lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2F)cc1
InChIKey: IRXQBBBHXREDEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.55, ALogP 5.62, HBA 6, HBD 4, PSA 129.72, QED 0.24
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3[nH]c(=O)n4C)cc2F)cn1
InChIKey: SATKOPLRFNGESK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 530.56, ALogP 5.02, HBA 8, HBD 3, PSA 131.75, QED 0.29
Compound (SMILES): CCn1ncc2c(Cl)c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cnc21
InChIKey: PYIRZSRUGJREBX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 417.22, ALogP 4.71, HBA 4, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)c(Cl)c12
InChIKey: GOGQOBHFDBPZLG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 417.22, ALogP 4.53, HBA 4, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)cc1
InChIKey: QWZQPWUWGYGVOC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.88, ALogP 4.13, HBA 6, HBD 1, PSA 85.84, QED 0.55
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2Cl)CC1
InChIKey: DBPDHFWBWJNZSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 357.89, ALogP 4.04, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Cl)CC1
InChIKey: QKFHNOPORKWPCI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.81, ALogP 4.43, HBA 3, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)cc2Cl)CC1
InChIKey: BAQPYTMHDYMJTL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 373.88, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Cl)CC1
InChIKey: SQRJOOHMAHJJTB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 411.86, ALogP 4.75, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)cc2Cl)CC1
InChIKey: JQRLKSBFNGHMGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 479.85, ALogP 5.77, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): CC(CN)(Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: KBBHXCQPIMWCBS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 595.95, ALogP 7.64, HBA 3, HBD 1, PSA 55.56, QED 0.17
Compound (SMILES): Cc1cc(Cl)c(OCCCc2ccc(CC(CN)C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: HHFNUPNPOFOJPD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 594.41, ALogP 7.93, HBA 3, HBD 1, PSA 55.56, QED 0.22
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: YYIOQINMOGBBMF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 632.07, ALogP 7.85, HBA 4, HBD 1, PSA 64.79, QED 0.16
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H](CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: YYIOQINMOGBBMF-MHZLTWQESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 632.07, ALogP 7.85, HBA 4, HBD 1, PSA 64.79, QED 0.16
Compound (SMILES): COCCOc1ccc(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: OSMJTLDDZBOMDZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 634.04, ALogP 7.3, HBA 5, HBD 1, PSA 74.02, QED 0.17
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: FLBRXCIMTTVIKZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 618.04, ALogP 7.46, HBA 4, HBD 1, PSA 64.79, QED 0.18
Compound (SMILES): CC(=O)N(C)Cc1ccc(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: LDJHYSRTVHXITO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 645.07, ALogP 7.25, HBA 4, HBD 1, PSA 75.87, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCCc2ccc(CC(CN)C(=O)N(Cc3cc(CCCN(C)C)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: DYGTZUDCRYLTSM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 645.11, ALogP 7.77, HBA 4, HBD 1, PSA 58.8, QED 0.16
Compound (SMILES): COCCCc1cc(Cl)c(Cl)c(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: PQAFUDFHGAKJHZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 666.52, ALogP 8.51, HBA 4, HBD 1, PSA 64.79, QED 0.16
Compound (SMILES): CC(C)[C@H]1Cc2n[nH]cc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YZBKPKKTDXQEEB-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 415.48, ALogP 4.4, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4cc(F)ccc4n3)CC2)c1
InChIKey: SLUPAIOEVWITQU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor by radioligand displacement assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 431.48, ALogP 3.01, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ncc4ccccc4n2)C3)c1
InChIKey: DAHCXLGKBDYGNR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor by radioligand displacement assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 425.5, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(CCO)CC1
InChIKey: OZXHZHSFZLIIAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.9, ALogP 3.65, HBA 3, HBD 2, PSA 55.81, QED 0.77
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CCN(CCO)CC1
InChIKey: VVLODOPNAHKFPY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 450.35, ALogP 3.76, HBA 3, HBD 2, PSA 55.81, QED 0.71
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(CC(O)CO)CC1
InChIKey: DMGYGYNTXMBMRD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.93, ALogP 3.01, HBA 4, HBD 3, PSA 76.04, QED 0.62
Compound (SMILES): CCNC(=O)N1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2)CC1
InChIKey: BMLPQUIFEDSPOQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.93, ALogP 4.39, HBA 2, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): Cc1noc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)n1
InChIKey: GIHKGZFPSSNFJQ-JISGFXAGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 569.48, ALogP 6.48, HBA 5, HBD 0, PSA 68.46, QED 0.33
Compound (SMILES): CCc1noc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)n1
InChIKey: OLBVNQGFVBFGMT-DQAAWZIYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 583.5, ALogP 6.74, HBA 5, HBD 0, PSA 68.46, QED 0.3
Compound (SMILES): CC(C)c1noc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)n1
InChIKey: JBANDCXQHHODFB-LFHWKTFOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 597.53, ALogP 7.3, HBA 5, HBD 0, PSA 68.46, QED 0.28
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3COC(=O)C3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WBJKVEOYVSBOSF-NHQLDELESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 571.49, ALogP 6.2, HBA 4, HBD 0, PSA 55.84, QED 0.32
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(N3CCC(O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BMQGHJWOPAPENX-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 586.55, ALogP 6.05, HBA 4, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCC(O)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZAFKYFNYLKNJME-LARMGAJPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 583.54, ALogP 7.11, HBA 3, HBD 1, PSA 49.77, QED 0.38
Compound (SMILES): C#Cc1sc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCOCC2)nc1-c1cccc2ccccc12
InChIKey: BZDYRZYNAGDZCS-YLORPAJWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 530.69, ALogP 4.13, HBA 6, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): CC#Cc1sc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCOCC2)nc1-c1cccc2ccccc12
InChIKey: WOZSGFALNANZEC-OICBGKIFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 544.72, ALogP 4.52, HBA 6, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)c(C#CCOC)s1)C1CCOCC1
InChIKey: UIWVKFRRDKWKSL-PTJQVGQKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 574.75, ALogP 4.14, HBA 7, HBD 2, PSA 92.79, QED 0.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)c(C#CCO)s1)C1CCOCC1
InChIKey: CEVZTZIVXIOUAQ-OICBGKIFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 560.72, ALogP 3.49, HBA 7, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): COCCN(C(=O)c1cnc(-c2cccc(C)c2C)cn1)c1ccc(OC)nc1
InChIKey: YWIMUONNODRZHD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.46, ALogP 3.46, HBA 6, HBD 0, PSA 77.44, QED 0.61
Compound (SMILES): CCN(C(=O)c1cc(-c2ccc(C)cc2)n[nH]1)c1ccc(OC)nc1
InChIKey: BQCOSURMPNVNKW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 336.4, ALogP 3.46, HBA 4, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): CCN(C(=O)c1cnn(-c2ccccc2)c1C)c1ccc(OC)nc1
InChIKey: DANLKCPTWUHRBI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 336.4, ALogP 3.25, HBA 5, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): COCCN(C(=O)c1cnn(-c2ccccc2)c1C)c1ccc(OC)nc1
InChIKey: PWDJIHNBTXFIDJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 366.42, ALogP 2.88, HBA 6, HBD 0, PSA 69.48, QED 0.64
Compound (SMILES): CCN(C(=O)c1cnn(-c2ccc(OC)cc2)c1C)c1ccc(OC)nc1
InChIKey: NUYVXUMEOYHIEF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 366.42, ALogP 3.26, HBA 6, HBD 0, PSA 69.48, QED 0.67
Compound (SMILES): Cn1c(=O)n(C)c2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)ccnc21
InChIKey: KYQYCORGDLOBLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 529.58, ALogP 5.33, HBA 8, HBD 2, PSA 108, QED 0.32
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3n(C)c(=O)n4C)cc2F)cc1
InChIKey: HBCKZOYSBBEKCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 543.6, ALogP 5.64, HBA 8, HBD 2, PSA 108, QED 0.3
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1
InChIKey: WYDDMWQXUGWJIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 543.65, ALogP 6.2, HBA 7, HBD 4, PSA 129.72, QED 0.19
Compound (SMILES): CCn1ncc2c(Cl)c(C(=O)NCc3cc(C)cc(C)c3)cnc21
InChIKey: ZRRQJUPXCNJKDK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.83, ALogP 3.65, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): COc1cccc(-c2ccccc2CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)c1
InChIKey: LNCIRKANLWFJFG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.9, ALogP 4.54, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)c1
InChIKey: FOOBZQOGBXOHIF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.83, ALogP 3.48, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CCn1ncc2c(Cl)c(C(=O)NCc3ccc(C)cc3C)cnc21
InChIKey: XLMANSLWCIMZAE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.83, ALogP 3.65, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CCn1ncc2c(Cl)c(C(=O)NCc3ccc(Cl)cc3)cnc21
InChIKey: VVVTVUWZXUCKPC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.22, ALogP 3.69, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Cl)CC1
InChIKey: ICPCKPPISUAYOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 479.85, ALogP 5.77, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(F)c(F)c3)cc2Cl)CC1
InChIKey: HIFXMAOMJYCUPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.84, ALogP 4.01, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1cc(Cl)c(OCCCc2ccc(CC(CN)C(=O)N(Cc3cc(CCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: QZRDZGGZGABLDM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 613.03, ALogP 7.73, HBA 4, HBD 1, PSA 79.35, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCCc2ccc(C[C@@H](CN)C(=O)N(Cc3cc(CCCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: BOGNZMNIJKBCJR-MHZLTWQESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 627.06, ALogP 8.12, HBA 4, HBD 1, PSA 79.35, QED 0.17
Compound (SMILES): Cc1cc(Cl)c(OCCCc2ccc(CC(CN)C(=O)N(Cc3cc(CCCO)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: JYRFCCLPIJHNRI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 618.04, ALogP 7.2, HBA 4, HBD 2, PSA 75.79, QED 0.18
Compound (SMILES): COCCCc1cc(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)cn1
InChIKey: GZPYZOSKISZVND-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 633.06, ALogP 7.25, HBA 5, HBD 1, PSA 77.68, QED 0.17
Compound (SMILES): COCCCc1cc(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: XDQLMSRLTKRTOW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 649.06, ALogP 6.49, HBA 5, HBD 1, PSA 91.73, QED 0.11
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@@H](CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCOC)c1
InChIKey: GURZVIGBGHQFAY-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 671.71, ALogP 7.23, HBA 6, HBD 1, PSA 83.25, QED 0.13
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC2CN(c2ncc4ccccc4n2)C3)c1
InChIKey: KCYPZENJVAFAOH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor by radioligand displacement assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.5, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CC2CN3c2ncc3cc(F)ccc3n2)c1
InChIKey: ZSZAGDVIYLYNLE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor by radioligand displacement assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 443.49, ALogP 3.15, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2(C)C)cc1
InChIKey: LETXNEXDRSODKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.69, ALogP 5.83, HBA 8, HBD 1, PSA 71.34, QED 0.36
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c12
InChIKey: DXZCXZCCPLYVDG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition Assay: Inhibition of various kinase enzyme.
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 307.38, ALogP 3.43, HBA 5, HBD 3, PSA 93.61, QED 0.53
Compound (SMILES): Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
InChIKey: IMNBYLUXBBXZIY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: Inhibition Assay: Inhibition of various kinase enzyme.
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 321.41, ALogP 3.74, HBA 5, HBD 3, PSA 93.61, QED 0.52
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccn2)CC1
InChIKey: KMXFQKSPGKRQKR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 452.96, ALogP 5.25, HBA 3, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccncc2)CC1
InChIKey: VJHPESATXUYLSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.96, ALogP 5.25, HBA 3, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccnc(O)c2)CC1
InChIKey: IFYRMDHAMMMFEN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 468.96, ALogP 4.96, HBA 4, HBD 2, PSA 68.7, QED 0.54
Compound (SMILES): Nc1cc(CN2CCC(N(C(=O)NCc3ccc(F)cc3)c3ccc(Cl)cc3)CC2)ccn1
InChIKey: SLKZDILCMYJAFM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.98, ALogP 4.84, HBA 4, HBD 2, PSA 74.49, QED 0.54
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCOCC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GBLKXDMYYHFUTP-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 569.52, ALogP 6.98, HBA 3, HBD 0, PSA 38.77, QED 0.37
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3CCOCC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AOFHRGLJDIIBPP-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 571.53, ALogP 7.06, HBA 3, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCN(C(C)(C)C)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LRJYGHMKTIYPPQ-OMKJIRLASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 624.64, ALogP 8.06, HBA 3, HBD 0, PSA 32.78, QED 0.32
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3CCN(C(C)(C)C)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JUILYWDUKXVHHE-OMKJIRLASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 626.66, ALogP 8.14, HBA 3, HBD 0, PSA 32.78, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@H]([C@](C)(N)COP(=O)(O)O)C2
InChIKey: ZOJBKIGIQRVLGZ-LEWJYISDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay
Measurement: EC50 = 13.65 nM (pChEMBL 7.869999885559082)
Descriptors: MW 397.5, ALogP 4.52, HBA 3, HBD 3, PSA 92.78, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1
InChIKey: ZMBDQSBUBMMIRB-QXWFJRNPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 504.7, ALogP 5.3, HBA 5, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): COc1ccc2oc(C(=O)N(C)c3ccc(OC)nc3)cc2c1
InChIKey: NBJTYXILLGTADB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 312.33, ALogP 3.12, HBA 5, HBD 0, PSA 64.8, QED 0.74
Compound (SMILES): CCN(C(=O)c1cc2cc(OC)ccc2o1)c1ccc(OC)nc1
InChIKey: ATBXVWAUNHCVGT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 326.35, ALogP 3.51, HBA 5, HBD 0, PSA 64.8, QED 0.72
Compound (SMILES): CCN(C(=O)COc1ccc(C(C)C)cc1)c1ccc(OC)nc1
InChIKey: VOCDFHHFBZMKIX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.41, ALogP 3.65, HBA 4, HBD 0, PSA 51.66, QED 0.78
Compound (SMILES): CCN(C(=O)COc1ccc2ccccc2c1)c1ccc(OC)nc1
InChIKey: YBHKPXVKKBKYFR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 336.39, ALogP 3.68, HBA 4, HBD 0, PSA 51.66, QED 0.69
Compound (SMILES): CCN(C(=O)c1ccc(-c2ccccc2)[nH]c1=O)c1ccc(OC)nc1
InChIKey: UIBHNPAXZOZMPF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 349.39, ALogP 3.11, HBA 4, HBD 1, PSA 75.29, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Sc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccccc2)n1
InChIKey: OTPQJJMKSFOAHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.6, ALogP 5.53, HBA 6, HBD 4, PSA 120.49, QED 0.25
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Sc3ccnc4[nH]c(=O)[nH]c34)cc2)cc1
InChIKey: OLCXLZGUNRVCHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 513.63, ALogP 5.84, HBA 6, HBD 4, PSA 120.49, QED 0.24
Compound (SMILES): CCCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIKey: YMYKJEXCZOHXBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 449.52, ALogP 4.59, HBA 6, HBD 4, PSA 129.72, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(C(C)(C)C)n1
InChIKey: WZJYDEUEPVUIQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 463.54, ALogP 4.94, HBA 6, HBD 4, PSA 129.72, QED 0.34
Compound (SMILES): CCc1nn(C)c2ncc(C(=O)NCC3Cc4ccccc4C3)c(Cl)c12
InChIKey: ZMVXFOVZINVXSB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.87, ALogP 3.33, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): CCn1ncc2c(Cl)c(C(=O)NCc3cccc(C)c3)cnc21
InChIKey: UIOJAHOZMAHYAX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.8, ALogP 3.34, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCn1ncc2c(Cl)c(C(=O)NCc3ccccc3C)cnc21
InChIKey: MOTZEMWAXAUZDQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.8, ALogP 3.34, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cn1ncc2c(Cl)c(C(=O)NCc3ccccc3)cnc21
InChIKey: NZWMGVYGGYAWCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.75, ALogP 2.55, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1cccc(C2CCCN2NC(=O)c2cnc3c(c(C)nn3C)c2Cl)c1
InChIKey: HZOPZLHRAHMJSW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.88, ALogP 3.72, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): CCn1ncc2c(Cl)c(C(=O)NCc3cncs3)cnc21
InChIKey: OAORNZNPBGBOJS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.79, ALogP 2.49, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N(C)C3=O)c2)c1
InChIKey: PVTVKIDYHUXCHW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.43, ALogP 2.79, HBA 5, HBD 1, PSA 80.81, QED 0.76
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N
InChIKey: JAKDICIOTSABEG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.4, ALogP 3.68, HBA 5, HBD 1, PSA 80.81, QED 0.69
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N
InChIKey: MADLMWLQBKXXTR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.41, ALogP 2.65, HBA 5, HBD 1, PSA 95.37, QED 0.77
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3)c2)N=C1N
InChIKey: BYOHYWAJTOLKKC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.39, ALogP 2.92, HBA 4, HBD 1, PSA 71.58, QED 0.78
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC2CCN3c2ncc3cc(F)ccc3n2)c1
InChIKey: BRINWJIGTBMZEN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor by radioligand displacement assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 443.49, ALogP 3.15, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): O=C(c1cc(Cl)ccc1-n1nccn1)N1CC2CC(C1)N(c1ncc3cc(F)ccc3n1)C2
InChIKey: HVXSUZLOKRFHBC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor by radioligand displacement assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 463.9, ALogP 3.35, HBA 7, HBD 0, PSA 80.04, QED 0.46
Compound (SMILES): O=C(N[C@@H](CO)Cc1cccc(F)c1)c1cc2ccccc2s1.O=P(=O)O
InChIKey: XUBIUGCAICFSAW-XFULWGLBSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.4, ALogP 3.37, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C(N[C@@H](CO)Cc1ccccc1)c1cc2ccccc2s1.O=P(=O)O
InChIKey: BYQYCZRNSIEMFF-XFULWGLBSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 311.41, ALogP 3.23, HBA 3, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1
InChIKey: UQDJFCZMYRCYRQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 490.51, ALogP 1.44, HBA 7, HBD 0, PSA 102.45, QED 0.63
Compound (SMILES): CCCc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1
InChIKey: HKFJJFUPEZGHFH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 502.56, ALogP 2.38, HBA 6, HBD 0, PSA 93.22, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)ccc(O)c2F)CC1
InChIKey: OBBOIENHEZGLFT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 476.48, ALogP 1.14, HBA 7, HBD 1, PSA 113.45, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: WPYHRNTUTPZAKO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccnnc2)CC1
InChIKey: RWWNLSTZPYFLPF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 453.95, ALogP 4.65, HBA 4, HBD 1, PSA 61.36, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccncc2)CC1
InChIKey: FEBDAKOQKSERSG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.42, ALogP 5.22, HBA 3, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccnnc2)CC1
InChIKey: OLGOESKHTHMVLF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 480.41, ALogP 4.62, HBA 4, HBD 1, PSA 61.36, QED 0.56
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
InChIKey: QLZLMKFQCVKBLY-MSXFZWOLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 516.6, ALogP 3.24, HBA 8, HBD 2, PSA 100.96, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3cccnc3)cccc2s1)C1CCCCC1
InChIKey: UAWQNILLPUUPES-OEOAZWSVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 505.69, ALogP 4.69, HBA 6, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccncc3)cccc2s1)C1CCCCC1
InChIKey: WQFARPRDXJNKOW-OEOAZWSVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 505.69, ALogP 4.69, HBA 6, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3cccc(Cl)c3)cccc2s1)C1CCCCC1
InChIKey: DCNHHLAXABEHQZ-WYRQLCSISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 539.15, ALogP 5.95, HBA 5, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): CCN(C(=O)c1ccc(-c2ccc(OC)cc2)[nH]c1=O)c1ccc(OC)nc1
InChIKey: AYGBCOPDQGTTDR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 379.42, ALogP 3.12, HBA 5, HBD 1, PSA 84.52, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(Cc2ccccc2)n1
InChIKey: XMRFQIBMKVNRGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 497.56, ALogP 5.23, HBA 6, HBD 4, PSA 129.72, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccccn2)n1
InChIKey: CNINRNWIQVUFEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 484.52, ALogP 4.57, HBA 7, HBD 4, PSA 142.61, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccc(F)cc2F)n1
InChIKey: OFCSPEQKGMEFMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 519.51, ALogP 5.45, HBA 6, HBD 4, PSA 129.72, QED 0.25
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1
InChIKey: HXWDIWWSQLFGJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.46, ALogP 3.72, HBA 6, HBD 4, PSA 129.72, QED 0.4
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NCc3ccccn3)c(Cl)c12
InChIKey: ICQNSTSOTOXDQL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.76, ALogP 2.26, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCCNC(=O)c1cnc2c(cnn2CC)c1Cl
InChIKey: AXBBBRKCHUDQTL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.73, ALogP 2.24, HBA 4, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): CCn1ncc2c(Cl)c(C(=O)NC)cnc21
InChIKey: RILOJFZTOPJYOG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 238.68, ALogP 1.46, HBA 4, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): CCn1nc(C)c2c(C)c(C(=O)NCc3ccc(-c4c(C)noc4C)cc3)cnc21
InChIKey: RLJRVJWESKEXCL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.49, ALogP 4.27, HBA 6, HBD 1, PSA 85.84, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3c(c(C)nn3C)c2OC)cc1
InChIKey: IBWPSCVRBAUJRW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.38, ALogP 2.22, HBA 6, HBD 1, PSA 78.27, QED 0.77