lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)C2CCC(F)(F)CC2)CC1
InChIKey: BCTHVHCUWYGJKE-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.43, ALogP 2.86, HBA 4, HBD 3, PSA 96.11, QED 0.73
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)C2CCOCC2)CC1
InChIKey: QIEFQCNWXLTEAU-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 350.42, ALogP 1.46, HBA 5, HBD 3, PSA 105.34, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)Cc2ccccc2F)CC1
InChIKey: IZJDKDDRAYOTGH-HDJSIYSDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 374.42, ALogP 2.42, HBA 4, HBD 3, PSA 96.11, QED 0.72
Compound (SMILES): COc1ccccc1CC(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@H](OC)CC1
InChIKey: YTFORVXPFIUVAF-SHTZXODSSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.45, ALogP 2.29, HBA 5, HBD 3, PSA 105.34, QED 0.68
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)Cc2c(Cl)cccc2Cl)CC1
InChIKey: HDOIATBUQVHXDJ-HAQNSBGRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.32, ALogP 3.59, HBA 4, HBD 3, PSA 96.11, QED 0.66
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccccc2)CC1
InChIKey: VPYBJHYVRIXQPO-HDJSIYSDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 342.4, ALogP 2.35, HBA 4, HBD 3, PSA 96.11, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccccc2F)CC1
InChIKey: NVMFUMAPEQWKHK-HAQNSBGRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.39, ALogP 2.49, HBA 4, HBD 3, PSA 96.11, QED 0.76
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: MVCZXGIDNIHVFS-HAQNSBGRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.4, ALogP 3.37, HBA 4, HBD 3, PSA 96.11, QED 0.7
Compound (SMILES): CCc1ccccc1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@H](OC)CC1
InChIKey: PNKAKGKYAQLZIY-SHTZXODSSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.45, ALogP 2.91, HBA 4, HBD 3, PSA 96.11, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@H](OC)CC1
InChIKey: GCKUEWBVSJWQMM-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.43, ALogP 2.36, HBA 5, HBD 3, PSA 105.34, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccccc2Nc2ccccc2)CC1
InChIKey: QTSSRGDJHWGQHI-IYARVYRRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 4.09, HBA 5, HBD 4, PSA 108.14, QED 0.45
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccccc2Nc2cccc(C)c2C)CC1
InChIKey: POLVSVXQURZBBJ-WGSAOQKQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.57, ALogP 4.71, HBA 5, HBD 4, PSA 108.14, QED 0.41
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@H](OC)CC1
InChIKey: LFOUNMWLSVHIGS-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.45, ALogP 2.37, HBA 6, HBD 3, PSA 114.57, QED 0.66
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2c[nH]nc2C(=O)N[C@H]2CC[C@H](OC)CC2)c(OC)c1
InChIKey: IJYCUHJDYAFEOT-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.48, ALogP 2.38, HBA 7, HBD 3, PSA 123.8, QED 0.58
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(F)cc2F)CC1
InChIKey: MELJGOLOOISDFL-HAQNSBGRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.38, ALogP 2.63, HBA 4, HBD 3, PSA 96.11, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2cc(F)cc(F)c2)CC1
InChIKey: YJJDDPYPOWWODL-HDJSIYSDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.38, ALogP 2.63, HBA 4, HBD 3, PSA 96.11, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: DWZPGUPBWKJZDM-HDJSIYSDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.29, ALogP 3.66, HBA 4, HBD 3, PSA 96.11, QED 0.7
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(OC(F)F)cc2)CC1
InChIKey: GDUUTLYCUXTGQM-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.41, ALogP 2.95, HBA 5, HBD 3, PSA 105.34, QED 0.65
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(N3CCCC3)cc2)CC1
InChIKey: GIBVDDSKHMENQW-SAABIXHNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.51, ALogP 2.95, HBA 5, HBD 3, PSA 99.35, QED 0.68
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(N3CCN(C)CC3)cc2)CC1
InChIKey: VSKLRMDMJHGXAU-UAPYVXQJSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 2.1, HBA 6, HBD 3, PSA 102.59, QED 0.64
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2cc3ccccn3n2)CC1
InChIKey: HQLLBNGXUFAPMX-MQMHXKEQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 382.42, ALogP 2, HBA 6, HBD 3, PSA 113.41, QED 0.62
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2cnc3ccccn23)CC1
InChIKey: GFFUGGBKTULFNJ-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.42, ALogP 2, HBA 6, HBD 3, PSA 113.41, QED 0.62
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2c(C)nc3ccccn23)CC1
InChIKey: QEHNJBXQNRKLAX-HDJSIYSDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.45, ALogP 2.31, HBA 6, HBD 3, PSA 113.41, QED 0.61
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(-c3ccccc3)o2)CC1
InChIKey: FHLJVZAGXXPSEH-WKILWMFISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.46, ALogP 3.61, HBA 5, HBD 3, PSA 109.25, QED 0.58
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ncoc2-c2ccccc2)CC1
InChIKey: MLJSTZOBGVWFLQ-SHTZXODSSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 409.45, ALogP 3, HBA 6, HBD 3, PSA 122.14, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CC1
InChIKey: FCKZDUKVAZTJNK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 1.57, HBA 5, HBD 3, PSA 105.34, QED 0.75
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCC1
InChIKey: JUWGHVCIMRIFQO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.37, ALogP 1.96, HBA 5, HBD 3, PSA 105.34, QED 0.74
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCCCC1
InChIKey: RRYFECCPZIZXEK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.43, ALogP 2.74, HBA 5, HBD 3, PSA 105.34, QED 0.72
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCCCCC1
InChIKey: XVHXYPREJYNIQE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.45, ALogP 3.13, HBA 5, HBD 3, PSA 105.34, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CC2CCC1C2
InChIKey: ZCBNOXHHXGWGMW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 2.6, HBA 5, HBD 3, PSA 105.34, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NN1CCOCC1
InChIKey: SCPYANGFILNQRM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 0.66, HBA 7, HBD 3, PSA 117.81, QED 0.68
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCc1ccccc1
InChIKey: SVFNNPBKOCDODT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 2.61, HBA 5, HBD 3, PSA 105.34, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCc1ccccn1
InChIKey: QMHDOQLIVAHCCU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 2, HBA 6, HBD 3, PSA 118.23, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCc1ncccc1C
InChIKey: FGSXBNALMJRFIO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 2.31, HBA 6, HBD 3, PSA 118.23, QED 0.56
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)Nc1ccccc1
InChIKey: UMGIDNPHGAJLAN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.38, ALogP 2.93, HBA 5, HBD 3, PSA 105.34, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)Nc1ccncc1
InChIKey: HVRUFPHUFGFCRX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.37, ALogP 2.33, HBA 6, HBD 3, PSA 118.23, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)Nc1ccccn1
InChIKey: WCVCWAQJIQBEBG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.37, ALogP 2.33, HBA 6, HBD 3, PSA 118.23, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: OLFNGLQBEZYICE-HAQNSBGRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.42, ALogP 1.71, HBA 6, HBD 4, PSA 125.57, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCC(C)CC1
InChIKey: ITNLMOLGRLALKQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 4800 nM (pChEMBL 5.318999767303467)
Descriptors: MW 386.45, ALogP 2.99, HBA 5, HBD 3, PSA 105.34, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: HPXRZQICQXFGFT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 473.53, ALogP 2.81, HBA 7, HBD 3, PSA 134.88, QED 0.59
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: AVDPZTAJYKVDBQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 2.68, HBA 6, HBD 3, PSA 108.58, QED 0.49
Compound (SMILES): COCCNC(=O)c1n[nH]cc1NC(=O)c1c(OC)cccc1OC
InChIKey: FLDSZPYCDPPFIH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 1.06, HBA 6, HBD 3, PSA 114.57, QED 0.61
Compound (SMILES): CCCCCNC(=O)c1n[nH]cc1NC(=O)c1c(OC)cccc1OC
InChIKey: NBQJSDZRPFLUGK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 360.41, ALogP 2.6, HBA 5, HBD 3, PSA 105.34, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCCCOC(C)C
InChIKey: DEDDSEFDSDYLPC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 2.22, HBA 6, HBD 3, PSA 114.57, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCCCN(C)C
InChIKey: SMJXTJQOTKCOEN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 1.36, HBA 6, HBD 3, PSA 108.58, QED 0.57
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCCN1CCCC1
InChIKey: NCFYJNPNQNEPRW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 1.5, HBA 6, HBD 3, PSA 108.58, QED 0.63
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCCN1CCOCC1
InChIKey: NQLZEAYJHRFSCQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 0.74, HBA 7, HBD 3, PSA 117.81, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)O
InChIKey: KWLUBAIPGBORKL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.26, ALogP 1.38, HBA 5, HBD 3, PSA 113.54, QED 0.77
Compound (SMILES): COC(=O)c1n[nH]cc1NC(=O)c1c(OC)cccc1OC
InChIKey: PTYRPMRTFPBESU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.29, ALogP 1.47, HBA 6, HBD 2, PSA 102.54, QED 0.81
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIKey: CXXTWUWDVIYTID-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 571.58, ALogP 5.24, HBA 8, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)oc3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: PWPMKDORTALZSG-XZWHSSHBSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 856.62, ALogP 4.14, HBA 10, HBD 4, PSA 179.27, QED 0.15
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C)c1O
InChIKey: HTLWMOKBJQKDIJ-WJOKGBTCSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 633.79, ALogP 3.93, HBA 7, HBD 2, PSA 114.89, QED 0.5
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: MAZJNLNOQXQFPU-HNNXBMFYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 428.56, ALogP 3.27, HBA 6, HBD 2, PSA 103.87, QED 0.65
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: ZNUDIRQIKWXZKY-VIFPVBQESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.39, ALogP 0.5, HBA 5, HBD 3, PSA 120.08, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: SBOHKFPSDBFHCW-NSHDSACASA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 366.45, ALogP 1.28, HBA 5, HBD 3, PSA 120.08, QED 0.74
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: UTTDMGAEOAWZGU-LBPRGKRZSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 380.47, ALogP 1.53, HBA 5, HBD 3, PSA 120.08, QED 0.73
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: NTPSGWBTLNGXPM-LBPRGKRZSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 394.5, ALogP 1.92, HBA 5, HBD 3, PSA 120.08, QED 0.73
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: MPRVKQCCPMDUCZ-STQMWFEESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 394.5, ALogP 1.78, HBA 5, HBD 3, PSA 120.08, QED 0.71
Compound (SMILES): N#CCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: PLRGDPPEBDGPBL-ZDUSSCGKSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 397.46, ALogP 1.75, HBA 7, HBD 2, PSA 127.66, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: WFOJKBCSVXKTOA-HNNXBMFYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.64
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: MAZJNLNOQXQFPU-HNNXBMFYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 428.56, ALogP 3.27, HBA 6, HBD 2, PSA 103.87, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: AEYKDHHKLLLVCG-HOTGVXAUSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.56, ALogP 3.13, HBA 6, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: ZNUDIRQIKWXZKY-VIFPVBQESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 338.39, ALogP 0.5, HBA 5, HBD 3, PSA 120.08, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: SBOHKFPSDBFHCW-NSHDSACASA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 2865 nM (pChEMBL 5.539999961853027)
Descriptors: MW 366.45, ALogP 1.28, HBA 5, HBD 3, PSA 120.08, QED 0.74
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: UTTDMGAEOAWZGU-LBPRGKRZSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.47, ALogP 1.53, HBA 5, HBD 3, PSA 120.08, QED 0.73
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: NTPSGWBTLNGXPM-LBPRGKRZSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 394.5, ALogP 1.92, HBA 5, HBD 3, PSA 120.08, QED 0.73
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: MPRVKQCCPMDUCZ-STQMWFEESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 394.5, ALogP 1.78, HBA 5, HBD 3, PSA 120.08, QED 0.71
Compound (SMILES): N#CCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: PLRGDPPEBDGPBL-ZDUSSCGKSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.46, ALogP 1.75, HBA 7, HBD 2, PSA 127.66, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: WFOJKBCSVXKTOA-HNNXBMFYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 6945 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.64
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: AEYKDHHKLLLVCG-HOTGVXAUSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.56, ALogP 3.13, HBA 6, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): Cl.OCC1(c2ccc(Cl)c(Cl)c2)CCCNCC1
InChIKey: KETAPAGKHJIKAN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 274.19, ALogP 3, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): Cl.OCC1(c2ccc(Cl)c(Cl)c2)CCNCCO1
InChIKey: OPTPKUISFYHAGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.16, ALogP 2.19, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): CCN1/C(=C/C=C/c2sc3ccc(OCCCO[N+](=O)[O-])cc3[n+]2CC)Sc2ccc(OCCCO[N+](=O)[O-])cc21.O=S(=O)([O-])C(F)(F)F
InChIKey: IOSAYCASMYPAHW-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 40) (unknown origin) aggregation assessed as amount of fibrils formation at 100 uM after 2 hrs by thioflavin T based spectrofluorimetric method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 603.7, ALogP 5.65, HBA 11, HBD 0, PSA 130.32, QED 0.09
Compound (SMILES): CCN1/C(=C/C=C/c2sc3ccc(OCc4no[n+]([O-])c4C(N)=O)cc3[n+]2CC)Sc2ccc(OCc3no[n+]([O-])c3C(N)=O)cc21.O=S(=O)([O-])C(F)(F)F
InChIKey: ULKHXLMZWYNPGR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 40) (unknown origin) aggregation assessed as amount of fibrils formation at 100 uM after 2 hrs by thioflavin T based spectrofluorimetric method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 679.72, ALogP 2.29, HBA 13, HBD 2, PSA 217.7, QED 0.14
Compound (SMILES): CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccc(OCCCO[N+](=O)[O-])cc21.[I-]
InChIKey: SNNFXBYLTLRQHE-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation assessed as amount of fibrils formation after 2 hrs by thioflavin T based spectrofluorimetric method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 484.62, ALogP 5.67, HBA 7, HBD 0, PSA 68.72, QED 0.16
Compound (SMILES): CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccc(Oc3no[n+]([O-])c3-c3ccccc3)cc21.[I-]
InChIKey: HKDDKYYYIPTDHA-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation assessed as amount of fibrils formation after 2 hrs by thioflavin T based spectrofluorimetric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 541.68, ALogP 6.78, HBA 7, HBD 0, PSA 69.32, QED 0.17
Compound (SMILES): CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccc(OCc3no[n+]([O-])c3C(N)=O)cc21.[I-]
InChIKey: WLPBPUJPRMNVCO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 40) (unknown origin) aggregation assessed as amount of fibrils formation at 100 uM after 2 hrs by thioflavin T based spectrofluorimetric method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 522.63, ALogP 3.99, HBA 8, HBD 1, PSA 112.41, QED 0.27
Compound (SMILES): CCCOc1ccc2c(c1)N(CC)/C(=C/C=C/c1sc3ccccc3[n+]1CC)S2.[I-]
InChIKey: QSXBGTPRCLHYBG-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation assessed as amount of fibrils formation after 2 hrs by thioflavin T based spectrofluorimetric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.63, ALogP 6.48, HBA 4, HBD 0, PSA 16.35, QED 0.4
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4ccccc4)cc3)s2)cc(N2CCN(C)CC2)n1
InChIKey: ADLODFKELCDENP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.63, ALogP 5.05, HBA 8, HBD 3, PSA 98.31, QED 0.34
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4ccccc4)cc3)s2)cc(N2CCC(N)CC2)n1
InChIKey: VFXYUDAAKURMHR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.63, ALogP 5.22, HBA 8, HBD 4, PSA 121.09, QED 0.29
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4)s3)nc(C)n2)CC1
InChIKey: GYQLUHTWPIEBEW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 549.1, ALogP 6.09, HBA 8, HBD 3, PSA 98.31, QED 0.26
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)s2)cc(N2CCNCC2)n1
InChIKey: SSDXFFVYCHJSHO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 521.05, ALogP 5.36, HBA 8, HBD 4, PSA 107.1, QED 0.27
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C)on4)cc3)s2)cc(N2CCN(C)CC2)n1
InChIKey: GKJQWSMDZOJDIN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 505.61, ALogP 4.34, HBA 10, HBD 3, PSA 124.34, QED 0.35
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(C)CC5)nc(C)n4)s3)cc2)no1
InChIKey: ZJXBNNBYIKZSJP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 519.64, ALogP 4.6, HBA 10, HBD 3, PSA 124.34, QED 0.32
Compound (SMILES): CCCCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(C)CC5)nc(C)n4)s3)cc2)no1
InChIKey: QQHUJDHUHXTNQO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 547.69, ALogP 5.38, HBA 10, HBD 3, PSA 124.34, QED 0.25
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)cc2)no1
InChIKey: DXJBIXWCJZKEHQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD F691L mutant (unknown origin) phosphorylation expressed in HEK293T cells preincubated for 1 hr followed by FLT3 ligand addition for 5 mins by Western blot analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.66, ALogP 4.99, HBA 10, HBD 3, PSA 124.34, QED 0.29
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCC(N)C5)nc(C)n4)s3)cc2)no1
InChIKey: DUHSHOMFAWSMPC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 505.61, ALogP 4.38, HBA 10, HBD 4, PSA 147.12, QED 0.29
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)Nc5cc(C6CC6)on5)cc4)s3)nc(C)n2)CC1
InChIKey: GCPZPTPTTRYEEE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 545.67, ALogP 5.3, HBA 10, HBD 3, PSA 124.34, QED 0.27
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1
InChIKey: ZFPXSZDEOYAFBZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) expressed in baculovirus infected Sf9 insect cells assessed as decrease in poly (Glu,Tyr) 4:1 phosphorylation measured after 150 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 535.7, ALogP 4.59, HBA 9, HBD 2, PSA 103.35, QED 0.34
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)OCc5ccccc5)cc4)s3)nc(C)n2)CC1
InChIKey: KUYVQTSLRTWYEA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 529.67, ALogP 5.54, HBA 9, HBD 2, PSA 95.51, QED 0.31
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1
InChIKey: BLHRYSFUVASEBI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 499.64, ALogP 5.05, HBA 8, HBD 2, PSA 86.28, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cnc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)s3)cc2)no1
InChIKey: BRQRIWCNAPETPD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 548.63, ALogP 4.71, HBA 9, HBD 3, PSA 130.85, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cnc3cccnn23)cc1
InChIKey: MQYFWJMKSXCPMH-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by fluorogenic substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 412.45, ALogP 2.89, HBA 6, HBD 3, PSA 114.41, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCNC(=O)/C=C/c2cnc3cccnn23)cc1
InChIKey: QACGNCHRUGGRDV-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by fluorogenic substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 426.48, ALogP 2.94, HBA 6, HBD 3, PSA 114.41, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cnc3ccccn23)cc1
InChIKey: BEXLHXBJDKXXPK-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by fluorogenic substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.47, ALogP 3.5, HBA 5, HBD 3, PSA 101.52, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCNC(=O)/C=C/c2cnc3ccccn23)cc1
InChIKey: RAJDPDRTHFGZDV-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by fluorogenic substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.49, ALogP 3.54, HBA 5, HBD 3, PSA 101.52, QED 0.31
Compound (SMILES): Cc1nc2ccccn2c1/C=C/C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: IVXFJQFKGNUDLI-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by fluorogenic substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 425.49, ALogP 3.81, HBA 5, HBD 3, PSA 101.52, QED 0.32
Compound (SMILES): Cc1nc2ccccn2c1/C=C/C(=O)NCCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: DYIZONIZSVWFND-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by fluorogenic substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 439.52, ALogP 3.85, HBA 5, HBD 3, PSA 101.52, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)/C=C/c2c[nH]c3ccccc23)cc1
InChIKey: YWXHMUDIHPQFMB-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by fluorogenic substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.48, ALogP 4.33, HBA 3, HBD 4, PSA 100.01, QED 0.28
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCNC(=O)/C=C/c2c[nH]c3ccccc23)cc1
InChIKey: SAMAUVZSGFBMKG-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by fluorogenic substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 424.5, ALogP 4.37, HBA 3, HBD 4, PSA 100.01, QED 0.26
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cnc3cccnn23)cc1
InChIKey: MBNHYMPDCHKXMB-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by fluorogenic substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 430.44, ALogP 3.03, HBA 6, HBD 3, PSA 114.41, QED 0.32
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cnc3cccnn23)cc1
InChIKey: JQIKWWDILLKJPS-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by fluorogenic substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 430.44, ALogP 3.03, HBA 6, HBD 3, PSA 114.41, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(C#N)c2)no1
InChIKey: HRAIGNKXVSENQO-KGENOOAVSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 321.34, ALogP 3.02, HBA 7, HBD 1, PSA 115.07, QED 0.53
Compound (SMILES): Cc1cccc(N/N=C(\C#N)C(=O)c2cc(C(C)(C)C)on2)c1
InChIKey: HUUSEJULQRAJKT-XSFVSMFZSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.36, ALogP 3.45, HBA 6, HBD 1, PSA 91.28, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(Cl)ccc2Cl)no1
InChIKey: PKUGIQHQVVQVKH-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 365.22, ALogP 4.45, HBA 6, HBD 1, PSA 91.28, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)no1
InChIKey: XCBFEZRMLYPSFY-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 365.22, ALogP 4.45, HBA 6, HBD 1, PSA 91.28, QED 0.49