lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: USJFDADYVUDVAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Ability to displace [3H]SR-141,716A radioligand from cannabinoid receptor 1 in rat cerebellar membrane
Measurement: Ki = 855.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 408.76, ALogP 7.02, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: KRKKFOHLNPZSHV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.59, ALogP 5.72, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: JMBYBVLCYODBJQ-HFMPRLQTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]naltrindole radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.53, ALogP 4, HBA 4, HBD 0, PSA 45.92, QED 0.78
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN
InChIKey: GJJFMKBJSRMPLA-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ODNHKHPVBCLBAE-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 826.95, ALogP 3.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for the inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane(CCK-B)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1143.29
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4cc(CC(=O)O)c5ccccc54)cc3)CC2)ccc1O
InChIKey: QUXVAAUXWISJKB-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity of compound against Beta-2 adrenergic receptor was determined
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 656.78, ALogP 3.06, HBA 9, HBD 5, PSA 178.27, QED 0.14
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: KGQWKZWULKLXAQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to human estrogen receptor alpha
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.58, ALogP 5.19, HBA 4, HBD 1, PSA 35.94, QED 0.59
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at cloned human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 10.73 nM (pChEMBL 7.96999979019165)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYJXAMPRIJGYPS-UAABGXCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]-p-DPDPE human cloned receptors.
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1cc(OC[C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cc(F)ccc4F)cc3)CC2)ccc1O
InChIKey: BHZXRWNFNZHPOG-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was tested for the antagonistic activity against Beta-2 adrenergic receptor
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 697.78, ALogP 2.79, HBA 9, HBD 6, PSA 186.4, QED 0.14
Compound (SMILES): CCN1c2ncc(COc3cccc(OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: HCXYAWFMXOIQEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 424.89, ALogP 4.47, HBA 6, HBD 0, PSA 67.79, QED 0.56
Compound (SMILES): Cc1ccc2ccccc2c1OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: PKCZPKXBVIXOLU-JOHXPNBHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 428.49, ALogP 1.81, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): N=C(N)c1ccc(OCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: WQLMTEDWPLOZEM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 428.5, ALogP 3.65, HBA 5, HBD 5, PSA 146.88, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1c(Cl)cc(Cl)c2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NCLFPGSWIDLTSV-ASCMOBCVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 483.35, ALogP 2.81, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(Cl)c2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: QLHHECDAKBHQND-ASCMOBCVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.9, ALogP 2.15, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12
InChIKey: XXQCRRRNRLLOKC-UYHNVOLQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 444.48, ALogP 1.51, HBA 7, HBD 3, PSA 123.19, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)CCSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NERMQYMDDXNPRD-GVLQVIKUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 444.55, ALogP 2.6, HBA 6, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: AEXPADQHSRNWGZ-ZLTNKZLJSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 454.52, ALogP 1.94, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1Cc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YMYGKHWZVMKILN-QGGGIAGFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 454.52, ALogP 1.94, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LHQCOKQWWLEOQS-ZRENRBBTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: HRVAWGMMOAKYTG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 456.55, ALogP 4.43, HBA 5, HBD 5, PSA 146.88, QED 0.13
Compound (SMILES): O=C1/C(=C\c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WXOUFNFMPVMGFZ-XEGDMQTMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.52, ALogP 3.22, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): N=C(N)c1ccc(OCCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: PIEICFYJERYGJK-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.52, ALogP 4.04, HBA 5, HBD 5, PSA 146.88, QED 0.14
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: KQVCYNWOQKXISA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 326.48, ALogP 4.15, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: NZLNOHAQQIEZHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity against PPAR delta
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 649.55, ALogP 8.19, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc(-c2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LAWFAGGDPUZLKP-ZRENRBBTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1-c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: RVUPUUXSFOLOAS-QHEXFSSWSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(CC2CCCCCCC2)CC1
InChIKey: QAWBKQCFIWTTBQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding NOP receptor in cell membranes
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.51, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JDGCYXDEIIJQIN-QPKCZYJBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 0.35, HBA 6, HBD 3, PSA 113.96, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: GXENQLUSOCKXDN-TXIPYEPDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 594.71, ALogP 3.56, HBA 7, HBD 3, PSA 143.14, QED 0.32
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: SWFLTQBMIJVLEP-YIYRCGFGSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 0.74, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NPETVIGHYFRZJN-KJMDXERQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.49, ALogP 1.23, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2c1CCCC2)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: USVMISOISDWWBE-ASCMOBCVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 418.49, ALogP 1.23, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 329.21, ALogP -0.82, HBA 10, HBD 3, PSA 154.84, QED 0.57
Compound (SMILES): CCN1c2ncc(CCc3ccnc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CCJJPOCNADHZMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.89, ALogP 3.64, HBA 6, HBD 1, PSA 88.24, QED 0.66
Compound (SMILES): CC(c1ccc(C2CCCCC2)cc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: KVNPCTLYRRUZDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 5.85, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1C1CCCC1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ZUMYWWOOYMHLPE-JOHXPNBHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 432.52, ALogP 2, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BFPUIOQNJUXNHM-ZLTNKZLJSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 470.52, ALogP 1.93, HBA 7, HBD 3, PSA 123.19, QED 0.43
Compound (SMILES): CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: XTZOFNNUVVUZHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.91, ALogP 4.25, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CKKSVVDATCYHNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 392.89, ALogP 4.66, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NHIDZXMAMOZUNW-GAUDMLSGSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration of compound required against Caspase-8 compared to acylated dipeptides
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 511.58, ALogP 1.81, HBA 7, HBD 4, PSA 143.06, QED 0.34
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(CC)CC)c(C)c3C[C@H]2C1
InChIKey: LCXJNOQXEGZLDX-UQBPGWFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against Opioid receptor mu 1 using [3H][D-Ala2, MePhe4, Gly-ol5]-enkephalin as radioligand
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 409.57, ALogP 3.89, HBA 3, HBD 2, PSA 59.57, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YVSKXYRRWPMEKU-KJMDXERQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.46, ALogP 1.66, HBA 5, HBD 3, PSA 104.73, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HLWBCBXXQHEMJA-MVWJYJSVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.43, ALogP 1.73, HBA 5, HBD 3, PSA 104.73, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C
InChIKey: SKSZJGAFHISZNB-JZRNZGBLSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration of compound required against Caspase-6 enzyme compared to acylated dipeptides
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.48, ALogP -2.79, HBA 9, HBD 7, PSA 237.53, QED 0.13
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: ULVUURBFDYVMPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.42, ALogP 3.54, HBA 5, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: JISVFSBNJCUDHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 393.88, ALogP 4.06, HBA 5, HBD 0, PSA 62.22, QED 0.63
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX7
Assay: Binding constant for full-length NEK7
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1
InChIKey: GGPZCOONYBPZEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 337.81, ALogP 4.6, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JSXUSWTTXWMCJW-ZRENRBBTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 2.18, HBA 5, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CLKQXEGDLZQTME-JCMFZVGDSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 486.52, ALogP 1.73, HBA 7, HBD 4, PSA 151.26, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)[C@@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CLKQXEGDLZQTME-JIMMVCRISA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.52, ALogP 1.73, HBA 7, HBD 4, PSA 151.26, QED 0.35
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2cccnc21
InChIKey: LZPSTBKXZZSDCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.4, ALogP 3.2, HBA 6, HBD 0, PSA 71.45, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C
InChIKey: INEQQSYFBJJTKI-FQAXKGDYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration of compound required against Caspase-8 compared to acylated dipeptides
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.45, ALogP -3.18, HBA 9, HBD 7, PSA 237.53, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BSVUOPHXZOKMKE-KJMDXERQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: MYFXNPRKKPNIEX-MVWJYJSVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.43, ALogP 1.73, HBA 5, HBD 3, PSA 104.73, QED 0.66
Compound (SMILES): CC(C)CC(NC(=O)CNCC(Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JMCSMHDKXZIFQR-VKTRECPLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 481.59, ALogP 1.88, HBA 6, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): CC(C)C(NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CHSCVUZZIURKPY-LYGRKUJNSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 19590 nM (pChEMBL 4.710000038146973)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(CN3C(C(=O)NO)CCS3(=O)=O)cc2)cc1
InChIKey: RNCWXNOSFWYLTA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.43, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O
InChIKey: CTJZWSVZYAAOKF-DYNVDGSKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration of compound required against Caspase-8 enzyme compared to acylated dipeptides
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.41, ALogP 2.17, HBA 6, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O
InChIKey: XRRXSTWFJPJINX-XVMZJDAESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.38, ALogP 1.78, HBA 6, HBD 2, PSA 101.93, QED 0.73
Compound (SMILES): CC(C)CC(NC(=O)CNc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LDDAWLZYJRJPPR-VIHQBZHPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.51, ALogP 2.17, HBA 7, HBD 4, PSA 125.99, QED 0.4
Compound (SMILES): CC(C)C[C@H](Nc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LAYUGMDWVAZXNL-VORVDWIASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.36, ALogP 1.26, HBA 5, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2cccnc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: MAEZMWCQFNXHGN-CJUKTHODSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UVJNVVPTQWFZMT-ASCMOBCVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration of compound required against Caspase-7 enzyme compared to acylated dipeptides
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: IUZCVUGIDCZCEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transformed rat fibroblast proliferation in anchorage independent assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): CC(C)C(NC(=O)COc1ccc2ccccc2c1C(=O)O)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ASGHIPSJIOETFI-YGXOJQJDSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): CC(C)C(NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LTBPAHIEHDBOIC-ULUNDTCASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.43, ALogP 1.11, HBA 6, HBD 3, PSA 113.96, QED 0.6
Compound (SMILES): COC(=O)C1C2CCC(C2)CC1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: XYCUMHUELFVFMY-VHKWFSQNSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 498.62, ALogP 2.81, HBA 6, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1
InChIKey: LEPBHAAYNPPRRA-WMZHIEFXSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 344.46, ALogP 3.93, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: KYJHBJPEBQLNOM-GVLQVIKUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 412.49, ALogP 2.05, HBA 5, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): CC(C)C(NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: WLZOCGMSLPOOIC-ULUNDTCASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 547.51, ALogP 1.37, HBA 8, HBD 4, PSA 160.13, QED 0.34
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: LGQCVMYAEFTEFN-OAUYIBNBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUCTXSBTSA-N
Target: G_PROTEIN_RECEP_F1_2 domain-containing protein (SINGLE PROTEIN), Macaca mulatta
UniProt: F7HEV7
Assay: Displacement of [3H]naltrindole from DOR in monkey brain cortex membranes
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZTGHZZFXEASVBV-QPTUXGOLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B sialidase (neuraminidase)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 465.55, ALogP 2.33, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: CCHZXKUIBPNVKD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QADGBOQVBUXZKO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
InChIKey: ARSPFAPDBRQSDD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 368.9, ALogP 6.45, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
InChIKey: JRRBUWNHWCKPBW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 413.36, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QILMPCDNRZKKIT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.49, ALogP 5.53, HBA 2, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: GFHBKJYHFOVYOH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 376.54, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CC)C(C)(C)CCC2(C)C
InChIKey: RJKMEUBHGGZRDO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 362.51, ALogP 6.36, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(C)c1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: SWBYVNBRVWWFJT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 378.51, ALogP 6.09, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: PBXZHEOVJMPKDY-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 = 2043 nM (pChEMBL 5.690000057220459)
Descriptors: MW 336.43, ALogP 4.96, HBA 2, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: PTQXTEKSNBVPQJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human MDM assessed as inhibition of acetylated LDL-induced cholesterol ester accumulation after 1 hr by HPLC analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 501.73, ALogP 7.29, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): COc1cc2nccc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: WCVTXEYTMLUPPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R) autophosphorylation in A431 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 359.22, ALogP 4.76, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): NCC1OCCc2c1ccc(O)c2O
InChIKey: JBSRTZUQAXYSQB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Tested for binding affinity against beta-2 adrenergic receptor in bovine lung using [3H]DHA as radioligand
Measurement: Ki = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(O)cc21
InChIKey: UCJKVJLBKOFYNQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 4.67, HBA 3, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): CCCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YOYWDYIPQNDPMQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 5.92, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Cl)cc21
InChIKey: ILTGZDGUCGJVPV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 370.88, ALogP 5.62, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): COc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: DDJVSSMSKVUAQT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 2191 nM (pChEMBL 5.659999847412109)
Descriptors: MW 366.46, ALogP 4.97, HBA 3, HBD 1, PSA 63.6, QED 0.78
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1OC)C(C)(C)CCC2(C)C
InChIKey: QJQLTVVRXSWODR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.49, ALogP 5.8, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(F)cc21
InChIKey: WWPNKNDRIFQGQU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 2246 nM (pChEMBL 5.650000095367432)
Descriptors: MW 354.42, ALogP 5.1, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Br)cc21
InChIKey: OEYIMBQHYPIFJN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.33, ALogP 5.73, HBA 2, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C
InChIKey: VZJFGSRCJCXDSG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1O)C(C)(C)CCC2(C)C
InChIKey: GKRNNOAJHCRGSF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 350.46, ALogP 5.5, HBA 2, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1F)C(C)(C)CCC2(C)C
InChIKey: JZDOYAVNMGSJNE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.45, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: ZQSHUGGLESWJFP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin beta-R in HepG2 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)[C@@H](c2ccccc2)C1
InChIKey: HJWHHQIVUHOBQN-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Affinity towards Dopamine receptor D1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of electrically induced smooth muscle contractions of mouse vas deferens
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: USJFDADYVUDVAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Ability to displace [3H]WIN-55212-2 radioligand from cannabinoid receptor 1 in rat cerebellar membrane
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 408.76, ALogP 7.02, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: JMBYBVLCYODBJQ-HFMPRLQTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 396.53, ALogP 4, HBA 4, HBD 0, PSA 45.92, QED 0.78
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN
InChIKey: GJJFMKBJSRMPLA-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was evaluated for the inhibition of binding of [3H]-PD 140376 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1143.29
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonistic activity at cloned human 5-hydroxytryptamine 2B receptor using [3H]rauwolscine as radioligand
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): O=C1/C(=C\c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WXOUFNFMPVMGFZ-XEGDMQTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.52, ALogP 3.22, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: KQVCYNWOQKXISA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 326.48, ALogP 4.15, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: NZLNOHAQQIEZHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity against PPAR alpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 649.55, ALogP 8.19, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 329.21, ALogP -0.82, HBA 10, HBD 3, PSA 154.84, QED 0.57
Compound (SMILES): CCN1c2ncc(CCc3ccnc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CCJJPOCNADHZMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.89, ALogP 3.64, HBA 6, HBD 1, PSA 88.24, QED 0.66
Compound (SMILES): CC(c1ccc(C2CCCCC2)cc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: KVNPCTLYRRUZDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 5.85, HBA 2, HBD 0, PSA 23.55, QED 0.64