lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(C2=C(c3cccc(C[C@H](O)CO)c3)C(=O)NC2=O)c2ccccc21
InChIKey: IVLXFYOVQYKSNO-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 376.41, ALogP 1.64, HBA 5, HBD 3, PSA 91.56, QED 0.59
Compound (SMILES): Cn1cc(C2=C(c3cccc(CC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: FDQANGQNSNERFS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 394.4, ALogP 1.78, HBA 5, HBD 3, PSA 91.56, QED 0.58
Compound (SMILES): Cn1cc(C2=C(c3cccc(NCCCO)c3)C(=O)NC2=O)c2ccccc21
InChIKey: PHIYRFJMMCWKIZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 375.43, ALogP 2.54, HBA 5, HBD 3, PSA 83.36, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: RPGZQOOZHIEPJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31152
Assay: Inhibition of ERK4
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.42, ALogP 1.65, HBA 6, HBD 4, PSA 103.59, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21
InChIKey: ZFJJSMUJXGVEEW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 425.87, ALogP 2.16, HBA 6, HBD 4, PSA 103.59, QED 0.45
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(F)cc2)c2cc(Cl)ccc23)cc1
InChIKey: XJQUMMYPVUXKCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.94, ALogP 5.21, HBA 7, HBD 1, PSA 89.25, QED 0.37
Compound (SMILES): CCOc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(CC)cc4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: IUBVOUDMCXSECK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508, ALogP 5.47, HBA 8, HBD 1, PSA 98.48, QED 0.31
Compound (SMILES): Cc1ccc(N2CCN(c3nc4c(S(=O)(=O)c5ccc(C)c(C)c5)nnn4c4ccccc34)CC2)c(C)c1
InChIKey: CXXDUBCKKUSFCC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 526.67, ALogP 4.67, HBA 8, HBD 0, PSA 83.7, QED 0.34
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(OC)cc1
InChIKey: DOFLREFDMJXDCA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 446.6, ALogP 4.24, HBA 5, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): CCc1ccc(CC[C@H]2c3c(C)nn(CC)c3CCN2[C@@H](C(=O)NC)c2ccccc2)cc1
InChIKey: PPAKYKQRBNRNGC-RPLLCQBOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.62, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): CCc1ccc(CC[C@@H]2c3c(C)nn(CC)c3CCN2[C@@H](C(=O)NC)c2ccccc2)cc1
InChIKey: PPAKYKQRBNRNGC-SHQCIBLASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 444.62, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(C)C)cc1
InChIKey: IGOJZIQKSMEGBM-LBNVMWSVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.65, ALogP 5.35, HBA 4, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): CN1C(C(=O)Nc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)=C(O)c2ccccc2S1(=O)=O
InChIKey: UHJZWGNEOLBDMK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 475.35, ALogP 5.16, HBA 4, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1NS(=O)(=O)c2ccccc2C1O
InChIKey: NIXRJYAVIHNUGH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.34, ALogP 3.99, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1C(=O)O)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: DETCJXKUURQYRY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 in IL1-beta treated human FF cells assessed as blockade of PGH2 to PGE2 conversion after 50 mins by ELISA
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 479.34, ALogP 4.28, HBA 4, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C
InChIKey: DUUOOYKRZBNLGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 458.65, ALogP 4.95, HBA 4, HBD 1, PSA 40.51, QED 0.49
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: UQAWWWMXEVRWIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 486.7, ALogP 5.82, HBA 4, HBD 1, PSA 40.51, QED 0.37
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]nc(C4CC4)c3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: VSDYUWIOYNTKSO-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.51, ALogP 4.96, HBA 6, HBD 3, PSA 92.51, QED 0.36
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)s1)Cc1cccc(C(F)(F)F)c1
InChIKey: ZQQBIGSVNNCTCR-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.55, ALogP 5.75, HBA 6, HBD 3, PSA 92.51, QED 0.27
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(F)cc1
InChIKey: DXIAHMIZSNQSST-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 368.44, ALogP 3.2, HBA 6, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VXVYAAXIGIEBPP-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 3495 nM (pChEMBL 5.460000038146973)
Descriptors: MW 460, ALogP 3.45, HBA 3, HBD 1, PSA 77.37, QED 0.56
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: HSEYCWKXEQJOKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.41, ALogP 5.31, HBA 4, HBD 1, PSA 74.13, QED 0.39
Compound (SMILES): Oc1ccc(Nc2nc(-c3cccc(O)c3)cs2)cc1
InChIKey: TZAQHYDQIUBTMD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP in human HeLa cells assessed as stabilization of ubiquitin-tagged luciferase after 24 hrs by reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.34, ALogP 3.96, HBA 5, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3nnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: XWGKGOGQMKSECF-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 429.47, ALogP 4.75, HBA 6, HBD 2, PSA 76.72, QED 0.46
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3cn[nH]c3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: SXMJEDMPDDTFKV-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.46, ALogP 4.69, HBA 5, HBD 3, PSA 79.62, QED 0.43
Compound (SMILES): Cn1nc(N)c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21
InChIKey: HUZSZGBYKRTSEZ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 446.5, ALogP 4.28, HBA 7, HBD 3, PSA 94.78, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Br)c(-c2ccco2)n1)C1CC1
InChIKey: VBLOVSRAUWMBNG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 307.15, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): N#Cc1ccc(NC(=O)C2CC2)nc1-c1ccco1
InChIKey: RWRIELQWXMXMNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 253.26, ALogP 2.56, HBA 4, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2Cl)c(-c2ccco2)n1)C1CC1
InChIKey: NAEQLYJGLPELMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 339.78, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2F)c(-c2ccco2)n1)C1CC1
InChIKey: MZFJZVHTYGETAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 323.33, ALogP 3.89, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=c1[nH]c2cc(-c3ccncn3)c(-c3ccco3)nc2[nH]1
InChIKey: MKVQVZUHJKLKRR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 279.26, ALogP 1.97, HBA 5, HBD 2, PSA 100.46, QED 0.58
Compound (SMILES): Cn1c(=O)[nH]c2nc(-c3ccco3)c(-c3ccncn3)cc21
InChIKey: OWBPIGOKYQPEBA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 2126 nM (pChEMBL 5.670000076293945)
Descriptors: MW 293.29, ALogP 1.98, HBA 6, HBD 1, PSA 89.6, QED 0.61
Compound (SMILES): Nc1n[nH]c2nc(-c3ccco3)c(-c3ccncn3)cc12
InChIKey: CUIYZPCLAYEKMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 278.28, ALogP 2.26, HBA 6, HBD 2, PSA 106.51, QED 0.58
Compound (SMILES): c1coc(-c2nc3[nH]ncc3cc2-c2ccncn2)c1
InChIKey: FUZVDFCUPYVIEA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 263.26, ALogP 2.67, HBA 5, HBD 1, PSA 80.49, QED 0.6
Compound (SMILES): c1coc(-c2nc3[nH]cnc3cc2-c2ccncn2)c1
InChIKey: NDRMSISLKTZBKD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 3605 nM (pChEMBL 5.440000057220459)
Descriptors: MW 263.26, ALogP 2.67, HBA 5, HBD 1, PSA 80.49, QED 0.6
Compound (SMILES): O=c1[nH][nH]c2nc(-c3ccco3)c(-c3ccncn3)cc12
InChIKey: ODIWALRZUVNYHC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 279.26, ALogP 1.97, HBA 5, HBD 2, PSA 100.46, QED 0.58
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCC(C)C)c2cc(Cl)ccc23)cc1
InChIKey: PYTXFDODVPXFMA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.99, ALogP 4.78, HBA 7, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(C(C)C)cc1
InChIKey: IGOJZIQKSMEGBM-LEAFIULHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 458.65, ALogP 5.35, HBA 4, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccccc1F
InChIKey: DWHCERFYSXMJLW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.56, ALogP 4.37, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1cccc(F)c1
InChIKey: PPYIFDYCZNADPT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.56, ALogP 4.37, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1cccc(C(F)(F)F)c1
InChIKey: UXNWFCOQEYDTIR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.57, ALogP 5.25, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): c1cc2c(cc1OCCCOc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ITYQNXWROCRMOE-GZALVWPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 663, ALogP 9.25, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): OC(COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GBDVIJNHGDQTDH-GZALVWPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 679, ALogP 8.22, HBA 5, HBD 1, PSA 45.17, QED 0.27
Compound (SMILES): OC(COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)CC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RYBAJAIGSDZRBS-QGYKDISYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 723.06, ALogP 7.97, HBA 6, HBD 2, PSA 65.4, QED 0.23
Compound (SMILES): OC(CCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JLNADPKEMQECCB-VJEXPMICSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 737.08, ALogP 8.36, HBA 6, HBD 2, PSA 65.4, QED 0.22
Compound (SMILES): OC(CCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: YJWSCLQCWUESQL-ONFRJSAOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 751.11, ALogP 8.75, HBA 6, HBD 2, PSA 65.4, QED 0.2
Compound (SMILES): OC(CCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QQXXAIPSNQQGSI-BLXGRSIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 765.14, ALogP 9.14, HBA 6, HBD 2, PSA 65.4, QED 0.18
Compound (SMILES): OC(CCCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFHGWDZWXNZOEY-OCHHMNNESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 779.16, ALogP 9.53, HBA 6, HBD 2, PSA 65.4, QED 0.17
Compound (SMILES): OC(CCCCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NXQBPUVODYUXFB-GSKBJRCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 793.19, ALogP 9.92, HBA 6, HBD 2, PSA 65.4, QED 0.16
Compound (SMILES): OC(COc1ccc(Cc2ccc(OCC(O)COc3ccc4c(c3)[C@@]35CCCC[C@H]3[C@@H](C4)N(CC3CCC3)CC5)cc2)cc1)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: TZBDDSRWBJJAJP-QUIJCKESSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 935.3, ALogP 10.63, HBA 8, HBD 2, PSA 83.86, QED 0.1
Compound (SMILES): c1cc2c(cc1OCC1CO1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: PMNBTFVHLLDMLE-HTNHDZMCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 367.53, ALogP 4.32, HBA 3, HBD 0, PSA 25, QED 0.72
Compound (SMILES): CCCCCCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: WVVBOYLUIZSAQG-CJVMWZLWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 467.74, ALogP 7.04, HBA 3, HBD 1, PSA 32.7, QED 0.33
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: KOHHGIMNTRTWRH-KBPBESRZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 308.45, ALogP 2.06, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(CC(C)(C)C)cc1
InChIKey: HDJSSAZLTKENCZ-GJZGRUSLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 322.47, ALogP 2.35, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1
InChIKey: TVGQSYBMRLWAMG-STQMWFEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 280.39, ALogP 1.33, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1
InChIKey: KQKXWNRNBSAKHP-QWRGUYRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 8.88 nM (pChEMBL 8.050000190734863)
Descriptors: MW 282.37, ALogP 0.77, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): CC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIKey: LKISIMKAWPWFFM-OFVILXPXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 hrs by fluorescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 477.59, ALogP 8.34, HBA 2, HBD 1, PSA 33.12, QED 0.45
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIKey: BHKIPHICFOJGLD-HOFKKMOUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 hrs by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.62, ALogP 8.87, HBA 2, HBD 1, PSA 33.12, QED 0.42
Compound (SMILES): CC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIKey: XGXMFUZTDKYBKZ-NVQXNPDNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 hrs by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.6, ALogP 8.48, HBA 2, HBD 1, PSA 33.12, QED 0.44
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(Cl)cc1
InChIKey: NHCKWRFRGQYSQI-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 384.9, ALogP 3.72, HBA 6, HBD 3, PSA 92.51, QED 0.47
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: BRTIFMBVAUCZIX-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.45, ALogP 4.08, HBA 6, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(Cl)cc1Cl
InChIKey: QGBOALFDSLDKNK-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.34, ALogP 4.37, HBA 6, HBD 3, PSA 92.51, QED 0.43
Compound (SMILES): Cc1cc2cc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)ccc2cn1
InChIKey: JITNHYKCFBSHCI-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.5, ALogP 5.06, HBA 6, HBD 2, PSA 76.72, QED 0.44
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(F)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: RVRXQJOOVUCQBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 470.96, ALogP 4.79, HBA 4, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): CN/C(=N\S(=O)(=O)c1cccc(Cl)c1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIKey: KCZIVOBEHQRPAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521.86, ALogP 5.96, HBA 4, HBD 1, PSA 74.13, QED 0.33
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIKey: FDQSRUQYDHFPRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 521.86, ALogP 5.96, HBA 4, HBD 1, PSA 74.13, QED 0.33
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIKey: KFUBUHJCBKCTEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 555.41, ALogP 6.33, HBA 4, HBD 1, PSA 74.13, QED 0.3
Compound (SMILES): Cc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1
InChIKey: KMCBWIWQRATTJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 282.37, ALogP 4.57, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: GBAUSGFNQZAZEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.23, ALogP 5.57, HBA 4, HBD 2, PSA 45.15, QED 0.61
Compound (SMILES): Nc1noc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
InChIKey: VWWGPEDOUGDOMJ-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 433.46, ALogP 4.53, HBA 7, HBD 3, PSA 102.99, QED 0.41
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: JEJKZRXWJBUNLT-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human U87MG cells assessed as PRAS40 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 417.46, ALogP 4.69, HBA 5, HBD 3, PSA 79.62, QED 0.43
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3nnn(N)c3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: GIDICEDQVLRALE-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 433.46, ALogP 3.27, HBA 8, HBD 3, PSA 107.67, QED 0.4
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: XPPKIHZJFAAJLB-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 432.47, ALogP 4.31, HBA 5, HBD 3, PSA 80.04, QED 0.54
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CC3)ccc2-c2ccncc2)o1
InChIKey: RVEDTGRGNVIZKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 319.36, ALogP 4.06, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2nccs2)n1)C1CC1
InChIKey: FJWNSNLNBIUZDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.39, ALogP 3.62, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cncs2)n1)C1CC1
InChIKey: RBIFOILYUCIGQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 322.39, ALogP 3.62, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ncco2)n1)C1CC1
InChIKey: PFPDRUASIFTMIX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 1359 nM (pChEMBL 5.869999885559082)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): c1coc(-c2nc3[nH]ccc3cc2-c2ccncn2)c1
InChIKey: SDUHCRWJXFZMQH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 262.27, ALogP 3.28, HBA 4, HBD 1, PSA 67.6, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)c2cc(-c3ccncn3)c(-c3ccco3)nc2[nH]1
InChIKey: VYTAHRSDFGGCON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 1727 nM (pChEMBL 5.760000228881836)
Descriptors: MW 307.27, ALogP 1.33, HBA 6, HBD 2, PSA 117.53, QED 0.58
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCNC(C)=O)c2cc(Cl)ccc23)cc1
InChIKey: VNZLWXPLJZJTNU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.96, ALogP 2.87, HBA 8, HBD 2, PSA 118.35, QED 0.4
Compound (SMILES): COCCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: GAXILAKHCIFTTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.96, ALogP 3.83, HBA 8, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCCCN2CCCCC2)cc1
InChIKey: IWHWCNPQWQHGCP-SSZFMOIBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha LBD expressed in african green monkey COS7 cells coexpressing GAL4 by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.52, ALogP 3.43, HBA 5, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1
InChIKey: VDTFQQQTVJPZLY-WIOPSUGQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.57, ALogP 5.25, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(Cl)cc1
InChIKey: ULALCBUGNVGAOF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.01, ALogP 4.88, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2COc1ccc(C)cc1
InChIKey: AEGZZSHIIWIBBQ-UKILVPOCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.57, ALogP 3.99, HBA 5, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2Cc1ccc(C(F)(F)F)cc1
InChIKey: WOGUJLBOIUDAQB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.54, ALogP 4.86, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): CCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FLQSDEIPWQAKKS-GKFGNYHGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465.72, ALogP 7.59, HBA 3, HBD 0, PSA 29.54, QED 0.19
Compound (SMILES): CCCCCCCCCCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NMBRVQFJGSDIBO-FAOMPSFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.74, ALogP 8.06, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): OC(COc1ccccc1)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IUABQYRNMVGELB-ZIJLIUGDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.65, ALogP 5.36, HBA 4, HBD 1, PSA 41.93, QED 0.57
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OVQOCEREIVFSCG-QWRGUYRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.78, ALogP 1.42, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SRPZEFNNDSQZCP-HOTGVXAUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 394.54, ALogP 3.37, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3)cc1
InChIKey: NLRPQPISQZRZTP-STQMWFEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 294.42, ALogP 1.72, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CC3CCC2C3)cc1
InChIKey: BXRHLCBIHHQPHK-CVVYKNHESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 388.58, ALogP 3.62, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O[C@H]1CC2(CCC2)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c21
InChIKey: KVTOMNNOROBXFX-CUBQBAPOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 hrs by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.64, ALogP 9.01, HBA 2, HBD 1, PSA 33.12, QED 0.41
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c(Cc3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIKey: BBGDZXUCEYOTHB-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 hrs by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.63, ALogP 8.4, HBA 2, HBD 1, PSA 33.12, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: APHXKHUFVKITGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 4.43, HBA 2, HBD 1, PSA 56.41, QED 0.54
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)c1
InChIKey: YNLYAYGRKYOTBJ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@H](C)C3)cc2)c1
InChIKey: YNLYAYGRKYOTBJ-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: NOVHFEZWIDENIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 460, ALogP 4, HBA 4, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)CC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: UNTFMKWQIPWJAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.99, ALogP 3.94, HBA 4, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: RKNXIUHKWMPMBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 528, ALogP 4.78, HBA 4, HBD 1, PSA 77.37, QED 0.45
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: WTOBUMBRLRSCSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 495.98, ALogP 4.24, HBA 4, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3[nH]c(=O)oc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: NIKDKNHGEBMTNT-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 434.44, ALogP 4.25, HBA 6, HBD 3, PSA 96.94, QED 0.42
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3[nH]c(=O)sc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: ACASJCMNZMOGPH-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 450.51, ALogP 4.71, HBA 6, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): Cn1c(=O)[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21
InChIKey: FLAQHSSOAXIOIA-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 447.49, ALogP 3.99, HBA 6, HBD 3, PSA 88.73, QED 0.42
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3c(c2)CCC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: JDMVDVWEHDEPEM-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 446.5, ALogP 4.7, HBA 5, HBD 3, PSA 80.04, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cnco2)n1)C1CC1
InChIKey: FKVPNOVTCOJFFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cocn2)n1)C1CC1
InChIKey: HNWYHFGFPGBRAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 1373 nM (pChEMBL 5.860000133514404)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8