lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: LWTKJTIPCMXHIH-GBXCKJPGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 579.1, ALogP 5.13, HBA 7, HBD 5, PSA 135.37, QED 0.21
Compound (SMILES): NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIKey: ULDXWLCXEDXJGE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.48, ALogP 4.24, HBA 5, HBD 2, PSA 89.07, QED 0.47
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/N4CNc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIKey: BNIPBKFCGMYCDD-BQYQJAHWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 560.58, ALogP 5.98, HBA 8, HBD 3, PSA 100, QED 0.26
Compound (SMILES): CCCCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: LAOYLZSSVAMYMV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 348.45, ALogP 4.9, HBA 2, HBD 2, PSA 65.98, QED 0.61
Compound (SMILES): COc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1
InChIKey: CJMJASMABLTYJJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.49, ALogP 5.16, HBA 3, HBD 2, PSA 75.21, QED 0.42
Compound (SMILES): COc1ccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)cc1
InChIKey: CXKIPYCVARNYCW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 412.49, ALogP 5.16, HBA 3, HBD 2, PSA 75.21, QED 0.42
Compound (SMILES): N#Cc1ccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)cc1
InChIKey: WAHWONDMCIYHBM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.47, ALogP 5.02, HBA 3, HBD 2, PSA 89.77, QED 0.45
Compound (SMILES): CNC1CN(c2nc(N)nc3c2CCCC32CCCC2)C1
InChIKey: FNLKLDDVROBECF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]-histamine from rat histamine H4 receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 287.41, ALogP 1.61, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): Nc1nc(N2CC[C@@H](N)C2)c2c(n1)C1(CCCC1)CCC2
InChIKey: VYKIJFGQXTUGSK-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 287.41, ALogP 1.74, HBA 5, HBD 2, PSA 81.06, QED 0.82
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2F)CC1
InChIKey: NXJUHCGSLXWNDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 429.97, ALogP 5.23, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C(C1CCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: NSTSWSVXSSYQCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.35, ALogP 5.03, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(C1CCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: YJWNGKRHJQYLRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 417.38, ALogP 5.42, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): O=C(C1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: ZUPVKGBBKNFLPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 431.41, ALogP 5.81, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): COc1ccccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: WQOILTGKQWQNPZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.29, ALogP 1.04, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: VNMYCPDLSFADGH-GAKCOCLISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells stably co-transfected with mutant APP(swAPP751) assessed as Amyloid beta 1-40 level after 24 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 814.02, ALogP 4.73, HBA 8, HBD 5, PSA 183.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: SQCCLROLILAOBD-MLLWAOEYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells stably co-transfected with mutant APP(swAPP751) assessed as Amyloid beta 1-40 level after 24 hrs by ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 850, ALogP 5.01, HBA 8, HBD 5, PSA 183.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: YSJJYNYCVZLWDI-UEYNGWECSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells stably co-transfected with mutant APP(swAPP751) assessed as Amyloid beta 1-40 level after 24 hrs by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 835.97, ALogP 4.87, HBA 8, HBD 5, PSA 183.24, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: YSJJYNYCVZLWDI-DEMBXUMDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells stably co-transfected with mutant APP(swAPP751) assessed as Amyloid beta 1-40 level after 24 hrs by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 835.97, ALogP 4.87, HBA 8, HBD 5, PSA 183.24, QED 0.09
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: KYROHQXGJFYIGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 483.48, ALogP 6.44, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): O=C(N1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: BHUFAMDEGOUAKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.4, ALogP 5.31, HBA 2, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): O=C(N1CCOCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: YUNYXRWJEBHDLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.37, ALogP 4.15, HBA 3, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): CCCCNC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: KBCABXWNLQBGLN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 420.38, ALogP 5.21, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): CN1C(=O)C(=CNNc2ccccc2)C(=O)N(C)C1=O
InChIKey: LGZXDAOKXJNCFK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.28, ALogP 0.54, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): O=C(NN1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: BZQDATRLDWHLND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 447.41, ALogP 4.81, HBA 3, HBD 1, PSA 38.82, QED 0.73
Compound (SMILES): S=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: UGNOTGWYFPEUMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 462.49, ALogP 5.91, HBA 2, HBD 1, PSA 18.51, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2cccc(Cl)c2)c2ccc(Cl)cc2Cl)CC1
InChIKey: IUMLKAWPFRUDQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 480.87, ALogP 6.4, HBA 2, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(F)cc3)nn2)c1)NO
InChIKey: DRTWRJGYTAOGGP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 425.46, ALogP 3.86, HBA 6, HBD 3, PSA 109.14, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(I)cc3)nn2)c1)NO
InChIKey: OEDQYVKPPIYBLX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 533.37, ALogP 4.32, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1)NO
InChIKey: KQEPMGXFJLJMIS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 475.47, ALogP 4.74, HBA 6, HBD 3, PSA 109.14, QED 0.22
Compound (SMILES): Cc1ccc(C(c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: LRFGNVCBHZJPNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 460.45, ALogP 6.05, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): Cc1ccc(C(c2ccc(Cl)cc2Cl)N2CCN(C(=O)NN3CCCCC3)CC2)cc1
InChIKey: SYVLQVMWFLSCFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.44, ALogP 5.12, HBA 3, HBD 1, PSA 38.82, QED 0.69
Compound (SMILES): COc1ccc(C(c2ccc(Cl)cc2Cl)N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: FGRPTQBNAUZPGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 476.45, ALogP 5.75, HBA 3, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Oc3ccccc3)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: VZQAFGHBPVDJEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 538.52, ALogP 7.54, HBA 3, HBD 1, PSA 44.81, QED 0.35
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(F)cc(F)c3)nn2)c1)NO
InChIKey: NURIFHRHUHZHLY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 443.45, ALogP 4, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(O)cc3)nn2)c1)NO
InChIKey: MYIMBLLPXYHLHY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 437.5, ALogP 3.48, HBA 7, HBD 4, PSA 129.37, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(CO)cc(CO)c3)nn2)c1)NO
InChIKey: DAFYMIICLGKZQP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 467.53, ALogP 2.7, HBA 8, HBD 5, PSA 149.6, QED 0.16
Compound (SMILES): COc1cc(-n2cc(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)nn2)ccc1F
InChIKey: MAMVMWHNRXWFPT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.49, ALogP 3.87, HBA 7, HBD 3, PSA 118.37, QED 0.23
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: FPWJYPHBDVQSKR-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 318.42, ALogP 4.08, HBA 4, HBD 0, PSA 33.95, QED 0.56
Compound (SMILES): C[C@@H](CC1=NC2C(C=NN2c2ccccc2Cl)C(=O)N1)C(F)(F)F
InChIKey: JPHHGFNKNXDZSD-BVDKZHGWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A Y424A mutant expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 358.75, ALogP 3.2, HBA 4, HBD 1, PSA 57.06, QED 0.9
Compound (SMILES): C[C@H](CC1=NC2C(C=NN2c2ccccc2Cl)C(=O)N1)C(F)(F)F
InChIKey: JPHHGFNKNXDZSD-BGQFSCJGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A Y424A mutant expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.75, ALogP 3.2, HBA 4, HBD 1, PSA 57.06, QED 0.9
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VJTWDKLJCDHHRX-FQJRYBMTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils assessed as product formation by cell-intact assay relative to control in presence of 20 uM A23187/AA ionophore
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: KTCTVGKANNGXFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.42, ALogP 6.76, HBA 2, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(F)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: AVYPGVSZDDYIPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells coexpressing Galpha15/16 assessed as inhibition of CP-55940-induced Ca2+ release after 10 mins by micro plate reader
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 464.41, ALogP 5.88, HBA 2, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(C3CCCCC3)nn2)c1)NO
InChIKey: XPQULOSXGAVNNQ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 413.52, ALogP 4.23, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): Nc1ccc(-n2cc(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)nn2)cc1
InChIKey: ZRAKMWBAXYBNOF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 422.49, ALogP 3.3, HBA 7, HBD 4, PSA 135.16, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1)NO
InChIKey: NEKUMOHJPUSVPP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-n2cc(C3CCCCC3)nn2)c1)NO
InChIKey: SGTCWQOXXQUYHN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 413.52, ALogP 4.1, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: UVJBPMCZKOGSIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.62, ALogP 1.98, HBA 9, HBD 1, PSA 99.1, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccnc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: XHYCVVZBZFPLDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.61, ALogP 1.67, HBA 9, HBD 0, PSA 91.76, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccncc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: MTCQVCCBRHUPNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 474.61, ALogP 1.67, HBA 9, HBD 0, PSA 91.76, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1
InChIKey: OWCOYDWONSDUKN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.59, ALogP 5.43, HBA 6, HBD 3, PSA 114.93, QED 0.19
Compound (SMILES): N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: NIKUFUKVJGORCK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 434.41, ALogP -0.15, HBA 8, HBD 5, PSA 170.94, QED 0.15
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: IDCKXHIGLKQWMM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 423.42, ALogP 0.29, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: UTNWCQOGZIRULH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.65, ALogP 1.76, HBA 9, HBD 1, PSA 99.1, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(N)cc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: XIQSDGCEEMBYPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 488.64, ALogP 1.85, HBA 9, HBD 1, PSA 104.89, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: JEHTXQHLTKVUGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.63, ALogP 1.25, HBA 10, HBD 1, PSA 117.78, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: DKVYWIZHXFHHNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 490.62, ALogP 0.64, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: LEXMMFPAPDGYGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 372.45, ALogP 1.79, HBA 9, HBD 2, PSA 110.28, QED 0.72
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(C)(=O)=O)CC3)cc2n1
InChIKey: XAZDYPNMXGDMSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 504.64, ALogP 0.95, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C(C)(C)O)cc2n1
InChIKey: SFWTVVNNVHWDEE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.48, ALogP 2.1, HBA 9, HBD 2, PSA 110.28, QED 0.7
Compound (SMILES): N=C(N)NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIKey: VZFNTNJRDFGPHL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 443.84, ALogP 0.63, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OWFHDXINKUZAPM-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc([C@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: KOJRQQVBJKHPBA-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 457.57, ALogP 5.94, HBA 5, HBD 1, PSA 51.16, QED 0.48
Compound (SMILES): CCN(CC)CCOc1ccc([C@@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: KOJRQQVBJKHPBA-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 457.57, ALogP 5.94, HBA 5, HBD 1, PSA 51.16, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2ccccc21
InChIKey: XGBCSOIWOMCTLG-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1
InChIKey: VQQSDPZPWPCNKN-CXUHLZMHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 294.76, ALogP 2.74, HBA 3, HBD 1, PSA 72.52, QED 0.88
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2ccccc21
InChIKey: XGBCSOIWOMCTLG-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21
InChIKey: UHHJAEWQYDXZDY-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21
InChIKey: UHHJAEWQYDXZDY-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): CCN(CC)CCOc1ccc([C@H]2Oc3cc(F)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: FEVNXNWGPTZNEC-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 475.56, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): CCN(CC)CCOc1ccc([C@@H]2Oc3cc(F)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: FEVNXNWGPTZNEC-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 475.56, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2cc(F)ccc21
InChIKey: KLRGEDJTDSUZSF-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 501.6, ALogP 6.61, HBA 5, HBD 1, PSA 51.16, QED 0.43
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2cc(F)ccc21
InChIKey: KLRGEDJTDSUZSF-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 501.6, ALogP 6.61, HBA 5, HBD 1, PSA 51.16, QED 0.43
Compound (SMILES): CN(C)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccccc2OCC3)cc1
InChIKey: WPJLHHRTPCVRPU-HHHXNRCGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccccc2OCC3)cc1
InChIKey: WPJLHHRTPCVRPU-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: YVAJBGGOMIUCAI-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: IRZRURKICLRQNH-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: IRZRURKICLRQNH-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21
InChIKey: BHYFKQDXXVAJEL-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21
InChIKey: BHYFKQDXXVAJEL-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: MEGWHNJGIHFDSO-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: MEGWHNJGIHFDSO-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(OC)ccc21
InChIKey: IFCSDJGUXGRSFR-JGCGQSQUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.63, ALogP 6.4, HBA 6, HBD 0, PSA 49.39, QED 0.36
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(OC)ccc21
InChIKey: IFCSDJGUXGRSFR-YTTGMZPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.63, ALogP 6.4, HBA 6, HBD 0, PSA 49.39, QED 0.36
Compound (SMILES): C=CCC(=C)/C=C/[C@@](C)(O)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCOS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)[C@H]5O[C@H]4C[C@@]3(C)O[C@H]2CC1=C.[Na+].[Na+]
InChIKey: PIVLKIITAUMIHS-HFSSXRNFSA-L
Target: Ras-related protein Rap-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62834
Assay: Binding affinity to RAP1A in human RBC membrane by surface plasmon resonance analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1127.37
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1cccc(OCCN3CCSCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: IYLBPELTTFJGJQ-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: YVAJBGGOMIUCAI-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OFYZVZJXVRFMIW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C1=C2CCCOc2cc(O)ccc21
InChIKey: OIQSBYJZYXZTOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)=NCC2
InChIKey: WGTCMJBJRPKENJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.33, ALogP 3.1, HBA 3, HBD 0, PSA 30.82, QED 0.86
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OFYZVZJXVRFMIW-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OFYZVZJXVRFMIW-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): CN(C)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: RBBNVYUJSNUMKA-HHHXNRCGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 445.52, ALogP 4.87, HBA 6, HBD 2, PSA 71.39, QED 0.58
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: RBBNVYUJSNUMKA-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 445.52, ALogP 4.87, HBA 6, HBD 2, PSA 71.39, QED 0.58
Compound (SMILES): CC(C)N(CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1)C(C)C
InChIKey: IBWJCHNKSFDWMJ-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 501.62, ALogP 6.42, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): CC(C)N(CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1)C(C)C
InChIKey: IBWJCHNKSFDWMJ-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 501.62, ALogP 6.42, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): COc1cc2c(cc1Cl)C(c1ccc(Cl)c(Cl)c1)=NCC2
InChIKey: QLDFAHVPALXKAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal histidine-tagged human full length JNK1-alpha-1 by radiometric filter binding assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 340.64, ALogP 5.05, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: BPBTXNNZEZVAIO-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: BPBTXNNZEZVAIO-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OKLGGBGAMNAZTC-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.55, ALogP 5.4, HBA 6, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OKLGGBGAMNAZTC-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17-beta-estradiol-induced alkaline phosphatase activity after 3 days by chemiluminescence assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 471.55, ALogP 5.4, HBA 6, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(Cl)c1)=NCC2
InChIKey: FRZUSJCWOONEQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal histidine-tagged human full length JNK1-alpha-1 by radiometric filter binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.19, ALogP 4.4, HBA 2, HBD 0, PSA 21.59, QED 0.81