lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(-c3ccccc3)nn(C)c21
InChIKey: YSCQWHZQNIOJFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 5.04, HBA 5, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(-c3ccc(Cl)cc3)nn(C)c21
InChIKey: BWAUZVRXILHVNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 5017 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455, ALogP 5.31, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(-c3ccc(Cl)cc3)nn(C)c21
InChIKey: ARVFXAYGEHUEPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 469.03, ALogP 5.7, HBA 5, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)noc21
InChIKey: BMNUQAZPOQDTNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 345.44, ALogP 3.55, HBA 5, HBD 1, PSA 77.13, QED 0.81
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)noc21
InChIKey: KSNNTOPCPZZHSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 359.47, ALogP 3.94, HBA 5, HBD 1, PSA 77.13, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)noc21
InChIKey: BBFSXGGHVLOEMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 1468 nM (pChEMBL 5.829999923706055)
Descriptors: MW 397.52, ALogP 4.19, HBA 5, HBD 1, PSA 77.13, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)csc21
InChIKey: FZAWWBUFWDNIHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 360.52, ALogP 4.62, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)csc21
InChIKey: OZBJFLMZWUDPCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.55, ALogP 5.01, HBA 4, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)csc21
InChIKey: HRLKLBHUUARAHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 412.6, ALogP 5.26, HBA 4, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: QWWIQCNBCCSETJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.49, ALogP 3.3, HBA 5, HBD 1, PSA 68.92, QED 0.81
Compound (SMILES): CCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: CCRVBVOPXQWFCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.46, ALogP 2.91, HBA 5, HBD 1, PSA 68.92, QED 0.91
Compound (SMILES): CCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: ODPUKHOCHODROO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 330.43, ALogP 2.52, HBA 5, HBD 1, PSA 68.92, QED 0.94
Compound (SMILES): C=CCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: XDQKZKVOUNRTNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 2.29, HBA 5, HBD 1, PSA 68.92, QED 0.88
Compound (SMILES): CCOCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: CFPCMFLPKKZGMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 2.14, HBA 6, HBD 1, PSA 78.15, QED 0.8
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2CCCCC#N
InChIKey: PERSDNDAZVUCRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 2.8, HBA 6, HBD 1, PSA 92.71, QED 0.79
Compound (SMILES): CCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: XRDHVWZYNOSNQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.51, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.75
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2Cc1ccccc1
InChIKey: JYEFPJKEFHNPMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 4248 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.48, ALogP 3.15, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NC3CCCCC3)c(=O)c3c(C)nn(C)c32)cc1
InChIKey: RNLCRGRXTZFYLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.46, HBA 5, HBD 1, PSA 68.92, QED 0.74
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2CCN1CCOCC1
InChIKey: RGOYFUXOVMJGSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 1.44, HBA 7, HBD 1, PSA 81.39, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NCC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: VLCRLODYWJIILG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CC[C@H](C)CC2)c(=O)c2c(C)nn(C)c21
InChIKey: SGCIQRTVVCWDMN-KOMQPUFPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 4568 nM (pChEMBL 5.340000152587891)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CC[C@@H](C)CC2)c(=O)c2c(C)nn(C)c21
InChIKey: SGCIQRTVVCWDMN-FZNQNYSPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: KEWRWAAUFINIRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.51, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.62
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)nn(C)c21
InChIKey: OBTIUCWWJXZKHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.56, ALogP 3.93, HBA 5, HBD 1, PSA 68.92, QED 0.73
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2c(C)nn(C)c21
InChIKey: JGJAHDJMUVNSEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 438.62, ALogP 4.71, HBA 5, HBD 1, PSA 68.92, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)CCC(C)C)c(=O)c2c(C)nn(C)c21
InChIKey: XXPWCWGFJLGBFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 1795 nM (pChEMBL 5.75)
Descriptors: MW 374.53, ALogP 3.79, HBA 5, HBD 1, PSA 68.92, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCCCC2)n1
InChIKey: LYYMDSUUZZBFPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 498.59, ALogP 4.45, HBA 7, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIKey: YVITVABZYDPMHU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Escherichia coli cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 500.56, ALogP 3.29, HBA 8, HBD 2, PSA 120.26, QED 0.38
Compound (SMILES): O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: SBMZVMAQHHRTLR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.53, ALogP 3.28, HBA 7, HBD 2, PSA 111.03, QED 0.43
Compound (SMILES): O=C(NCC1CCOCC1)c1nc(OS(=O)(=O)CCC(F)(F)F)ccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: XQLXNZCIFOPSBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 646.65, ALogP 3.94, HBA 10, HBD 2, PSA 154.4, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C[S+](C)[O-])c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIKey: RTEBTDAJVQZWBC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Escherichia coli cells
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 495.6, ALogP 3.53, HBA 6, HBD 2, PSA 112.61, QED 0.46
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12
InChIKey: ZOHCTKDFWBPLPP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Escherichia coli cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.58, ALogP 3.52, HBA 5, HBD 2, PSA 103.38, QED 0.52
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2nccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: RSYSXDBUOKOFIE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Escherichia coli cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.54, ALogP 3.29, HBA 5, HBD 2, PSA 107.04, QED 0.55
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: UBFBCNIBTXDRJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 539.65, ALogP 3.28, HBA 7, HBD 3, PSA 132.84, QED 0.22
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: HNBWPZHTNYWHBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 440.51, ALogP 3.66, HBA 6, HBD 2, PSA 101.8, QED 0.46
Compound (SMILES): O=C(NCC1CCC1)c1nc(OCCO)ccc1NC(=O)c1ccnc2ccccc12
InChIKey: GYVSQNBUFKWWPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 420.47, ALogP 2.78, HBA 6, HBD 3, PSA 113.44, QED 0.52
Compound (SMILES): O=C(NCC1CCC1)c1nc(OCCOCCO)ccc1NC(=O)c1ccnc2ccccc12
InChIKey: IEHNWZUXAKHDHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 2.8, HBA 7, HBD 3, PSA 122.67, QED 0.37
Compound (SMILES): O=C(NCC1CCCCC1)c1cc(Cl)ccc1NC(=O)c1cccc2ccccc12
InChIKey: PAGJVMXPAPTXRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.94, ALogP 6.06, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): O=C(NCC1CCCCC1)c1ncccc1NC(=O)c1cccc2ccccc12
InChIKey: PBTDQKYISORJJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.48, ALogP 4.8, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): O=C(NCC1CCCCC1)c1nccnc1NC(=O)c1cccc2ccccc12
InChIKey: NFKFHKPFGGDEGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 388.47, ALogP 4.19, HBA 4, HBD 2, PSA 83.98, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1cccc2ccccc12
InChIKey: KQLKVUTUWJRUOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 389.46, ALogP 3.64, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2ccccc12
InChIKey: PIHTTXCYHKHTJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 359.43, ALogP 4.02, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccnc2ccccc12
InChIKey: NQPGPOHDYDEIQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 360.42, ALogP 3.41, HBA 4, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2ccnc3ccccc23)c(C(=O)NCC2CCC2)n1
InChIKey: GHCQHKJDEOAEFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.44, ALogP 3.42, HBA 5, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): COCc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: ZYXHCWAYPIYTQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.48, ALogP 4.16, HBA 4, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: HIQCZDGSCMKKFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 416.53, ALogP 4.08, HBA 4, HBD 2, PSA 74.33, QED 0.61
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2cccc2)c2ccccc12
InChIKey: MXHPCVFJFJSCMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.53, ALogP 4.87, HBA 4, HBD 2, PSA 76.02, QED 0.43
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnc2)c2ccccc12
InChIKey: WPWIYVXRDZNMPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.52, ALogP 4.26, HBA 5, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2cccn2)c2ccccc12
InChIKey: HLYAIGAXCZJANZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 439.52, ALogP 4.26, HBA 5, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@@H](O)CO)cc2C3=O)ccc1F)c1ccccc1
InChIKey: ZPBRNNLSMHDHFY-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) in presence of 300 uM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.56, ALogP 4.88, HBA 6, HBD 4, PSA 107.89, QED 0.26
Compound (SMILES): Cc1cccc(OCCSc2nc3ccccc3[nH]2)c1
InChIKey: MLJDCSAVGZDAQR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 284.38, ALogP 4.04, HBA 3, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): Cc1cccc(C)c1OCCSc1nc2ccccc2[nH]1
InChIKey: VFDZGOPEFRPFRE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 298.41, ALogP 4.35, HBA 3, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cccc2cc(SCCOc3ccccc3)[nH]c12
InChIKey: ANFHSVOTUGCGOQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in enzalutamide-resistant human LNCAP cells assessed as reduction in PSA level after 3 days
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 348.45, ALogP 2.99, HBA 4, HBD 2, PSA 85.18, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2[nH]ncc2c1
InChIKey: MEIGAGGFRISEMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 531.58, ALogP 5.29, HBA 4, HBD 2, PSA 64.26, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(cnn2C)c1
InChIKey: UPKSXVLHHYRHGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 546.6, ALogP 4.7, HBA 6, HBD 1, PSA 66.29, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ncnn2c1
InChIKey: VVUAISPVTHIENZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 533.56, ALogP 3.85, HBA 7, HBD 1, PSA 78.66, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChIKey: TZKBVRDEOITLRB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 532.57, ALogP 4.68, HBA 5, HBD 2, PSA 77.15, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: PZVUMQCERICNEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 518.54, ALogP 4.38, HBA 5, HBD 2, PSA 77.15, QED 0.39
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChIKey: MLJBVAHRZATRDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 9.39 nM (pChEMBL 8.029999732971191)
Descriptors: MW 546.6, ALogP 4.94, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: IVHGBCHHMXTINX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 558.61, ALogP 5.25, HBA 5, HBD 2, PSA 77.15, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: QZIPFXBDHNETBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 552.99, ALogP 5.03, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(C)c2c1
InChIKey: DPKVKUFCPDBWMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 546.6, ALogP 4.99, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(C3CC3)c2c1
InChIKey: UMYCRRLKKNLFAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 572.64, ALogP 5.56, HBA 5, HBD 2, PSA 77.15, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(-c3ccccc3)c2c1
InChIKey: ZCVSFAMUZKLEDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 608.67, ALogP 6.35, HBA 5, HBD 2, PSA 77.15, QED 0.23
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc12
InChIKey: PJUBIESWUWVCHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 H396P mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 562.6, ALogP 4.69, HBA 6, HBD 2, PSA 86.38, QED 0.34
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S
InChIKey: MNPZQUQRMCXSTL-WTKPLQERSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Uncompetitive inhibition of His-tagged Escherichia coli DXR at 1 to 8 uM pre-incubated for 2 mins before reaction initiation in presence of 160 uM NADPH and varying DXP substrate level
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 311.34, ALogP 1.38, HBA 6, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: HTDBANWISVPXTR-KWINWIPXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human LDH-A by surface plasmon resonance analysis
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 748.14, ALogP 2.97, HBA 13, HBD 7, PSA 238.09, QED 0.08
Compound (SMILES): O=C(O)c1cc2c(CCc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: IEBNAETVMASINC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 426.39, ALogP 6.31, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): O=C(O)c1cc2c(CCc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: MNEMOJGJWIZPMH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 442.39, ALogP 6.19, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): O=C(O)c1cc2c(CCc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: NPVWJWIWAAMACP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 450.49, ALogP 7.08, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): O=C(O)c1cc2c(/C=C\c3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: FCEHHFXUHSFLBJ-FLIBITNWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 440.37, ALogP 6.57, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): O=C(O)c1cc2c(CCc3cccc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: YNJPEZCBLHRGMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.38, ALogP 5.43, HBA 3, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#Cc1c(-c2ccccc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: GZSSFAYNTILHTH-MTOANQJASA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 564.68, ALogP 7.12, HBA 5, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): O=C(O)c1cc2c(C#CCO)c(-c3ccccc3)oc2cc1O
InChIKey: RSHMBMATQNHXMT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.29, ALogP 2.85, HBA 4, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): C#Cc1c(-c2ccccc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: BGKWXWITXXDDOF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 278.26, ALogP 3.48, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: BEVZTTHCKAIJNU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of PTPalpha (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.36, ALogP 5.92, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccccc3)c(-c3ccccc3)oc2cc1O
InChIKey: IFYDYBOAXSAUAD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.36, ALogP 4.9, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: JOUNAPPVGWHUHN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.35, ALogP 5.04, HBA 3, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccccc3)oc2cc1O
InChIKey: HGVQYZBTBWAEFA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.81, ALogP 5.56, HBA 3, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: QRYRNLXHTNVLET-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of PTPalpha (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.34, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: CMOKPKRDZUEWNH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of PTPalpha (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.36, ALogP 5.8, HBA 4, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: WVNQJOXFTBTXOE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 446.46, ALogP 6.7, HBA 4, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): O=C(O)c1cc2c(/C=C\c3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: ZWEPXWAPQHFGJL-SREVYHEPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 392.36, ALogP 5.95, HBA 3, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): COc1cccc(C#Cc2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: LMUDZCADMSVBHA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.39, ALogP 4.91, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(F)cc3F)c(-c3ccccc3)oc2cc1O
InChIKey: XLDWFNORYRAUDE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of PTPMEG2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 390.34, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: DLNUPKDFXMWRFP-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 (unknown origin) by ADP-GLO assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 573.72, ALogP 4.03, HBA 9, HBD 1, PSA 107.55, QED 0.32
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1
InChIKey: RDKBQXPBHLCILS-HWPZZCPQSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 374.42, ALogP 0.74, HBA 6, HBD 4, PSA 138.17, QED 0.52
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)C[C@H](N)C(=O)N2O
InChIKey: HAJSIZYRDXXXND-LBPRGKRZSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 300.31, ALogP 2.09, HBA 5, HBD 2, PSA 85.02, QED 0.85
Compound (SMILES): N[C@H]1Cc2cc(Oc3ccccc3)ccc2N(O)C1=O
InChIKey: COBQSWIQOSRUIK-ZDUSSCGKSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 270.29, ALogP 2.08, HBA 4, HBD 2, PSA 75.79, QED 0.82
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(C(=O)O)ccc2C1=O
InChIKey: VTECSBXIMQZMQA-OWBHPGMISA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 385.17, ALogP 3.12, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2cc(C(=O)O)ccc2C1=O
InChIKey: TWSHBECDMINHSW-OWBHPGMISA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.27, ALogP 3.38, HBA 4, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(CO)cc2C1=O
InChIKey: VUVJAZSCCQYIRV-SQFISAMPSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 2.91, HBA 4, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(/C=N/O)cc2C1=O
InChIKey: AWGNGVXKXZCWQR-QUARYECHSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.19, ALogP 3.23, HBA 5, HBD 3, PSA 90.79, QED 0.3
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: LGYHLDXITMSNHT-XUGFXQJUSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.28, ALogP 3.67, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3ccccc31)N2
InChIKey: IIVPVTOQYLXHRU-BAXAEGEVSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.32, ALogP 2.44, HBA 6, HBD 3, PSA 100.02, QED 0.32
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
InChIKey: CVIZQDCZKWMREN-WAVHTBQISA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 321.29, ALogP 2.35, HBA 5, HBD 4, PSA 111.02, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c(Br)cccc31)N2
InChIKey: SIWSKGDPYXKTDC-GUMLQISDSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.22, ALogP 3.2, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: ATEYHEYPZOTXER-YIYUENNCSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.32, ALogP 3.46, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): N#Cc1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: WMWBLSQJLJPGHW-YIYUENNCSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.29, ALogP 3.54, HBA 5, HBD 3, PSA 97.51, QED 0.38
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(-c3nnn[nH]3)cc2/C1=N\O
InChIKey: INAFZNWRXIUZKP-AKVXPEQISA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.32, ALogP 2.85, HBA 7, HBD 4, PSA 128.18, QED 0.28
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
InChIKey: CNDKXGAIIABMLH-HPBCLWJWSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 389.29, ALogP 3.37, HBA 5, HBD 4, PSA 111.02, QED 0.34
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)N(C)c3c(Br)cccc31)N2
InChIKey: XCLOGNCMEDGEDU-NSWVJOTCSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.24, ALogP 3.23, HBA 6, HBD 2, PSA 91.23, QED 0.32
Compound (SMILES): CN1C(=O)/C(=C2\Nc3ccc(C(=O)O)cc3\C2=N/O)c2cccc(Br)c21
InChIKey: LAMQDGYKYXRPLW-WQGZHNTLSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.22, ALogP 3.14, HBA 5, HBD 3, PSA 102.23, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
InChIKey: CGFBWRHFCQTLBZ-WAVHTBQISA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.29, ALogP 2.35, HBA 5, HBD 4, PSA 111.02, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=C1\C(=O)Nc3c(Br)cccc31)/C2=N/O
InChIKey: CLCQMFLKNIWLFX-GUMLQISDSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.22, ALogP 3.2, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=C1\C(=O)Nc3c1cccc3C(F)(F)F)/C2=N/O
InChIKey: DFJOHBMOVLHZCW-YIYUENNCSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.32, ALogP 3.46, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
InChIKey: GGOSCGOWOVGYLY-HQMCVCOQSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 400.19, ALogP 3.11, HBA 5, HBD 4, PSA 111.02, QED 0.33
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
InChIKey: WWSYEZKLBNFKSQ-HPBCLWJWSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.29, ALogP 3.37, HBA 5, HBD 4, PSA 111.02, QED 0.34
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(CO)cc2/C1=N\O
InChIKey: JYSVYJLUHUCXPI-DTYMOMKHSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.2, ALogP 2.91, HBA 5, HBD 4, PSA 93.95, QED 0.34
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(/C=N\O)cc2/C1=N\O
InChIKey: VNKDWVYACUXTCR-OEOFUSTESA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.2, ALogP 3.22, HBA 6, HBD 4, PSA 106.31, QED 0.26
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3ccccc31)N2
InChIKey: GXMHPKLQRZFIBA-PFONDFGASA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 320.3, ALogP 2.44, HBA 5, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)O)cc2C1=O
InChIKey: XTBZMVZULARPGA-YPKPFQOOSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.28, ALogP 2.36, HBA 4, HBD 3, PSA 95.5, QED 0.7