lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: YPFQADFBYRSGKK-HGVDYVRTSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 633.87, ALogP 5.4, HBA 5, HBD 1, PSA 83.91, QED 0.12
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
InChIKey: VCZGDSFNEDWIAL-APPDCXGPSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 683.93, ALogP 6.56, HBA 5, HBD 1, PSA 83.91, QED 0.08
Compound (SMILES): C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].[Br-]
InChIKey: WDUHZFDQSFNRMQ-BFHBPWAQSA-L
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.63, ALogP 2.7, HBA 4, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): C[N+](C)(CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: JMUFSSHYXINKCS-JKXKHPSBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 619.8, ALogP 3.76, HBA 6, HBD 1, PSA 96.44, QED 0.11
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].[Br-]
InChIKey: WXPPKUFPMLKLIE-SGMQLFCJSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 697.92, ALogP 5.55, HBA 6, HBD 1, PSA 96.44, QED 0.07
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1.[Br-]
InChIKey: OMZJEBASGVBPDJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: FPHWGFLMEISJRG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 576.78, ALogP 4.93, HBA 5, HBD 0, PSA 68.2, QED 0.15
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: YFMZADLVFZBXCN-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 325.5, ALogP 2.08, HBA 3, HBD 0, PSA 30.82, QED 0.37
Compound (SMILES): CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)cc2)C1
InChIKey: VTWBWUXJZYSPKK-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 328.84, ALogP 5.4, HBA 3, HBD 1, PSA 35.83, QED 0.8
Compound (SMILES): CN1CCCn2c1nc1ccc(OCc3ccccc3)cc1c2=O
InChIKey: CSFLHVJDZJVTBH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 321.38, ALogP 2.82, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=c1c2cc(OCc3ccccc3)ccc2nc2n1CCCN2CCCN1CCCCC1
InChIKey: KONKWDVSMVGCDB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 432.57, ALogP 4.06, HBA 6, HBD 0, PSA 50.6, QED 0.56
Compound (SMILES): O=c1c2cc(O)ccc2nc2n1CCCN2CCCN1CCCCC1
InChIKey: JJIZWEOYBMMOFI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 342.44, ALogP 2.19, HBA 6, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): CCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C
InChIKey: XKYMEYUPFFNUPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 44360.86 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.39, ALogP 2.12, HBA 6, HBD 1, PSA 76.46, QED 0.87
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C
InChIKey: KTFMUWDMOOIEGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 1749.85 nM (pChEMBL 5.760000228881836)
Descriptors: MW 372.47, ALogP 3.3, HBA 6, HBD 1, PSA 76.46, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4C)c1
InChIKey: YPDYTVZLHYCEPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 12647.36 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.4, ALogP 2.86, HBA 7, HBD 1, PSA 85.69, QED 0.75
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3Cc1ccccc1
InChIKey: ULAYCSDZXUIYAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 25292.98 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.57, ALogP 4.87, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): CCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3CCCN1CCCCC1
InChIKey: SNKRAFDRMZTISF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 441.58, ALogP 3.37, HBA 7, HBD 1, PSA 79.7, QED 0.63
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3CCCN1CCCCC1
InChIKey: VTZMXRQFIWAQNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 483.66, ALogP 4.54, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4CCCN2CCCCC2)c1
InChIKey: NMDKFSXTBSEUJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 491.59, ALogP 4.1, HBA 8, HBD 1, PSA 88.93, QED 0.53
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4CCCN2CCCCC2)cc1
InChIKey: CFFQXSKNVOXHTG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 503.65, ALogP 5.22, HBA 7, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): CN1C2=NCCCN2C(=O)c2cc(OCc3ccccc3)ccc21
InChIKey: HNMPUPYMXKWLFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 321.38, ALogP 2.92, HBA 4, HBD 0, PSA 45.14, QED 0.87
Compound (SMILES): CN1C2=NCCCN2C(=O)c2cc(O)ccc21
InChIKey: WVCUFSLRUAOKQS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 231.25, ALogP 1.04, HBA 4, HBD 1, PSA 56.14, QED 0.73
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)C(=O)N1CCCN=C1N2C
InChIKey: ZKNIQABVXKHRSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 330.39, ALogP 2.23, HBA 5, HBD 1, PSA 74.24, QED 0.86
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)C(=O)N1CCCN=C1N2C
InChIKey: RMZRMSKMLCFSBA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.47, ALogP 3.4, HBA 5, HBD 1, PSA 74.24, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCCN=C2N3C)c1
InChIKey: XGVQBQUDJBASND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 380.4, ALogP 2.96, HBA 6, HBD 1, PSA 83.47, QED 0.89
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCCN=C2N3C)cc1
InChIKey: GQKSVFIRHIIXHW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 392.46, ALogP 4.07, HBA 5, HBD 1, PSA 74.24, QED 0.85
Compound (SMILES): CN1CCCN2Cc3cc(OCc4ccccc4)ccc3N=C12
InChIKey: QXURMWHUVFTMOU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 307.4, ALogP 3.4, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2
InChIKey: SYONFHJXDJMXOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 316.41, ALogP 2.71, HBA 5, HBD 1, PSA 57.17, QED 0.87
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2
InChIKey: QPNRBRHJXWGYRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.49, ALogP 3.88, HBA 5, HBD 1, PSA 57.17, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)C2CCCC(N3CCC(O)C3)C21
InChIKey: UDULYXFKIFOLFG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 502.49, ALogP 4.24, HBA 4, HBD 1, PSA 47.02, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCCC3)C21
InChIKey: LWDJYEJRZVMWMH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.36, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCC(O)C3)C21
InChIKey: RDLSULOPTIRHKK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.36, ALogP 2.32, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C1CCCC2N1CCCC1
InChIKey: CQXHKVAZLJKFTQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.39, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C1CCCC2N1CCC(O)C1
InChIKey: CMXMFMTUSBCGOU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 426.39, ALogP 2.67, HBA 4, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: QZYMRJVVDVLWFH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.47, ALogP 4.87, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C3C(N4CCCC4)CCCC32)cc1
InChIKey: QBCJXEWVKYBDNG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 516.51, ALogP 5.27, HBA 4, HBD 0, PSA 36.02, QED 0.52
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccn2)C2CCCC(N3CCCC3)C21
InChIKey: QBDNZJPBHCOONA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 487.48, ALogP 4.66, HBA 4, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cnc[nH]2)C2CCCC(N3CCCC3)C21
InChIKey: BXXLIKZKZZPALA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 476.45, ALogP 3.99, HBA 4, HBD 1, PSA 55.47, QED 0.71
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: CPAFHNAQSDUSBQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 500.47, ALogP 4.91, HBA 3, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: GYDBFCZWDBDGQW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 516.47, ALogP 3.88, HBA 4, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: WYIGAGMGNRKYEG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: VEGAAHPOHDZSNL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.43, ALogP 4, HBA 3, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: BEWAPTMRQKYOSC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 470.4, ALogP 2.8, HBA 5, HBD 1, PSA 73.32, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: QBPJJWQYSRZQSP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.43, ALogP 4.22, HBA 4, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: VTGDXEOYAHUUHD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 496.44, ALogP 3.16, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: UCUBPXJOIVMFGZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 512.43, ALogP 2.13, HBA 6, HBD 1, PSA 90.39, QED 0.48
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-NOLJZWGESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3C3CCCCC3)c2s1
InChIKey: HYNOMSZTPOUFRQ-UNEWFSDZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.52, ALogP 3.67, HBA 5, HBD 4, PSA 85.35, QED 0.64
Compound (SMILES): CC(C)[C@H]1CCC[C@H]1NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: PFGBBCQUFOGHGT-QKCSRTOESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 336.46, ALogP 2.74, HBA 5, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3c3ccccc3)c2s1
InChIKey: IAEPLCQQQMHCHK-UNEWFSDZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 370.47, ALogP 3.25, HBA 5, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): Cc1cccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: OPOCRJLNNIBIIH-KYJSFNMBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contraction
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 384.5, ALogP 3.56, HBA 5, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): CCc1cccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: ORLPGYDVWSWYGK-SUMDDJOVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contraction
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.53, ALogP 3.82, HBA 5, HBD 4, PSA 85.35, QED 0.51
Compound (SMILES): CCCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: CDDUMSDWPMBQGF-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contraction
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 372.49, ALogP 3.11, HBA 5, HBD 4, PSA 85.35, QED 0.46
Compound (SMILES): CCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: SPZVYNXXPJLBRR-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contraction
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.49, ALogP 3.11, HBA 5, HBD 4, PSA 85.35, QED 0.46
Compound (SMILES): CCCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: OXZWTDWFMODERJ-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contraction
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 386.52, ALogP 3.5, HBA 5, HBD 4, PSA 85.35, QED 0.42
Compound (SMILES): CCCCOc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: OMKRQXYKQXMQEL-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contraction
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 402.52, ALogP 3.34, HBA 6, HBD 4, PSA 94.58, QED 0.39
Compound (SMILES): C=CCNC(=O)CCCCCCCOc1cc(O)cc(C(C)(C)CCCCCC)c1
InChIKey: IDSPJWVYIKNBSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 417.63, ALogP 6.66, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OCGIYHGXHMLCPX-ZFWWWQNUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: OCGIYHGXHMLCPX-UKRRQHHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.98, ALogP 4.04, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: LDZNFFGWKHAEMM-GDBMZVCRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using bufuralol substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 515.01, ALogP 4.38, HBA 7, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ncc(F)cn1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
InChIKey: JLXFCNWPMMNUMM-RHSMWYFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using bufuralol substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.94, ALogP 4.12, HBA 6, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1
InChIKey: TYMFFISSODJRDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by ADP-Glo kinase assay
Measurement: IC50 = 5917 nM (pChEMBL 5.230000019073486)
Descriptors: MW 419.87, ALogP 3.69, HBA 5, HBD 1, PSA 79.6, QED 0.55
Compound (SMILES): N=C(Nc1cccc(COC[C@@H]2C[C@H](OCc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: GPVRORSBZUBDJB-DQEYMECFSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition Assay: The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods. (Hevel, J. M.; Marietta, M. A. Nitric-oxide synthase assays. Method Enzymol. 1994, 233, 250-258).
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 545.73, ALogP 6.15, HBA 7, HBD 5, PSA 102.25, QED 0.11
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2Cl)c2c1C(=O)CC(C)(C)C2
InChIKey: MXIFDEWABPGBOL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.22, ALogP 4.64, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2Br)c2c1C(=O)CC(C)(C)C2
InChIKey: IXQVTUGHVSDDBK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at myc-tagged mu opioid receptor (unknown origin) expressed in AtT-20 cells assessed as induction of membrane potential hyperpolarization
Measurement: EC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 412.12, ALogP 4.86, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2Br)c2c1C(=O)CC(C)(C)C2
InChIKey: FBBHGPDDCYKEJF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at myc-tagged mu opioid receptor (unknown origin) expressed in AtT-20 cells assessed as induction of membrane potential hyperpolarization
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.67, ALogP 4.75, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2CC(C)(C)CC3=O)c(Br)c1
InChIKey: NQJOKWLIXAPJRW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at myc-tagged mu opioid receptor (unknown origin) expressed in AtT-20 cells assessed as induction of membrane potential hyperpolarization
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.26, ALogP 4.41, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCN(C)CC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: UEVINHQDOKZMCM-PCLIKHOPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 442.53, ALogP 3.03, HBA 9, HBD 2, PSA 94.7, QED 0.36
Compound (SMILES): Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: WWNUJJQXWCKCJX-LPYMAVHISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.45, ALogP 3.34, HBA 8, HBD 2, PSA 91.46, QED 0.4
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
InChIKey: NVVDQMVGALBDGE-YEEBJNCVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 338.45, ALogP 3.26, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCN(C)C(=O)C5C4)c4ccc(Cl)cc34)cc2)c1C
InChIKey: QFIIXHNSRPKHPY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 630.15, ALogP 4.01, HBA 8, HBD 1, PSA 112.78, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2Br)c2c1C(O)CC(C)(C)C2
InChIKey: POYRFSUTMLLSAC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.14, ALogP 4.71, HBA 3, HBD 1, PSA 38.05, QED 0.73
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ZFHYOSPBLYPCBO-SUXCAEKLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 565.82, ALogP 5.52, HBA 6, HBD 2, PSA 115.92, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nc2ccccc2[nH]c1=O
InChIKey: TYZNQCNJYPBIKM-SRZZPIQSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 378.82, ALogP 3.52, HBA 6, HBD 2, PSA 87.96, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: UCWKAKPLVUTIMU-BUVRLJJBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.48, ALogP 3.11, HBA 9, HBD 2, PSA 100.69, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: HGSCZPFYZGNCLI-PCLIKHOPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 427.51, ALogP 4.27, HBA 8, HBD 2, PSA 91.46, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCNCC2)c1/C=N/Nc1nc2ccccc2nc1O
InChIKey: SGWFIJSYEOLUGL-MFKUBSTISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.5, ALogP 2.69, HBA 9, HBD 3, PSA 103.49, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2c(/C=N/Nc3nc4ccccc4nc3O)c(C)nn2-c2ccccc2)CC1
InChIKey: GFECJSAJCVJBKE-WGOQTCKBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.54, ALogP 2.94, HBA 9, HBD 2, PSA 111.77, QED 0.34
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NC(=O)NCCCc2ccccc2)CC1.Cl
InChIKey: JNGFPKZZBXTCME-QRIJWHNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 379.55, ALogP 4.32, HBA 2, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CN1CCc2cc(N)c(O)cc2C(c2ccccc2)C1
InChIKey: QZMSOIXRJNNDHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 2.59, HBA 3, HBD 2, PSA 49.49, QED 0.62
Compound (SMILES): CN1CCc2cc(O)c(N)cc2C(c2ccccc2)C1
InChIKey: CRJSRJODHRMHOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 2.59, HBA 3, HBD 2, PSA 49.49, QED 0.62
Compound (SMILES): CN1CCc2cc(NCc3ccccc3)c(O)cc2C(c2ccccc2)C1
InChIKey: CIGXEMMADCNHCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.49, ALogP 4.62, HBA 3, HBD 2, PSA 35.5, QED 0.67
Compound (SMILES): CN1CCc2cc(NCc3cccc(Cl)c3)c(O)cc2C(c2ccccc2)C1
InChIKey: YHMQCSCPZGQBBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 392.93, ALogP 5.28, HBA 3, HBD 2, PSA 35.5, QED 0.59
Compound (SMILES): Cc1cccc(CNc2cc3c(cc2O)C(c2ccccc2)CN(C)CC3)c1
InChIKey: BJSBCWNGMVPHTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 9.95 nM (pChEMBL 8)
Descriptors: MW 372.51, ALogP 4.93, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Cc1ccccc1CNc1cc2c(cc1O)C(c1ccccc1)CN(C)CC2
InChIKey: GMNXWFJVOXRYKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 372.51, ALogP 4.93, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Cc1ccc(CNc2cc3c(cc2O)C(c2ccccc2)CN(C)CC3)cc1
InChIKey: RYHACVCHCMPULY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 372.51, ALogP 4.93, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Cc1cccc(-c2cc3c(cc2O)C(c2ccccc2)CN(C)CC3)c1
InChIKey: IRKUMRQQBHRFLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.47, ALogP 4.99, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CN1CCc2cc(-c3ccc(O)cc3)c(O)cc2C(c2ccccc2)C1
InChIKey: MQNXSZOCUGNTGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 345.44, ALogP 4.38, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: STODTOIHYHWPGO-FBGQUBCLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human kappa opioid receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): CN[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: GRIXTDHIYXACON-HFSDZXIBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 364.46, ALogP 4.76, HBA 2, HBD 2, PSA 37.05, QED 0.69
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(O)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: QXBVQCJOISMXAH-FBGQUBCLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 376.5, ALogP 4.67, HBA 3, HBD 2, PSA 48.49, QED 0.68
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KAAPXWSYROPAEL-MXVIHJGJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.65, ALogP 3.2, HBA 9, HBD 2, PSA 122.47, QED 0.44
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: NDWOEUVAOGUXGP-MEMLXQNLSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase activity by an active compound as described herein is determined at the Km for ATP using a microfluidic capillary electrophoresis (MCE) assay in which phosphorylated and unphosphorylated substrate peptides were separated and analyzed using a LabChip EZ Reader.Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μl, of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 mM incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 513.66, ALogP 3.81, HBA 8, HBD 2, PSA 109.58, QED 0.44
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(F)c3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: DCFNMFYAKVXCLN-MEMLXQNLSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 544.7, ALogP 3.86, HBA 8, HBD 2, PSA 103.59, QED 0.42
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)c(F)c2)CC1
InChIKey: LFOWPAZJQIZNHI-MEMLXQNLSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 556.71, ALogP 3.86, HBA 8, HBD 2, PSA 103.59, QED 0.43
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)cc2)CC1
InChIKey: LBEJYFVJIPQSNX-SOAUALDESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 488.68, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.49
Compound (SMILES): CCCCN(C)c1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WIVPSHFRGVZOQV-SOAUALDESA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase activity by an active compound as described herein is determined at the Km for ATP using a microfluidic capillary electrophoresis (MCE) assay in which phosphorylated and unphosphorylated substrate peptides were separated and analyzed using a LabChip EZ Reader.Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μl, of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 mM incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 3948 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.7, ALogP 4.56, HBA 7, HBD 1, PSA 60.66, QED 0.5
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(CO)c(C)c23)C1=O
InChIKey: VLMDCAYEZKYPJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant preincubated for 15 mins followed by poly(Glu:Tyr) substrate addition for 30 mins in presence of [gamma-32P]ATP by TR-FRET assay
Measurement: IC50 = 91.23 nM (pChEMBL 7.039999961853027)
Descriptors: MW 386.46, ALogP 2.86, HBA 8, HBD 2, PSA 95.42, QED 0.67
Compound (SMILES): CCN(CC)CCCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12
InChIKey: KVQXSRPPMDSZLB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.08, ALogP 6.8, HBA 6, HBD 3, PSA 82.18, QED 0.21
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIKey: CXXFFIHMLWJXEX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 50 uM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.43, ALogP 3.96, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): CCCCCc1ccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: XOVVMEVNXYGYEG-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibition of GLP-1R (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.45, ALogP 4.37, HBA 6, HBD 3, PSA 134.71, QED 0.27
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NCCc2c[nH]c3ccccc23)CC1.Cl.Cl
InChIKey: ZDSRRNGYNZJQML-ICUYOSJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 361.53, ALogP 4.7, HBA 2, HBD 2, PSA 31.06, QED 0.67
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3ccccc3[nH]c12.Cl
InChIKey: YXTDUJJMGWZGOC-FBGQUBCLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human kappa opioid receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 360.5, ALogP 4.97, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)NCCc1c3ccccc3[nH]c12.Cl
InChIKey: RUYCAYIZLOVUHR-FBGQUBCLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 359.52, ALogP 4.54, HBA 2, HBD 2, PSA 31.06, QED 0.7