lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
InChIKey: DUAQFJITTLWUAT-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.7, ALogP 5.99, HBA 5, HBD 1, PSA 57.7, QED 0.3
Compound (SMILES): O=C(O)c1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
InChIKey: BSMBIANOOOSMJL-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 544.68, ALogP 5.38, HBA 6, HBD 2, PSA 95, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
InChIKey: OXHNKLWZYBWYDC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 572.73, ALogP 5.86, HBA 7, HBD 1, PSA 84, QED 0.23
Compound (SMILES): CN(C)CCNC(=O)c1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
InChIKey: WPOWJOWVTRSEKV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 614.82, ALogP 4.98, HBA 7, HBD 2, PSA 90.04, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
InChIKey: FBYLWVFZBOAEKD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 578.76, ALogP 5.09, HBA 7, HBD 1, PSA 91.84, QED 0.28
Compound (SMILES): O=C(CN1CCN(c2ccncc2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: PEWAVWFWIGAPGO-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.48, ALogP 2.18, HBA 6, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): O=C(CN1CCN(c2ncccn2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: DFKCARHIJRYHHI-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 1.57, HBA 7, HBD 1, PSA 74.25, QED 0.89
Compound (SMILES): O=C(CN1CCN(c2cccnc2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: ZNQCUPUKPFSIQQ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.48, ALogP 2.18, HBA 6, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): O=C(CN1CCN(C2CCCCC2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: QTZZSNSOHAWIFR-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.54, ALogP 2.91, HBA 5, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: VGCLHCOCGHCJIJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 357.48, ALogP 2.18, HBA 6, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: XFVAEIKSXQNSQB-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.51, ALogP 2.42, HBA 5, HBD 1, PSA 65.54, QED 0.88
Compound (SMILES): O=C(CN1CCN(c2cccc(F)c2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: ZYBZLFCYXIBFJZ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 2.92, HBA 5, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: LLNAOMZWWWHDRJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.5, ALogP 2.78, HBA 5, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): Cc1ccc(N2CCN(CC(=O)Nc3nc4c(s3)CCCC4)CC2)cc1
InChIKey: RLZDEBSAGAXOQL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.52, ALogP 3.09, HBA 5, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nc2c(s1)CCC2
InChIKey: CVIGNRZDELXSSV-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 2.53, HBA 5, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nc2c(s1)CCCCC2
InChIKey: FTDOQJKKLVDXPL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.51, ALogP 3.31, HBA 5, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nc2c(o1)CCCC2
InChIKey: NUZARGRTLLDKEI-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 358.42, ALogP 2.45, HBA 5, HBD 1, PSA 61.61, QED 0.91
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nc2ccccc2s1
InChIKey: MDPOSDDTAIEHBL-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 3.2, HBA 5, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nc2c(s1)CCCC2
InChIKey: SDZUDSRDVIEZQZ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.49, ALogP 2.92, HBA 5, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): Cc1nc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)sc1C
InChIKey: BZPATJSZDVWBOE-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.45, ALogP 2.66, HBA 5, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): Cc1nc2ccccn2c1C(=O)CN1CCN(c2ccccc2)CC1
InChIKey: XYLQRPYZNRKMNE-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.42, ALogP 2.65, HBA 5, HBD 0, PSA 40.85, QED 0.69
Compound (SMILES): CC1CCc2sc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)nc2C1
InChIKey: YNBHDUGLDPPPOG-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 388.51, ALogP 3.17, HBA 5, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: VOULHARHCIQTLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 440.09, ALogP 3.75, HBA 4, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: ISKWQHYKQGPESR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.02, ALogP 4.8, HBA 3, HBD 1, PSA 74.68, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: TYCSMGJLSZYOCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.33, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: ODIGCXXQQQBPBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: MRRDXZGCMXRGFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 312.24, ALogP 2.09, HBA 5, HBD 1, PSA 117.82, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3nccnc3C2=O)cc1
InChIKey: RDIYOFSCIVXRIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 318.31, ALogP -0.08, HBA 6, HBD 1, PSA 123.32, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1
InChIKey: WFYXAVWBBGFCFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.29, ALogP -0.08, HBA 6, HBD 1, PSA 123.32, QED 0.77
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1
InChIKey: XDAJHYFGFMWBOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.22, ALogP 0.98, HBA 5, HBD 1, PSA 100.46, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: CNFAHVNPEUHGNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.4, ALogP 2.28, HBA 4, HBD 1, PSA 97.54, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: MZZZNXUNTMXPRZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.37, ALogP 2.29, HBA 4, HBD 1, PSA 97.54, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIKey: AYNHSSHRIRNWEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 268.29, ALogP -0.02, HBA 4, HBD 1, PSA 97.54, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: CXYJOKAZIWXRHN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.27, ALogP -0.01, HBA 4, HBD 1, PSA 97.54, QED 0.75
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: ZFHIOWPHEFPSPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 219.2, ALogP 1.04, HBA 3, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: DHQMCIMTRYMGID-BETUJISGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 320.37, ALogP 0.79, HBA 4, HBD 1, PSA 97.54, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: YPFHKBFGEADHCD-TXEJJXNPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.34, ALogP 0.79, HBA 4, HBD 1, PSA 97.54, QED 0.64
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: XELUDRMLYBRSSE-TXEJJXNPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.27, ALogP 1.84, HBA 3, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: RSINXGPYLWVADR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.34, ALogP 1.13, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: OIRLQQUZMRVLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 330.37, ALogP 1.44, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KQTVCJUOCVKUGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.34, ALogP 1.44, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIKey: HENFOGMTHOCWFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 281.27, ALogP 2.49, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KZMYUJCSCDCHAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 372.45, ALogP 2.43, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: ARZLYRMAMRPNLV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.42, ALogP 2.43, HBA 4, HBD 1, PSA 97.54, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIKey: QIZDHZMUNRZKRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 323.35, ALogP 3.48, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: LQCOMFWTPKKPBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.23, ALogP 2.44, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: OFKBAUDTUFJYFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 371.2, ALogP 2.44, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: YNOBZDKRXIQORN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.13, ALogP 3.49, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: QANGVWSVBMPVJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 454.12, ALogP 3.74, HBA 4, HBD 1, PSA 97.54, QED 0.43
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C(Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1
InChIKey: RYTIHZLGOCXTHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 629.69, ALogP 5.18, HBA 8, HBD 2, PSA 148.27, QED 0.18
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)Cc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: TUZWLNIKNHVTEJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 737.63, ALogP 6.96, HBA 8, HBD 2, PSA 148.27, QED 0.1
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)C(Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1
InChIKey: BIUBEXLIOLBQRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 681.86, ALogP 7.76, HBA 6, HBD 2, PSA 129.81, QED 0.14
Compound (SMILES): O=C(O)CN(CC(=O)O)S(=O)(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: CKLBEJDEOIQWOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 505.46, ALogP 0.94, HBA 8, HBD 4, PSA 204.41, QED 0.29
Compound (SMILES): Cc1ccc(NS(=O)(=O)C(Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1
InChIKey: WTGXYJCJZLRDEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 479.51, ALogP 3.89, HBA 6, HBD 3, PSA 138.6, QED 0.34
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: NYOWHLFZRKAXFQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 533.48, ALogP 4.6, HBA 6, HBD 3, PSA 138.6, QED 0.3
Compound (SMILES): COc1ccc(NS(=O)(=O)C(Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1
InChIKey: GWJYQDLLRWEELL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 495.51, ALogP 3.59, HBA 7, HBD 3, PSA 147.83, QED 0.31
Compound (SMILES): CC(C)Oc1ccc(NS(=O)(=O)C(Cc2ccc(NC(=O)C(=O)O)cc2)c2nc3ccccc3o2)cc1
InChIKey: CYEDVATYPJMRNV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 523.57, ALogP 4.36, HBA 7, HBD 3, PSA 147.83, QED 0.27
Compound (SMILES): CC(=O)NS(=O)(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: WQDHPFPKNCWHIS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 86500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 431.43, ALogP 1.6, HBA 7, HBD 3, PSA 155.67, QED 0.5
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: KFMRBVMJRRFUHY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 527.94, ALogP 3.55, HBA 7, HBD 3, PSA 155.67, QED 0.31
Compound (SMILES): CCc1cc(CN(C(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: FIIWBWXTPJUZGG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 649.65, ALogP 4.11, HBA 9, HBD 4, PSA 200.08, QED 0.12
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: QYVDEYRBQUXSCR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 573.6, ALogP 2.61, HBA 9, HBD 5, PSA 189.59, QED 0.14
Compound (SMILES): Nc1ccc(C(=O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)cc1
InChIKey: APHMNVQVHUQTMQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.46, ALogP 1.93, HBA 8, HBD 4, PSA 154.19, QED 0.38
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccc(Cl)c1
InChIKey: CAUQUWCCZKCSGS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.89, ALogP 3, HBA 7, HBD 3, PSA 128.17, QED 0.56
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: MJQJZIFYLHKLRH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): NC(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIKey: NYEMVPGQXLAKEH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 313.36, ALogP 0.22, HBA 7, HBD 4, PSA 154.19, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIKey: MVVLOKWZBCMJJG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 388.47, ALogP 2.66, HBA 7, HBD 3, PSA 128.17, QED 0.58
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccc(O)c1
InChIKey: NLJDTIKYZFFWOD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.45, ALogP 2.05, HBA 8, HBD 4, PSA 148.4, QED 0.49
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)C1CCCCC1
InChIKey: OHJQDFMOZCZJJY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.5, ALogP 2.88, HBA 7, HBD 3, PSA 128.17, QED 0.68
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: UOERTPBGHFVTHS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.44, ALogP 3.37, HBA 7, HBD 3, PSA 128.17, QED 0.52
Compound (SMILES): COc1cccc(C(=O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)c1
InChIKey: WGWGFHMTAVZKKS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 2.36, HBA 8, HBD 3, PSA 137.4, QED 0.54
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1
InChIKey: SIHPQWGESUQLJI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.45, ALogP 2.35, HBA 7, HBD 3, PSA 128.17, QED 0.59
Compound (SMILES): Nc1cccc(C(=O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)c1
InChIKey: XNRIWHPUEZHUFJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.46, ALogP 1.93, HBA 8, HBD 4, PSA 154.19, QED 0.38
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: AIINAKYQKGXDFN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.53, ALogP 0.99, HBA 9, HBD 4, PSA 188.33, QED 0.4
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: UNSUKTMPEHFJHC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccc(F)c1
InChIKey: CJQHODVHGDYGJK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.44, ALogP 2.49, HBA 7, HBD 3, PSA 128.17, QED 0.57
Compound (SMILES): Nc1nc(NC2CCNCC2)sc1C(=O)c1cccnc1
InChIKey: LUOHMPYWZZBJBQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 303.39, ALogP 1.52, HBA 7, HBD 3, PSA 92.93, QED 0.74
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JXJHPQHLHQTQQI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)-mediated phosphorylation of peptide substrate incubated for 15 mins prior to substrate addition measured after 90 mins by P33-radiolabeled assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): Nc1nc(Nc2cccc(S(N)(=O)=O)c2)sc1C(=O)c1cccnc1
InChIKey: MLZPEXJIHRPDCE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 375.44, ALogP 1.74, HBA 8, HBD 3, PSA 141.06, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2nc(N)c(C(=O)c3cccnc3)s2)CC1
InChIKey: AKVVHAABPCRHBK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 403.51, ALogP 3.16, HBA 8, HBD 2, PSA 110.44, QED 0.75
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)O)cc2)sc1C(=O)c1cccnc1
InChIKey: GCUAWHJDWUEGRV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.36, ALogP 2.79, HBA 7, HBD 3, PSA 118.2, QED 0.61
Compound (SMILES): Nc1nc(NC2CCCCC2)sc1C(=O)c1cccnc1
InChIKey: GAZJAWWHSQBFHM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 302.4, ALogP 3.1, HBA 6, HBD 2, PSA 80.9, QED 0.85
Compound (SMILES): N#Cc1ccc(Nc2nc(N)c(C(=O)c3cccnc3)s2)cc1
InChIKey: YMMGLOXZNPWOCO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.37, ALogP 2.97, HBA 7, HBD 2, PSA 104.69, QED 0.72
Compound (SMILES): CC(C)Nc1nc(N)c(C(=O)c2cccnc2)s1
InChIKey: PDIHMNDWUQWWNQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 262.34, ALogP 2.17, HBA 6, HBD 2, PSA 80.9, QED 0.83
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccc2ccccc2c1
InChIKey: RKBALHPGBQMZOG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.43, ALogP 4.85, HBA 5, HBD 2, PSA 68.01, QED 0.52
Compound (SMILES): NC(=O)c1sc(Nc2ccccc2)nc1N
InChIKey: NLHYHLPSUOFMHW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.28, ALogP 1.57, HBA 5, HBD 3, PSA 94.03, QED 0.75
Compound (SMILES): CC(=O)c1sc(Nc2ccccc2)nc1N
InChIKey: ZYCCMMGEMIRHJZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.3, ALogP 2.67, HBA 5, HBD 2, PSA 68.01, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(Nc2ccccc2)nc1N
InChIKey: STKGEEBMWXDXRU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.32, ALogP 2.65, HBA 6, HBD 2, PSA 77.24, QED 0.83
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: DMSXJUBZGKCYAA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.36, ALogP 4.72, HBA 5, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1cccc(Cl)c1
InChIKey: WHKVODLAPOJCFP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 329.81, ALogP 4.35, HBA 5, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WLADIMQEJMEUMS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.36, ALogP 5.74, HBA 5, HBD 2, PSA 68.01, QED 0.41
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccc(F)cc1
InChIKey: MBWDTZNLSGZQED-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.36, ALogP 3.84, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1cccc(F)c1
InChIKey: FKVUXPCXYYHCAR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.36, ALogP 3.84, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ACIOMPFLDCPKIS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.36, ALogP 3.61, HBA 7, HBD 2, PSA 111.15, QED 0.42
Compound (SMILES): CCNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: DOPTXFSKHKVWMK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 247.32, ALogP 2.39, HBA 5, HBD 2, PSA 68.01, QED 0.81
Compound (SMILES): Nc1nc(Nc2ccc(C(F)(F)F)cc2)sc1C(=O)c1ccccc1
InChIKey: UGWSXXUCHWBRTD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.36, ALogP 4.72, HBA 5, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1cccnc1
InChIKey: LERGLIZTDGVNRO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 296.36, ALogP 3.09, HBA 6, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): C=C(C)CNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: FPBUEKSQSDLVFK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 273.36, ALogP 2.94, HBA 5, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)sc1C(=O)c1ccccc1
InChIKey: CGDCHWZCEONCMK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 313.36, ALogP 3.84, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): CCCNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: HJFCSWBVMGVXBB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 261.35, ALogP 2.78, HBA 5, HBD 2, PSA 68.01, QED 0.81
Compound (SMILES): CC(C)Nc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: WHJIFFVMTRXENN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.35, ALogP 2.78, HBA 5, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc(Cl)cc2)s1
InChIKey: OXSYOKCBQRBLKB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.78, ALogP 3.21, HBA 5, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Nc1nc(NC2CCCCC2)sc1C(=O)c1ccccc1
InChIKey: RCCLYTUAYRTNGO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.42, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc(F)cc2)s1
InChIKey: IIUFWBNDVWZKRM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.32, ALogP 2.69, HBA 5, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): C=CCNc1nc(N)c(C(C)=O)s1
InChIKey: ZZPFVNVICAHLKV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.26, ALogP 1.53, HBA 5, HBD 2, PSA 68.01, QED 0.57
Compound (SMILES): C=CCNc1nc(N)c(C(=O)Nc2cc(C)no2)s1
InChIKey: RSTVRLVBFIBKBZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.32, ALogP 1.87, HBA 7, HBD 3, PSA 106.07, QED 0.72
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccncc2)s1
InChIKey: JYLDWTJXERPEGH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 260.32, ALogP 1.95, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): C=CCNc1nc(N)c(C(=O)C(C)(C)C)s1
InChIKey: PLQYNFCLDJYGTQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.34, ALogP 2.55, HBA 5, HBD 2, PSA 68.01, QED 0.63
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: WEMUQGJPZVPURD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 304.33, ALogP 2.46, HBA 7, HBD 2, PSA 111.15, QED 0.37
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc(C)cc2)s1
InChIKey: UHCJHGGLQLTCRP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 273.36, ALogP 2.86, HBA 5, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccccn2)s1
InChIKey: UJHTWFHWKSDNFF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 260.32, ALogP 1.95, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc(OC)cc2)s1
InChIKey: VGGZUNCSIPNVBQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 289.36, ALogP 2.56, HBA 6, HBD 2, PSA 77.24, QED 0.63
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc(Cl)s2)s1
InChIKey: KOFQZAVTXLVRJI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 299.81, ALogP 3.27, HBA 6, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2cccnc2)s1
InChIKey: QNNXJIYSLIKTDV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 260.32, ALogP 1.95, HBA 6, HBD 2, PSA 80.9, QED 0.63
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc3ccccc3c2)s1
InChIKey: NWVQKPQYUAHOFK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.39, ALogP 3.71, HBA 5, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: NJWGWVLFRYCKGD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 259.33, ALogP 2.55, HBA 5, HBD 2, PSA 68.01, QED 0.64
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2cccc([N+](=O)[O-])c2)s1
InChIKey: LDOOUPSIRAPDLT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 304.33, ALogP 2.46, HBA 7, HBD 2, PSA 111.15, QED 0.37
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccnc1
InChIKey: ZDFKJVWFYGHALK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by P33-radiolabeled assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 375.44, ALogP 1.74, HBA 8, HBD 3, PSA 141.06, QED 0.58
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N)c(C(=O)c3cccnc3)s2)cc1
InChIKey: LWEUMOYBSFDLPX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.38, ALogP 2.19, HBA 7, HBD 3, PSA 123.99, QED 0.61