lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: IQPRWACFMCVAAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 821.27, ALogP 4.39, HBA 16, HBD 2, PSA 214.49, QED 0.06
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: CKOIOGZBUCBMQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 835.3, ALogP 4.78, HBA 16, HBD 2, PSA 214.49, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCC#CCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: PBRVAQVSLKUOCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 831.26, ALogP 4, HBA 16, HBD 2, PSA 214.49, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCOCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: HHQCBJOVBHTNID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 851.3, ALogP 4.01, HBA 17, HBD 2, PSA 223.72, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: BVFJPTPBIZMCEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 863.35, ALogP 5.56, HBA 16, HBD 2, PSA 214.49, QED 0.04
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)NCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: MIFIGADYRUJHHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 806.26, ALogP 3.57, HBA 15, HBD 3, PSA 217.29, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)NCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: VQMLDWHHSUYPIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 820.29, ALogP 3.96, HBA 15, HBD 3, PSA 217.29, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)N5CCN(CCOc6no[n+]([O-])c6S(=O)(=O)c6ccccc6)CC5)CC4)cc3OC)ncc2Cl)c1
InChIKey: KYAXDNMYCYBVHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 875.36, ALogP 3.6, HBA 16, HBD 2, PSA 211.74, QED 0.11
Compound (SMILES): O=C(NO)c1cccc(C(=O)NCCc2ccccc2)c1
InChIKey: FIHKWEQJEDRIFS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.31, ALogP 1.78, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1cccc(C(=O)NCCc2cccnc2)c1
InChIKey: AJBSMEZQBMAOOG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 285.3, ALogP 1.17, HBA 4, HBD 3, PSA 91.32, QED 0.57
Compound (SMILES): O=C(NO)c1cccc(C(=O)NCc2ccccc2)c1
InChIKey: UXPIKCPUSKMEIH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 270.29, ALogP 1.74, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: NXHPVXNYPQJIOB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.26, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CNC(=O)c1cccc(C(=O)NO)c1
InChIKey: OTVCGIWBAYNHOW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 194.19, ALogP 0.17, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): Cc1cccc(C(=O)NO)c1
InChIKey: HMIQPPRQWABYPJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 151.16, ALogP 1.11, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(NO)c1cccc(CNc2ccccc2)c1
InChIKey: VDWLMDMXGUDBPR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 242.28, ALogP 2.42, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)NO)c1)Nc1ccccc1
InChIKey: XEHCHKBXLKRMMJ-MDZDMXLPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 282.3, ALogP 2.46, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Cl)cc1
InChIKey: SITVIGRZUIUBEV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 253.73, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Cl)nc1
InChIKey: BGFXQHQMJCEQEA-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 254.72, ALogP 1.99, HBA 4, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cnc2ccccc2c1
InChIKey: TYTHSTLCRVNEAN-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 270.33, ALogP 2.49, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: CSWXXYOKFXHTOD-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)nc1
InChIKey: PKQIBCQLDRUHEO-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 326.4, ALogP 2.91, HBA 5, HBD 0, PSA 51.66, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccccc1
InChIKey: PXVQMUATEFMGFD-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 219.28, ALogP 1.94, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: NWLAQVPLGMABHV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 1611 nM (pChEMBL 5.789999961853027)
Descriptors: MW 264.28, ALogP 1.85, HBA 5, HBD 0, PSA 72.68, QED 0.47
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cccc(N)c1
InChIKey: LPUSMQXNPXCRTA-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at (alpha4beta2)2alpha4 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 234.3, ALogP 1.52, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Br)cc1
InChIKey: SFSMPEDWDOLQDX-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human SHEP cells after 75 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 298.18, ALogP 2.7, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CSC#N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: AZPUAKGNQXURGA-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK cells co-expressing luciferase based cAMP biosensor assessed as increase in cAMP accumulation after 20 to 30 mins by luciferase reporter gene assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 489.55, ALogP 3.19, HBA 10, HBD 0, PSA 132.9, QED 0.34
Compound (SMILES): COC(=O)CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ICJYWRXMAGHSJZ-BNSSAQQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 490.51, ALogP 2.54, HBA 10, HBD 0, PSA 135.41, QED 0.34
Compound (SMILES): CCOC(=O)CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NSQSBDZVBDVMKE-KRPMOIONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.53, ALogP 2.93, HBA 10, HBD 0, PSA 135.41, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CC(=O)OC(C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JXVXRLSOUPSFOD-CRLUQUNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.59, ALogP 3.71, HBA 10, HBD 0, PSA 135.41, QED 0.31
Compound (SMILES): COC(=O)CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: FMHKFGZUARMVGD-KRPMOIONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.53, ALogP 2.93, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CCOC(=O)CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: RYHFBDJDFMAVMK-HYVGBNOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.56, ALogP 3.32, HBA 10, HBD 0, PSA 135.41, QED 0.39
Compound (SMILES): COC(=O)CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: GJIPUOVMCCRVJQ-HYVGBNOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki = 5012 nM (pChEMBL 5.300000190734863)
Descriptors: MW 518.56, ALogP 3.32, HBA 10, HBD 0, PSA 135.41, QED 0.39
Compound (SMILES): COC(=O)CCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: MVBJMVPGYUGBPI-GACSAELKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.59, ALogP 3.71, HBA 10, HBD 0, PSA 135.41, QED 0.28
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CCC(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GDKYEAHWIITRPH-BNSSAQQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 490.51, ALogP 2.85, HBA 9, HBD 1, PSA 146.41, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CCCC(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SKIZPFOCPADVDR-KRPMOIONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 504.53, ALogP 3.24, HBA 9, HBD 1, PSA 146.41, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C\C(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JFMFGZDUZDDLHF-TUYRNBNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.49, ALogP 2.62, HBA 9, HBD 1, PSA 146.41, QED 0.37
Compound (SMILES): COC(=O)/C=C/C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WBQBXUZFNGSCON-BJNOWMNCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 502.52, ALogP 2.71, HBA 10, HBD 0, PSA 135.41, QED 0.34
Compound (SMILES): CCOC(=O)/C=C/C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CTSSWDVKQDLESR-QUIMUEFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 516.54, ALogP 3.1, HBA 10, HBD 0, PSA 135.41, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2C(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: WRHDOVTVRPQHTD-RYLIGVMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.55, ALogP 3.99, HBA 9, HBD 1, PSA 146.41, QED 0.44
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: KJDMOEPAJHJNBM-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 370.84, ALogP 2.31, HBA 6, HBD 3, PSA 97.34, QED 0.65
Compound (SMILES): NC(=O)c1cnc(NC2CCNCC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: UIBANLKKSQACJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.84, ALogP 2.31, HBA 6, HBD 3, PSA 97.34, QED 0.65
Compound (SMILES): NCCCNc1ncc(C(N)=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: KMDZJODRFCWAPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 344.81, ALogP 1.91, HBA 6, HBD 3, PSA 111.33, QED 0.59
Compound (SMILES): CN[C@H]1CC[C@H](Nc2ncc(C(N)=O)n3cc(-c4ccc(Cl)cc4)nc23)CC1
InChIKey: NVNJXYOVWGMPAO-SHTZXODSSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.9, ALogP 3.09, HBA 6, HBD 3, PSA 97.34, QED 0.61
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](N)CC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: DIVVQJIIRBQSMU-HDJSIYSDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human CAMK4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.87, ALogP 2.83, HBA 6, HBD 3, PSA 111.33, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@@H](N)CC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: DIVVQJIIRBQSMU-OKILXGFUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 384.87, ALogP 2.83, HBA 6, HBD 3, PSA 111.33, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](N)CC2)c2nc(-c3ccc(Cl)c(Cl)c3)cn12
InChIKey: CXIYFBKPJSQXDU-HAQNSBGRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 419.32, ALogP 3.48, HBA 6, HBD 3, PSA 111.33, QED 0.6
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2nc(-c3ccc4ccccc4c3)cn12
InChIKey: JKFQIDJSSIINNY-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 386.46, ALogP 2.81, HBA 6, HBD 3, PSA 97.34, QED 0.5
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2nc(-c3ccc(F)cc3)cn12
InChIKey: BCBAEHQTYTYENT-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 354.39, ALogP 1.8, HBA 6, HBD 3, PSA 97.34, QED 0.66
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](N)CC2)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: LJIBANXVQNPFQL-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.87, ALogP 2.83, HBA 6, HBD 3, PSA 111.33, QED 0.64
Compound (SMILES): NC(=O)c1ncc(N[C@H]2CCCNC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: VUQDZGWRLHHYTB-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 370.84, ALogP 2.31, HBA 6, HBD 3, PSA 97.34, QED 0.65
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccccc3)ccc12
InChIKey: BTNDHWMSGWYSIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of auto-PARsylation of GST-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by LC/MS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 235.29, ALogP 3.5, HBA 1, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12
InChIKey: PPOQMSJVMJCEAI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 253.28, ALogP 3.64, HBA 1, HBD 1, PSA 32.86, QED 0.71
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccccc3Cl)ccc12
InChIKey: AHUGREKQVFSUNY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of auto-PARsylation of GST-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by LC/MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 269.73, ALogP 4.16, HBA 1, HBD 1, PSA 32.86, QED 0.71
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccc(N)cc3Cl)ccc12
InChIKey: IQDLYUBWYUECEE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of auto-PARsylation of GST-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by LC/MS analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 284.75, ALogP 3.74, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)NCCN4CCOCC4)cc3Cl)ccc12
InChIKey: QJNFNCVAIRRBKM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of auto-PARsylation of GST-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by LC/MS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.92, ALogP 3.22, HBA 4, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): COCCNC(=O)c1ccc(-c2ccc3c(C)cc(=O)[nH]c3c2)c(Cl)c1
InChIKey: BENWFAKBOBCZKA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of auto-PARsylation of GST-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by LC/MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.84, ALogP 3.53, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): N[C@@]1(C(=O)O)CC(=O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: XHBZYLUDOIQPFQ-RGDLXGNYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 assessed as inhibition of forskolin-stimulated cAMP production after 20 mins by FLIPR assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 199.16, ALogP -1.31, HBA 4, HBD 3, PSA 117.69, QED 0.51
Compound (SMILES): C=C1C[C@@](N)(C(=O)O)[C@H]2[C@@H]1[C@@H]2C(=O)O
InChIKey: OOLBYBOPYDRLHD-JXBXBTJBSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 assessed as inhibition of forskolin-stimulated cAMP production after 20 mins by FLIPR assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 197.19, ALogP -0.32, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: XMDLTKGXRPVDSY-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at mGlu3 (unknown origin)
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: XMDLTKGXRPVDSY-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at mGlu3 (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): [N-]=[N+]=N[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: OBUIZKQQNAWVEW-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 226.19, ALogP -0.2, HBA 4, HBD 3, PSA 149.38, QED 0.35
Compound (SMILES): [N-]=[N+]=N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: OBUIZKQQNAWVEW-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 assessed as inhibition of forskolin-stimulated cAMP production after 20 mins by FLIPR assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 226.19, ALogP -0.2, HBA 4, HBD 3, PSA 149.38, QED 0.35
Compound (SMILES): N[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BIHSLTSGYFDSHV-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 200.19, ALogP -1.55, HBA 4, HBD 4, PSA 126.64, QED 0.43
Compound (SMILES): N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BIHSLTSGYFDSHV-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 200.19, ALogP -1.55, HBA 4, HBD 4, PSA 126.64, QED 0.43
Compound (SMILES): CC(=O)N[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: APZIMAYYQKOWFP-OCHAIDQKSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 242.23, ALogP -1.38, HBA 4, HBD 4, PSA 129.72, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: APZIMAYYQKOWFP-ONZQZHTRSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 242.23, ALogP -1.38, HBA 4, HBD 4, PSA 129.72, QED 0.48
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: QMTVYANBFIIHRR-SEKJGCFDSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.34, ALogP 1.28, HBA 4, HBD 3, PSA 100.62, QED 0.77
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: QMTVYANBFIIHRR-VITBEWHZSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 293.34, ALogP 1.28, HBA 4, HBD 3, PSA 100.62, QED 0.77
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](F)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: WLYANNSIDDXEGE-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O
InChIKey: AKGOAAVLALZKCN-JSLVBRCRSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of PSA (unknown origin) in RPMI in presence of 1% fetal bovine serum, 1% penicillin/streptomycin, 1% L-glutamine
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 784.56
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3c(Cl)cccc3Cl)cc12
InChIKey: PKMVYECLFMXUSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.5, ALogP 6.36, HBA 5, HBD 1, PSA 68.4, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccco3)cc12
InChIKey: BSCFQWLVUOTQPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 4.01, HBA 6, HBD 1, PSA 81.54, QED 0.61
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccco3)cc12
InChIKey: BOQLWDKHJXEOTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 4.4, HBA 6, HBD 1, PSA 81.54, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccco3)cc12
InChIKey: HBXGMYPLVUUOLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.57, ALogP 4.64, HBA 6, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): COc1ccc(CN2C(=O)C(O)(C[N+](=O)[O-])c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: BKLKQXXGFNYIFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PubChem BioAssay. Discovery of Novel Positive Allosteric Modulators (PAM) of the Muscarinic Receptor M5: CRC Assay.   (Class of assay: confirmatory) 
Measurement: EC50  1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 412.32, ALogP 2.6, HBA 6, HBD 1, PSA 102.14, QED 0.58
Compound (SMILES): O=C1C(=O)N(CCOc2ccccc2)c2ccc(OC(F)(F)F)cc21
InChIKey: LSQVHDRSPDDZCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Positive allosteric modulation of rat muscarinic M3 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.28, ALogP 3.19, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C1C(=O)N(CCOc2ccc(Oc3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: PVSPFSCSQUZEEP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic M5 receptor
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 443.38, ALogP 4.99, HBA 5, HBD 0, PSA 65.07, QED 0.48
Compound (SMILES): O=C1C(=O)N(CCOc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: QZJLMAZMLHUZCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic M5 receptor
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.73, ALogP 3.85, HBA 4, HBD 0, PSA 55.84, QED 0.73
Compound (SMILES): COc1ccc(OCCN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: REARCLAUKBZRAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic M5 receptor
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 381.31, ALogP 3.2, HBA 5, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): Cc1cccc(OCCN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)c1
InChIKey: PTWBHYWMLDSMLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of human muscarinic M5 receptor
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.31, ALogP 3.5, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: GRDNLKHOGQRLIU-SANMLTNESA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta1 (unknown origin) binding to mouse OPN-HIS after 30 mins by fibronectin mediated cell adhesion assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 638.72, ALogP 3.99, HBA 9, HBD 2, PSA 145.27, QED 0.26
Compound (SMILES): Cl.OC[C@H](O)CN1[C@H](CCc2cc(F)cc(F)c2)CC[C@@H]1CCc1cc(F)cc(F)c1
InChIKey: MKNYEHAAPJPQQP-HZLAGBECSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in Sprague-Dawley rat synaptic vesicle membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.47, ALogP 3.99, HBA 3, HBD 2, PSA 43.7, QED 0.6
Compound (SMILES): COc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC)cc3)N2C[C@@H](O)CO)cc1
InChIKey: ZUFHEOXKGIZZGE-TZRRMPRUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in Sprague-Dawley rat synaptic vesicle membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): Cl.OC[C@H](O)CN1[C@H](CCc2ccccc2)CC[C@@H]1CCc1ccccc1
InChIKey: REYJDEBUUUCVQZ-HZLAGBECSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in Sprague-Dawley rat synaptic vesicle membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 353.51, ALogP 3.44, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): COc1ccccc1CC[C@@H]1CC[C@H](CCc2ccccc2OC)N1C[C@@H](O)CO.Cl
InChIKey: CSVUTNFWRAYDBG-HZLAGBECSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in Sprague-Dawley rat synaptic vesicle membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 413.56, ALogP 3.46, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): COc1cccc(CC[C@@H]2CC[C@H](CCc3cccc(OC)c3)N2C[C@@H](O)CO)c1.Cl
InChIKey: BCWVZMUGQOXTBH-HZLAGBECSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in Sprague-Dawley rat synaptic vesicle membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 413.56, ALogP 3.46, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): COc1ccc(CC[C@@H]2CC[C@H](CCc3ccc(OC)cc3)N2C[C@@H](O)CO)cc1.Cl
InChIKey: XOGVABQXFDHBIR-HZLAGBECSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in Sprague-Dawley rat synaptic vesicle membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 413.56, ALogP 3.46, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CN(C)/C=C/C(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIKey: CNWJWVMDLQKIJB-BQYQJAHWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.46, ALogP 1.37, HBA 8, HBD 3, PSA 131.41, QED 0.52
Compound (SMILES): COC(=O)c1ccccc1C(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N
InChIKey: NVCZLYKGUXMPFX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 432.48, ALogP 2.13, HBA 9, HBD 3, PSA 154.47, QED 0.4
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc2ccccc2c1
InChIKey: SUFGPCLKXWRBHX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 424.51, ALogP 3.5, HBA 7, HBD 3, PSA 128.17, QED 0.42
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XZLFNVTXAMWNAA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 510.44, ALogP 4.38, HBA 7, HBD 3, PSA 128.17, QED 0.35
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)cc1
InChIKey: MAZWTJAWJKKDKQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
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 404.47, ALogP 2.36, HBA 8, HBD 3, PSA 137.4, QED 0.54
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: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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(Nc2cccc(S(N)(=O)=O)c2)sc1C(=O)c1cccnc1
InChIKey: MLZPEXJIHRPDCE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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: P24941
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