lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: HPVKFMJMYJDNHE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.06, ALogP 7.17, HBA 2, HBD 1, PSA 34.03, QED 0.42
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: YNUCTIKDGMNEIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.09, ALogP 7.42, HBA 2, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: UXOFABYNPQNTAF-OEQAEZTDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 477.09, ALogP 7.66, HBA 2, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@H](C)C3CCCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: RQUJDHMEYAJNQY-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.04, ALogP 7.17, HBA 2, HBD 1, PSA 34.03, QED 0.43
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@@H](C)C3CCCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: RQUJDHMEYAJNQY-NRFANRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 449.04, ALogP 7.17, HBA 2, HBD 1, PSA 34.03, QED 0.43
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NC3CCCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: COBKXVUAUIDLMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.98, ALogP 6.54, HBA 2, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N3CCCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: RZSULJZVDIXTMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 406.96, ALogP 6.1, HBA 2, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: XGCXGZFEDZXWKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 518.49, ALogP 7.09, HBA 3, HBD 0, PSA 28.48, QED 0.28
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NN3CCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: VMAGXTDYDZLRPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.95, ALogP 5.21, HBA 3, HBD 1, PSA 37.27, QED 0.63
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NN3CCCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: HCANBHDXWIUIDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.97, ALogP 5.6, HBA 3, HBD 1, PSA 37.27, QED 0.58
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NN3CCCCCC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: MSMZCNLUFBKVAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436, ALogP 5.99, HBA 3, HBD 1, PSA 37.27, QED 0.53
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)Nc3cccc4ccccc34)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: CFBCITLIPCNBOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 465, ALogP 7.88, HBA 2, HBD 1, PSA 34.03, QED 0.28
Compound (SMILES): Cc1ccc(Cn2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: DCFVTADSSVUZAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.51, ALogP 7.45, HBA 3, HBD 0, PSA 11.41, QED 0.27
Compound (SMILES): Cc1ccc(Cn2cc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: VVUWIOCZJUFILS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 538.95, ALogP 8.1, HBA 3, HBD 0, PSA 11.41, QED 0.25
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N[C@@H]3C(C)(C)C4CC[C@@]3(C)C4)c3c2-c2ccc(Cl)c(C)c2C3)cc1
InChIKey: YSFWVUDJACXIRG-VEBGKWJASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.09, ALogP 7.32, HBA 2, HBD 1, PSA 34.03, QED 0.32
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)N[C@@H]3CC4CC[C@@]3(C)C4(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: NKDKIAJEZGLYDN-MBTRLWMHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@@H]2C=C(CO)[C@@H]3C[C@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-BHIFYINESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Competition Binding Assay: The Kd of CP 55,940 in the isolated CB1 and CB2 receptor expressing membranes was previously determined to be 2.3 nM and 1.5 nM, respectively (see Pertwee, R. G. Current Medicinal Chemistry 6 635-664 (1999)). Competition binding assays at 2.5 nM [3H]-CP 55,940 (PerkinElmer) were carried out to determine the K1 values for tested compounds. Membranes (5-10 μg) were incubated with radioligand and a range of concentrations of test compounds in binding buffer (50 mM Tris pH 7.4, 5 mM MgCl2, 1 mM EDTA) with 0.5% (w/v) bovine serum albumin (BSA) (ICP Bio, New Zealand), at 30° C. for 60 min. Stock solutions of putative cannabinoid ligands were prepared in dimethyl sulfoxide to a concentration of 10 mM. Six different final concentrations of compounds were used ranging from 50 μM to 0.1 nM. Non-specific binding was determined in the presence of 1 μM non-radioactive CP 55,940 (Tocris Cookson). Assays were terminated by addition of 2 ml ice cold binding buffer and filtration through GF/C filters (Whatman) pre-soaked in cold binding buffer, followed by two washes in the same buffer.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1
InChIKey: TVXHJIDNWXNUMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 490.01, ALogP 6.15, HBA 8, HBD 1, PSA 108.61, QED 0.32
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(O)cc1
InChIKey: BAANGGPOUQXDGA-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 cell membranes by competition association assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 475.99, ALogP 5.85, HBA 8, HBD 2, PSA 119.61, QED 0.35
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc2c(c1)OCO2
InChIKey: QNHKNTPLFYZVAI-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 cell membranes by competition association assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 504, ALogP 5.87, HBA 9, HBD 1, PSA 117.84, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3nc(-c4ccc(Cl)cc4)sc3Cl)c2C#N)cc1
InChIKey: TVLKGTSDPGNDQY-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 cell membranes by competition association assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 524.46, ALogP 6.81, HBA 8, HBD 1, PSA 108.61, QED 0.28
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3nc(-c4ccc(Cl)cc4)sc3Br)c2C#N)cc1
InChIKey: DDOPJXHIMLDPKD-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 cell membranes by competition association assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 568.91, ALogP 6.91, HBA 8, HBD 1, PSA 108.61, QED 0.25
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3cscn3)c2C#N)cc1
InChIKey: XOUZHVIBEJKUDQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 379.47, ALogP 3.83, HBA 8, HBD 1, PSA 108.61, QED 0.67
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccc4)n3)c2C#N)cc1
InChIKey: NDOSNWYPBJCLHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 455.57, ALogP 5.5, HBA 8, HBD 1, PSA 108.61, QED 0.38
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(N4CCOCC4)n3)c2C#N)cc1
InChIKey: FFFYRUMZWXFMNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 464.58, ALogP 3.67, HBA 10, HBD 1, PSA 121.08, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(F)cc4)n3)c2C#N)cc1
InChIKey: FDVAMKBVQJCXOT-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 cell membranes by competition association assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 473.56, ALogP 5.64, HBA 8, HBD 1, PSA 108.61, QED 0.36
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Br)cc4)n3)c2C#N)cc1
InChIKey: GJTVNCYVNSGGBA-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 cell membranes by competition association assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 534.46, ALogP 6.26, HBA 8, HBD 1, PSA 108.61, QED 0.29
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(I)cc4)n3)c2C#N)cc1
InChIKey: JYRGENHGMJAKIB-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 cell membranes by competition association assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 581.46, ALogP 6.1, HBA 8, HBD 1, PSA 108.61, QED 0.22
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4cccc(Cl)c4)n3)c2C#N)cc1
InChIKey: ZKFQUSYCGRBKLO-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 cell membranes by competition association assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.01, ALogP 6.15, HBA 8, HBD 1, PSA 108.61, QED 0.32
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccc4Cl)n3)c2C#N)cc1
InChIKey: PNURNWJQARRZDK-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 cell membranes by competition association assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.01, ALogP 6.15, HBA 8, HBD 1, PSA 108.61, QED 0.32
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)c(Cl)c4)n3)c2C#N)cc1
InChIKey: CBPHXHYFYWNXSM-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 cell membranes by competition association assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 524.46, ALogP 6.81, HBA 8, HBD 1, PSA 108.61, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(OC)cc4)c3C#N)cs2)cc1
InChIKey: AIIYYCLQINCKBH-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 cell membranes by competition association assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 485.59, ALogP 5.51, HBA 9, HBD 1, PSA 117.84, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(C)cc4)n3)c2C#N)cc1
InChIKey: CMWMTHOOROSVAG-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 cell membranes by competition association assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 469.6, ALogP 5.81, HBA 8, HBD 1, PSA 108.61, QED 0.36
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccn4)n3)c2C#N)cc1
InChIKey: PZHUEYIPPSPYPV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 456.56, ALogP 4.89, HBA 9, HBD 1, PSA 121.5, QED 0.41
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cn4)n3)c2C#N)cc1
InChIKey: YQDXCPYIECMKNJ-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 cell membranes by competition association assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 491, ALogP 5.55, HBA 9, HBD 1, PSA 121.5, QED 0.35
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Br)cn4)n3)c2C#N)cc1
InChIKey: PKHGEOJZSBWLIL-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 cell membranes by competition association assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 535.45, ALogP 5.66, HBA 9, HBD 1, PSA 121.5, QED 0.31
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: QXORAPZZHCKPIB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation counting
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 398.55, ALogP 5.04, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: BAMKKHHTCLKCOQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KPTPOXGMWXQMFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.47, ALogP 6.2, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2n1
InChIKey: DHGQDGVOFHPDSG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation counting
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 373.5, ALogP 3.92, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(O)cc1
InChIKey: PWZXRLJPNZIKGI-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.26, ALogP 4.31, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=c1oc(Oc2ccccc2)nn1Cc1cccc([N+](=O)[O-])c1
InChIKey: CIWWJOCCTQXUNF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 313.27, ALogP 2.59, HBA 7, HBD 0, PSA 100.4, QED 0.53
Compound (SMILES): Nc1cccc(Cn2nc(Oc3ccccc3)oc2=O)c1
InChIKey: XBXJIQLJWDYRGA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.29, ALogP 2.26, HBA 6, HBD 1, PSA 83.28, QED 0.74
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: CXRSLAPJNNXWPN-PYRSVMMESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.61, ALogP 4.77, HBA 4, HBD 1, PSA 56.92, QED 0.51
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: PPXQLQIKWKMUJM-ZKLLXXQBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 482.67, ALogP 5.1, HBA 3, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CN(C(=O)Cc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13
InChIKey: MFMBQOYXVBNXQJ-UVLAHWMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 468.64, ALogP 4.71, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: BZHSMEWFZDVZAT-PXUSUCDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 454.61, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: CXRSLAPJNNXWPN-RWIWYQPJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.61, ALogP 4.77, HBA 4, HBD 1, PSA 56.92, QED 0.51
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CN(C(=O)CCc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13
InChIKey: DXZGRYLXICSYEN-WWOYOULDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 482.67, ALogP 5.1, HBA 3, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CN(C(=O)Cc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13
InChIKey: MFMBQOYXVBNXQJ-VWNIWGECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 468.64, ALogP 4.71, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CN(C(=O)c1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: BZHSMEWFZDVZAT-VFTKGZTKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 454.61, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.68
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: JXWCMWQRMRFPLA-PYRSVMMESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 472.63, ALogP 4.99, HBA 4, HBD 1, PSA 56.92, QED 0.62
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: LNQRQQNRENNENZ-ZKLLXXQBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebellum
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 484.68, ALogP 5.32, HBA 3, HBD 1, PSA 43.78, QED 0.6
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: KHCZTDWYSGVKSZ-UVLAHWMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 0.197 nM (pChEMBL 9.710000038146973)
Descriptors: MW 470.66, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: YSMZPJJULQBQCD-PXUSUCDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 456.63, ALogP 5, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4CC[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: JXWCMWQRMRFPLA-RWIWYQPJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 472.63, ALogP 4.99, HBA 4, HBD 1, PSA 56.92, QED 0.62
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccccc4Cl)c23)c1
InChIKey: FTJOQDUGAGFHMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.89, ALogP 3.93, HBA 5, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)c1
InChIKey: APTZOLCMZQNBAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 413.89, ALogP 3.93, HBA 5, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(Cl)cc4)c23)c1
InChIKey: GRKHWSIIZZRHBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.89, ALogP 3.93, HBA 5, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(OC)cc4)c23)c1
InChIKey: YJPQMIQMTGFJMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.47, ALogP 3.29, HBA 6, HBD 3, PSA 109, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccncc4)c23)c1
InChIKey: FLWDQXQPTMVOLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(CN)cc4)c23)c1
InChIKey: GMVVBHGDCSWBIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 408.49, ALogP 2.74, HBA 6, HBD 4, PSA 125.79, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(C(=O)O)cc4)c23)c1
InChIKey: FNRKRAHEJJODJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.45, ALogP 2.97, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(Br)cc23)c1
InChIKey: CGGLCGPBRBEBNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.24, ALogP 2.37, HBA 5, HBD 3, PSA 99.77, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccccc4)cc23)c1
InChIKey: ZDCFCBAJUCODDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.45, ALogP 3.28, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccccc4C)cc23)c1
InChIKey: QVQALZRFHOCGOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.47, ALogP 3.59, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4cccc(C)c4)cc23)c1
InChIKey: SPPKDDHWXPUFAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.47, ALogP 3.59, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccc(C)cc4)cc23)c1
InChIKey: VFQPSAHXVPLCEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.47, ALogP 3.59, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1
InChIKey: ICLSHNIWDHMQDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.44, ALogP 4.3, HBA 5, HBD 3, PSA 99.77, QED 0.42
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1
InChIKey: DABNWVFIPGBOEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.44, ALogP 2.98, HBA 6, HBD 4, PSA 120, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccncc4)cc23)c1
InChIKey: UKXBJWFWOIBXLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(C(=O)O)cc23)c1
InChIKey: AYUVTOFTSPATMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.36, ALogP 1.31, HBA 6, HBD 4, PSA 137.07, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1
InChIKey: RQNWKCHEEKHWBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.41, ALogP 2.76, HBA 5, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: WDRBENNMRSCBKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.37, ALogP 1.92, HBA 5, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1ccc(Cl)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: SLDWVUQGWUNROC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.79, ALogP 2.26, HBA 5, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): CNc1ccc(S(=O)(=O)NC)cc1Nc1ncnc2[nH]ccc12
InChIKey: GHNAHBBVAPPKKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.39, ALogP 1.65, HBA 6, HBD 4, PSA 111.8, QED 0.57
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: FRRDBCZMMUBGNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.42, ALogP 1.68, HBA 6, HBD 3, PSA 103.01, QED 0.65
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: WDWFOYNZUZNVNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.45, ALogP 1.45, HBA 7, HBD 3, PSA 112.24, QED 0.61
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(C)c23)c1
InChIKey: XCLJGHDOBNHEIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 360.44, ALogP 1.98, HBA 6, HBD 3, PSA 103.01, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(Br)c23)c1
InChIKey: JPELQPFYUQYAPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 425.31, ALogP 2.44, HBA 6, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(C)c23)c1
InChIKey: KDNOQIGPPRAKPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.48, ALogP 1.75, HBA 7, HBD 3, PSA 112.24, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccccc1
InChIKey: RRMKUKAQWZNRPS-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.27, ALogP 4.36, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccccc2C(F)(F)F)cc1
InChIKey: XKJULWUDYXKPHJ-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.3, ALogP 4.37, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccc(O)cc1
InChIKey: JXSWLKUHYNNPAK-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 307.27, ALogP 4.06, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc(O)cc1
InChIKey: VXAOVZOZTWLVDB-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)Nc1cccc(O)c1
InChIKey: NVXUFYXBTGRDND-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.27, ALogP 4.06, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)Nc1cccc(F)c1
InChIKey: YJRQWOYMCZCQJE-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.26, ALogP 4.5, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(F)c1
InChIKey: JZFLEBZUZJTNDO-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.26, ALogP 4.5, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1cccc(F)c1
InChIKey: JDVBXMAVRCSXPT-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.26, ALogP 4.5, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccccc1F
InChIKey: WBDDYNMUTIUCNG-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.26, ALogP 4.5, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1
InChIKey: MQZDXDIETQXZBH-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.26, ALogP 4.5, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)Oc1ccccc1
InChIKey: CBRQKCRTXWENJV-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.26, ALogP 4.32, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): COc1ccc(OC(=O)/C=C/c2ccccc2C(F)(F)F)cc1
InChIKey: LEDAGPDMLLMYHB-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.28, ALogP 4.33, HBA 3, HBD 0, PSA 35.53, QED 0.48
Compound (SMILES): COc1ccc(OC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: NXVGMVWPGARCGS-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.73, ALogP 3.97, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(OC(=O)c2ccc(Cl)cc2Cl)ccc1O
InChIKey: MKDAOCJZVILRHG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 339.22, ALogP 5.22, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(OC(=O)/C=C/c2ccccc2)ccc1O
InChIKey: CTFOWECMGQQAFD-FMIVXFBMSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of CDCA-induced Bio-SRC-1 recruitment after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 4.31, HBA 3, HBD 1, PSA 46.53, QED 0.52