRBPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 353.43, ALogP 4.47, HBA 2, HBD 1, PSA 48.99, QED 0.59
Compound (SMILES): N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F
InChIKey: IENZFHBNCRQMNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.9, ALogP 4.43, HBA 6, HBD 1, PSA 64.84, QED 0.7
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: DRDSZZCLAHXSAE-BQIDRLATSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to SHH
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 454.95, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: MQLNLMKPNAHPDZ-LLMUXGIESA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.64, ALogP 5.6, HBA 3, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: FJUMPUQWEYXWGC-BHTCUIDRSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 426.65, ALogP 4.59, HBA 3, HBD 2, PSA 50.36, QED 0.56
Compound (SMILES): CN1CCCc2ccc(NC(=O)c3ccc(Nc4nc(-c5ccccc5)c5ccccc5n4)cc3)cc21
InChIKey: MHRSJPMSGYSJTM-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 485.59, ALogP 6.68, HBA 5, HBD 2, PSA 70.15, QED 0.29
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(C3CC3)c3ccccc3n2)cc1
InChIKey: BDBSUESQZJUWIW-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 408.51, ALogP 6.12, HBA 4, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3cccnc3n2)cc1
InChIKey: TXSXINTUVJDFKS-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH-mediated mouse C3H10T1/2 cells differentiation into osteoblasts by alkaline phosphatase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 445.53, ALogP 6.3, HBA 5, HBD 2, PSA 79.8, QED 0.33
Compound (SMILES): CN(C)c1ccc2[nH]c(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)nc2c1
InChIKey: VQVNUENBHILZPR-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 448.91, ALogP 4.97, HBA 5, HBD 2, PSA 79.48, QED 0.46
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PFCVZKFJHRCLCC-PGOIBATFSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): CC1(C(=O)Nc2ncc[nH]2)CC2c3ccccc3C1c1ccccc12
InChIKey: SPRNBEPBURHNIM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 329.4, ALogP 4.04, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC1(C(=O)Nc2nncs2)CC2c3ccccc3C1c1ccccc12
InChIKey: JPBZIHJMUSXRCT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 347.44, ALogP 4.16, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): C[C@@]1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12
InChIKey: QYEYUIJWYCBKBG-WIXQSORDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 346.46, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): C[C@]1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12
InChIKey: QYEYUIJWYCBKBG-NGICGMGXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 346.46, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CC12CC(C)(C(=O)Nc3nncs3)C(c3ccccc31)c1ccccc12
InChIKey: ICFLHQGITDWVMH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 361.47, ALogP 4.34, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): C[C@@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIKey: KNTPSJWEFWVLCP-NFOQDIRWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 371.47, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): C[C@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIKey: KNTPSJWEFWVLCP-QUENFVSXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 371.46, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)no3)CC2)[C@@H](c2ccccc2)C1
InChIKey: RFBKFWJESCNTHT-KCTCJIHVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.7998 nM (pChEMBL 9.100000381469727)
Descriptors: MW 541.74, ALogP 6.19, HBA 5, HBD 1, PSA 69.81, QED 0.35
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)on3)CC2)[C@@H](c2ccccc2)C1
InChIKey: SQNGVTMRTJBMIQ-KCTCJIHVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 1.199 nM (pChEMBL 8.920000076293945)
Descriptors: MW 541.74, ALogP 6.19, HBA 5, HBD 1, PSA 69.81, QED 0.35
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(C(F)(F)c4ccccc4)n[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIKey: MPGXVOKLEKYKQS-RTKAOUNRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 2.099 nM (pChEMBL 8.680000305175781)
Descriptors: MW 576.73, ALogP 6.48, HBA 4, HBD 2, PSA 72.46, QED 0.31
Compound (SMILES): CCn1nc(C(C)(C)c2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: CLJHZAHZVGMFKS-JNYUFQCESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 6.902 nM (pChEMBL 8.15999984741211)
Descriptors: MW 596.86, ALogP 7.16, HBA 5, HBD 1, PSA 61.6, QED 0.27
Compound (SMILES): Clc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: OILIYWFQRJOPAI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.68, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: TVNHSLVVOOKWHG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(OCCn4ccnc4)cc3)c3ncnc(N)c23)c1
InChIKey: RDHGFORECCSYET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426.48, ALogP 3.95, HBA 8, HBD 1, PSA 93.01, QED 0.42
Compound (SMILES): OCCNCCOc1ccc(-n2cc(-c3cccc(O)c3)c3cncnc32)cc1
InChIKey: KWSIZXQOLWJTOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.44, ALogP 2.75, HBA 7, HBD 3, PSA 92.43, QED 0.4
Compound (SMILES): c1ccc2cc(Nc3nccc(-c4nccs4)n3)ccc2c1
InChIKey: HUZIEAHEOMQSBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.38, ALogP 4.5, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccccc1
InChIKey: NBXVHJOLIVSNPD-MDZDMXLPSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 299.28, ALogP 3.16, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): NC(=O)c1cncnc1Nc1cccc(C(F)(F)F)c1
InChIKey: AATYWMCUTCEYFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.23, ALogP 2.34, HBA 4, HBD 2, PSA 80.9, QED 0.9
Compound (SMILES): Cc1cc(Nc2nn(CC(F)(F)F)c(=O)c3ccccc23)n[nH]1
InChIKey: ZKNCQUCCUXIJKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 323.28, ALogP 2.73, HBA 5, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): CN(C)CCCN(C)c1ccnc2cc(-c3ccc(N(C)C)cc3)ncc12
InChIKey: CYYLTISBIUULLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 363.51, ALogP 3.75, HBA 5, HBD 0, PSA 35.5, QED 0.64
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(/C=C/C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: LPKOEWTZGVUEJF-BQYQJAHWSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 488.5, ALogP 3.3, HBA 9, HBD 4, PSA 153.1, QED 0.25
Compound (SMILES): CN(C)CCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: SPDKDYDZEMUCID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.36, ALogP 2.31, HBA 6, HBD 3, PSA 96.17, QED 0.69
Compound (SMILES): NCCCNc1nc(-c2cccc(C(F)(F)F)c2)cc2ncccc12
InChIKey: VZYNYQLCAKUWRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 346.36, ALogP 4.08, HBA 4, HBD 2, PSA 63.83, QED 0.68
Compound (SMILES): Cn1nnc(-c2ccc(CCCC3(O)CCN(C[C@H]4CN(CC5CCCCC5)C[C@@H]4c4ccccc4)CC3)cc2)n1
InChIKey: VRWSWNLSRFRDDD-AJQTZOPKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 0.3999 nM (pChEMBL 9.399999618530273)
Descriptors: MW 556.8, ALogP 5.32, HBA 7, HBD 1, PSA 70.31, QED 0.36
Compound (SMILES): C=C(Cc1ccccc1)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: NZJRJRHYDNPSFZ-UHULTCERSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 3.597 nM (pChEMBL 8.4399995803833)
Descriptors: MW 590.9, ALogP 8.3, HBA 3, HBD 1, PSA 26.71, QED 0.22
Compound (SMILES): O=C(O)c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: LIGZUQZUEDNPGG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CCOC(=O)C[C@@H]1C[C@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIKey: DNCXGWCKTFMSJI-ROUUACIJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.55, ALogP 4.18, HBA 8, HBD 1, PSA 112.57, QED 0.56
Compound (SMILES): CCOC(=O)C[C@@H]1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIKey: QQIZZZZYZWSQLD-IRXDYDNUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 481.55, ALogP 3.89, HBA 9, HBD 2, PSA 132.8, QED 0.52
Compound (SMILES): CCOC(=O)C[C@@H]1C[C@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1
InChIKey: NSBNFOWYPJTLFF-GJZGRUSLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.44, ALogP 2.54, HBA 7, HBD 2, PSA 95.06, QED 0.67
Compound (SMILES): Cc1cc(Nc2nn(C(C)C)c(=O)c3ccc(N(C)C)cc23)n[nH]1
InChIKey: VUKXSLPATWDPEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 326.4, ALogP 2.82, HBA 6, HBD 2, PSA 78.84, QED 0.77
Compound (SMILES): COc1cc(Nc2nc(NC3CCCC[C@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1
InChIKey: RVIMFNLCTIXVKN-GICMACPYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.48, ALogP 1.67, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): COc1cc(Nc2nc(NC3CCCCC[C@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: XBSJTNRILPXSKD-TZHYSIJRSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 439.52, ALogP 2.66, HBA 9, HBD 4, PSA 141.82, QED 0.41
Compound (SMILES): COCCOc1ccc2c(Nc3cc(C)[nH]n3)nn(C(C)C)c(=O)c2c1
InChIKey: BDISOSDIUPFTJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.41, ALogP 2.78, HBA 7, HBD 2, PSA 94.06, QED 0.63
Compound (SMILES): COc1cc(Nc2nc(NC3CCCCC3C)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: FOGAMHNVNPPKSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk expressed in Sf9 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.51, ALogP 3.58, HBA 8, HBD 3, PSA 115.8, QED 0.53
Compound (SMILES): c1ccc(COc2ccc(Nc3nccc(-c4nccs4)n3)cc2)cc1
InChIKey: ZTCGUIOUQYZKQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.44, ALogP 4.92, HBA 6, HBD 1, PSA 59.93, QED 0.53
Compound (SMILES): c1ccc(Oc2cccc(Nc3nccc(-c4nccs4)n3)c2)cc1
InChIKey: JDMSPHKFVGVCKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.42, ALogP 5.14, HBA 6, HBD 1, PSA 59.93, QED 0.54
Compound (SMILES): CN(C)CC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: NBHOEGCSNLZGCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.35, ALogP 2.31, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CCOC(=O)C[C@@H]1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1
InChIKey: SFUOPNLOTSTSRR-KBPBESRZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.44, ALogP 2.24, HBA 8, HBD 3, PSA 115.29, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)C[C@H]1CO
InChIKey: LIDZEPDSSZLIPH-HOTGVXAUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.49, ALogP 3.22, HBA 7, HBD 2, PSA 106.5, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)C[C@H]1CO
InChIKey: XTBKOSKTJJXBTP-GJZGRUSLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 425.49, ALogP 2.93, HBA 8, HBD 3, PSA 126.73, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1CN[C@H](CO)C1
InChIKey: CBMZHRLWBJZWAP-STQMWFEESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 309.37, ALogP 1.58, HBA 6, HBD 3, PSA 88.99, QED 0.68