lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: XXBXRJDBCMCGGD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.4, ALogP 3.95, HBA 3, HBD 1, PSA 71.44, QED 0.74
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)CF)cc2)cc1
InChIKey: CREFCFAJHQSGNR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 427.45, ALogP 3.72, HBA 4, HBD 2, PSA 100.54, QED 0.6
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: YEKVAIMYYCZDLI-MCPYQZEQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of fluorescein-labeled 25-hydroxycholesterol from human RORgammat LBD (262-518) Escherichia coli BL21(DE3) after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.52, ALogP 4.16, HBA 6, HBD 1, PSA 77.46, QED 0.73
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cnco1)CC3
InChIKey: NMJMSKLEZGNFJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.39, ALogP 2.47, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cscn1)CC3
InChIKey: KFUGNQAXLKYRFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.45, ALogP 2.94, HBA 6, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cnc[nH]1)CC3
InChIKey: HCQFHRLKBNOPPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 299.4, ALogP 2.2, HBA 5, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ncon1)CC3
InChIKey: FYQHJBWTSJMLHO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.37, ALogP 1.86, HBA 7, HBD 1, PSA 81.07, QED 0.78
Compound (SMILES): Cn1cc(CN2CCc3cc4nc(N)sc4cc3CC2)cn1
InChIKey: MGAPVOBBWDUNPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 313.43, ALogP 2.21, HBA 6, HBD 1, PSA 59.97, QED 0.79
Compound (SMILES): Cn1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)n1
InChIKey: NCWVNDFDZCITBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 313.43, ALogP 2.21, HBA 6, HBD 1, PSA 59.97, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(CCO)CC3
InChIKey: XHEBHLZOXYYZHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 263.37, ALogP 1.27, HBA 5, HBD 2, PSA 62.38, QED 0.86
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(C(=O)c1ccccc1)CC3
InChIKey: PKCKYGUNWTVCMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.42, ALogP 3.12, HBA 4, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ccccc1)CC3
InChIKey: RRGCMCQNBGLNIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.44, ALogP 3.48, HBA 4, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ccc(F)cc1)CC3
InChIKey: MKDLXJCYMYXNFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 327.43, ALogP 3.62, HBA 4, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cccc(F)c1)CC3
InChIKey: JGVMWDMAURDGRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.43, ALogP 3.62, HBA 4, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): COc1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1
InChIKey: PSUZWXPLCPNBMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): COc1cccc(CN2CCc3cc4nc(N)sc4cc3CC2)c1
InChIKey: BZZOYRXQTHGWNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1
InChIKey: DJFZOPTYMZKMLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.52, ALogP 3.18, HBA 5, HBD 1, PSA 62.46, QED 0.76
Compound (SMILES): CN(C)C(=O)c1cccc(CN2CCc3cc4nc(N)sc4cc3CC2)c1
InChIKey: QYXHDXVSRFUNRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.52, ALogP 3.18, HBA 5, HBD 1, PSA 62.46, QED 0.76
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ccccn1)CC3
InChIKey: AXPYIOMRILIFDB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1cccnc1)CC3
InChIKey: JPKHZHOYEQNEDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(Cc1ccncc1)CC3
InChIKey: BRTSZCMNYQGHSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): CCN[C@@H]1Cc2cc3nc(N)sc3cc2C1
InChIKey: GTXFOEHPKNATLV-SECBINFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 233.34, ALogP 1.96, HBA 4, HBD 2, PSA 50.94, QED 0.83
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCNCC3
InChIKey: LHRPHLZKEFNWMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 219.31, ALogP 1.57, HBA 4, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): CN1CCc2cc3nc(N)sc3cc2CC1
InChIKey: CVHMNBOWZFIXEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 233.34, ALogP 1.91, HBA 4, HBD 1, PSA 42.15, QED 0.76
Compound (SMILES): CCN1CCc2cc3nc(N)sc3cc2CC1
InChIKey: JWBVNNFHWXWIGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 247.37, ALogP 2.3, HBA 4, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(C1CC1)CC3
InChIKey: OTVFQSZCLHMKKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.38, ALogP 2.44, HBA 4, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): Nc1nc2cc3c(cc2s1)CCN(CC(F)(F)F)CC3
InChIKey: GRPNKXLCPYIYSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 301.34, ALogP 2.84, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CN(C)C(=O)CN1CCc2cc3nc(N)sc3cc2CC1
InChIKey: RQPDIRHNVASJQG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane by GTPgammaS-binding assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 304.42, ALogP 1.37, HBA 5, HBD 1, PSA 62.46, QED 0.91
Compound (SMILES): NC(=O)c1ccn(-c2cccc(N3CCN(CCCCCCc4ccccc4)CC3)c2)c1
InChIKey: FVMSYCQUAMMCEU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 430.6, ALogP 4.5, HBA 4, HBD 1, PSA 54.5, QED 0.48
Compound (SMILES): O=C(NCCCCCCc1ccccc1)Oc1cccc(N2CCNCC2)c1
InChIKey: URQZAWXPNLXLOK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 381.52, ALogP 3.99, HBA 4, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): O=S1(=O)C=Cc2cc(O)ccc2O1
InChIKey: VAQVBXKIUYUXIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 198.2, ALogP 1.09, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): COS(=O)(=O)c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: NTUIGAAQJSDCJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 276.29, ALogP 0.71, HBA 6, HBD 0, PSA 86.74, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2cc(OCc3ccccc3)ccc2O1
InChIKey: NTJZZKMLOPYFGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 288.32, ALogP 2.96, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)C=Cc2c(ccc3ccccc23)O1
InChIKey: CTICYRBFRXPYCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 232.26, ALogP 2.53, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(Br)ccc2O1
InChIKey: BYPOCOXKCSGRRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.1, ALogP 2.14, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: NXOYKLJCFGWVSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 227.2, ALogP 1.29, HBA 5, HBD 0, PSA 86.51, QED 0.41
Compound (SMILES): Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: GQUUECLXAQBCKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 197.22, ALogP 0.96, HBA 4, HBD 1, PSA 69.39, QED 0.5
Compound (SMILES): O=S1(=O)C=Cc2cc(Cl)cc(Cl)c2O1
InChIKey: PSVKLEMPCAGEHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 251.09, ALogP 2.69, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccccc4)nn3)ccc2O1
InChIKey: QPIOYQHQKNXZCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 325.35, ALogP 2.63, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): COC(=O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: RBLLOHOTIYAAOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 307.29, ALogP 0.75, HBA 8, HBD 0, PSA 100.38, QED 0.6
Compound (SMILES): CCOC(=O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: CKTQOKVHYJKNMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 321.31, ALogP 1.14, HBA 8, HBD 0, PSA 100.38, QED 0.62
Compound (SMILES): C[Si](C)(C)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: AZIZDXJGHAGKNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.43
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(CO)nn3)ccc2O1
InChIKey: FSIMAZIDIMSLOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 279.28, ALogP 0.45, HBA 7, HBD 1, PSA 94.31, QED 0.8
Compound (SMILES): CCN(CC)Cc1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: IELXQZMNQOZGBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 334.4, ALogP 1.8, HBA 7, HBD 0, PSA 77.32, QED 0.78
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(OC(F)(F)F)cc4)nn3)ccc2O1
InChIKey: AHDBCRUSRJUFHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 409.35, ALogP 3.53, HBA 7, HBD 0, PSA 83.31, QED 0.62
Compound (SMILES): COc1ccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)cc1
InChIKey: MYGNMPNPSLIBHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4cccc(C(F)(F)F)c4)nn3)ccc2O1
InChIKey: KWCHTJIVCWOEQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): COc1cccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)c1
InChIKey: NMQKXXPUGDIISQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: CYXJGNUHXUIEQM-MOAULALOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK293T cells after 4 hrs by SDS-PAGE analysis in presence of BODIPY-BODIPY-TMR-epoxomicin
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 653.85, ALogP 3.71, HBA 7, HBD 4, PSA 196.22, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(N)cc1
InChIKey: UCTOBVOKJFKDPY-QXYKVNGXSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 639.82, ALogP 3.84, HBA 7, HBD 4, PSA 196.22, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccncc1
InChIKey: WHVYESMRKLYYEO-QNXMMZNOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 625.8, ALogP 3.65, HBA 7, HBD 3, PSA 183.09, QED 0.14
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)C(C)C
InChIKey: YHIZZZRSMFJLII-CMSKXGNJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 574.7, ALogP 0.68, HBA 8, HBD 6, PSA 187.92, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: YIGNKMPOJDLDAJ-BZNPCLEFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK293T cells after 4 hrs by SDS-PAGE analysis in presence of BODIPY-BODIPY-TMR-epoxomicin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 688.85, ALogP 3.31, HBA 8, HBD 4, PSA 209.11, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFXVKWGREWRRKD-WRTIUAHLSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 800.79, ALogP 2.52, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KNXLTWJJQOCPST-NELKFLMZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 766.35, ALogP 1.87, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JDTRKSJSYDEMPH-NELKFLMZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 766.35, ALogP 1.87, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nc(C)n(-c2cccc(C)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PYYUZHFPNHCPFF-WWMNZPEASA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 745.93, ALogP 1.52, HBA 9, HBD 8, PSA 252.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HJNQGXKNVICPPM-BWYLNIMESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 730.91, ALogP 1.82, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VYEBALSIYGLDQK-SLUOTGAWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 799.8, ALogP 3.12, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DQAFMWNUWPQTCF-HCFKQQSISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 765.36, ALogP 2.47, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(F)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XHFCNJRCPHQUJR-HCFKQQSISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 748.9, ALogP 1.96, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FUYYIIPPKOFYIZ-HCFKQQSISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 765.36, ALogP 2.47, HBA 8, HBD 8, PSA 239.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(C)n(-c2cccc(OC)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFGFGQJXMSOQBV-QGKNMGTPSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 760.94, ALogP 1.83, HBA 9, HBD 8, PSA 248.44, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1c[nH]c(-c2cccc(F)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DYZQJZQNKVTHAE-WYYWQTAUSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/Cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly tracer peptide as substrate after 45 mins by fluorescent polarization binding assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 734.88, ALogP 1.85, HBA 7, HBD 9, PSA 250.07, QED 0.05
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(Cl)cccc32)c1
InChIKey: VWJNBZCPVKZXCI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 509.44, ALogP 4.89, HBA 6, HBD 2, PSA 93.09, QED 0.37
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(F)cccc32)c1
InChIKey: LCRWPEATRURWFI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 492.99, ALogP 4.38, HBA 6, HBD 2, PSA 93.09, QED 0.4
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(O)cccc32)c1
InChIKey: CODZFMVGMOWYBR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 490.99, ALogP 3.94, HBA 7, HBD 3, PSA 113.32, QED 0.36
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(CO)cccc32)c1
InChIKey: AUIYEVWOONJZFS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 505.02, ALogP 3.73, HBA 7, HBD 3, PSA 113.32, QED 0.34
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C(C)O)cccc32)c1
InChIKey: MIRKJXGSFQXYOJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.05, ALogP 4.29, HBA 7, HBD 3, PSA 113.32, QED 0.32
Compound (SMILES): CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C(F)F)cccc32)c1
InChIKey: FWDBCHHWAWMCFJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525, ALogP 5.17, HBA 6, HBD 2, PSA 93.09, QED 0.33
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2COC2)c1
InChIKey: OAJAPWZEKRNCMK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.06, ALogP 3.87, HBA 8, HBD 2, PSA 111.55, QED 0.33
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2CCCO2)c1
InChIKey: WHBKLJUDRBLALA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 561.08, ALogP 4.4, HBA 8, HBD 2, PSA 111.55, QED 0.31
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2CCOCC2)c1
InChIKey: SPGINZOZRRSDPN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 575.11, ALogP 4.65, HBA 8, HBD 2, PSA 111.55, QED 0.3
Compound (SMILES): CN[C@H](C)C(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1
InChIKey: GDRATRAGKPCRIV-OAHLLOKOSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 548.09, ALogP 3.83, HBA 8, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)N)c1
InChIKey: SIBHOWSWIFTOMQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 548.09, ALogP 3.96, HBA 8, HBD 3, PSA 128.34, QED 0.29
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2CCCCN2)c1
InChIKey: BKWSVOITUDUHBY-IBGZPJMESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 574.13, ALogP 4.37, HBA 8, HBD 3, PSA 114.35, QED 0.27
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H]2COCCN2)c1
InChIKey: BRKCAVQLAJCUTK-GOSISDBHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.1, ALogP 3.21, HBA 9, HBD 3, PSA 123.58, QED 0.28
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2COCCN2)c1
InChIKey: BRKCAVQLAJCUTK-SFHVURJKSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 576.1, ALogP 3.21, HBA 9, HBD 3, PSA 123.58, QED 0.28
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cc(CNC(C)=O)ccn1
InChIKey: YKRHDRCYNRNRRR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 506.01, ALogP 3.64, HBA 8, HBD 2, PSA 115.21, QED 0.38
Compound (SMILES): COc1c(F)ccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1
InChIKey: TVVJOUFRFOLJOS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 523.01, ALogP 4.38, HBA 7, HBD 2, PSA 102.32, QED 0.36
Compound (SMILES): COc1c(F)ccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: IDEBAGBKCFKXLA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 567.06, ALogP 4.14, HBA 8, HBD 3, PSA 122.55, QED 0.28
Compound (SMILES): COc1cc(F)cc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1
InChIKey: GBCHVZPQMAAJPG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.01, ALogP 4.38, HBA 7, HBD 2, PSA 102.32, QED 0.36
Compound (SMILES): COc1cc(F)cc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: BTSOAFGYNROARI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 567.06, ALogP 4.14, HBA 8, HBD 3, PSA 122.55, QED 0.28
Compound (SMILES): Cc1cc(C2CC=CCN(C)C2)ccc1Cl
InChIKey: MMBDWDAKDCKUAX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 235.76, ALogP 3.62, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): Cc1cc(C2CC=CCNC2)ccc1Cl
InChIKey: KRNOLRHDBBTXOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 221.73, ALogP 3.28, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Fc1ccc(C2CC=CCNC2)cc1Cl
InChIKey: PTKQUPHPZRJQRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 225.69, ALogP 3.11, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Clc1ccc(C2CC=CCNC2)cc1
InChIKey: IGHNBPCIIFLLHN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 207.7, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Clc1cccc(C2CC=CCNC2)c1
InChIKey: NWTJKIVXQLVNCQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 207.7, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN1CC=CCC(c2cc3ccccc3o2)C1
InChIKey: LBMMBEDCUJAMIZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 227.31, ALogP 3.41, HBA 2, HBD 0, PSA 16.38, QED 0.69
Compound (SMILES): C1=CCC(c2cc3ccccc3o2)CNC1
InChIKey: IHFKHNCURWJDHC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 213.28, ALogP 3.07, HBA 2, HBD 1, PSA 25.17, QED 0.74
Compound (SMILES): CN1CCCCC(c2ccc(Cl)c(Cl)c2)C1
InChIKey: NYADKXRJISYHGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 258.19, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Clc1ccc(C2CCCCNC2)cc1Cl
InChIKey: CWYBNSVSYKQGJB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 244.16, ALogP 3.85, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): OCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: ODFLDWCDMOARBM-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.2, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: RZPGXWQFZWSYES-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 300.23, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCCNC1
InChIKey: XXTLAOZBJDRYIU-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 288.22, ALogP 3.39, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): CNc1nc(Nc2ccn(C)n2)ncc1C(F)(F)F
InChIKey: XDBKWHDMKACIGP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 272.23, ALogP 2.01, HBA 6, HBD 2, PSA 67.66, QED 0.89
Compound (SMILES): CNc1nc(Nc2ccnn2C)ncc1C(F)(F)F
InChIKey: CAQAFYABVIEBLT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 272.23, ALogP 2.01, HBA 6, HBD 2, PSA 67.66, QED 0.89
Compound (SMILES): CNc1nc(Nc2cnn(C)c2)ncc1C(F)(F)F
InChIKey: IRTKOMDLRUBMPK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 272.23, ALogP 2.01, HBA 6, HBD 2, PSA 67.66, QED 0.89
Compound (SMILES): CNc1nc(Nc2cn(C)nc2C)ncc1C(F)(F)F
InChIKey: UTBRMMZZLJGOHJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) autophosphorylation by cell-based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 286.26, ALogP 2.32, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cnn(C)c2C)ncc1C(F)(F)F
InChIKey: XFRKATXKXCYIJI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) autophosphorylation by cell-based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 286.26, ALogP 2.32, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cnn(C)c2Cl)ncc1C(F)(F)F
InChIKey: QSRNIRWKKRHBNL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) autophosphorylation by cell-based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 306.68, ALogP 2.67, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CCn1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1
InChIKey: ZPYKCIFIFZRSDS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 300.29, ALogP 2.81, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CCn1ncc(Nc2ncc(C(F)(F)F)c(NC)n2)c1C
InChIKey: CGANCTPXAPOGFY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 300.29, ALogP 2.81, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cn(C(C)C)nc2C)ncc1C(F)(F)F
InChIKey: WJQKDQRBBJAHPX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 314.32, ALogP 3.37, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cnn(C(C)C)c2C)ncc1C(F)(F)F
InChIKey: DGQIJLFCHQYFDC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 314.32, ALogP 3.37, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cn(CCOC)nc2C)ncc1C(F)(F)F
InChIKey: UYRIPPKFZHHKOO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 330.31, ALogP 2.43, HBA 7, HBD 2, PSA 76.89, QED 0.85
Compound (SMILES): CNc1nc(Nc2cnn(CCOC)c2C)ncc1C(F)(F)F
InChIKey: NUWDQLQAMMOSMC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.31, ALogP 2.43, HBA 7, HBD 2, PSA 76.89, QED 0.85
Compound (SMILES): CNc1nc(Nc2cn(CCC#N)nc2C)ncc1C(F)(F)F
InChIKey: YCILXEGUNDPVFC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.3, ALogP 2.7, HBA 7, HBD 2, PSA 91.45, QED 0.88
Compound (SMILES): CNc1nc(Nc2cnn(CCC#N)c2C)ncc1C(F)(F)F
InChIKey: MAZUCQLQRCMGCC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 325.3, ALogP 2.7, HBA 7, HBD 2, PSA 91.45, QED 0.88
Compound (SMILES): CNc1nc(Nc2cnn(CC(C)(C)C#N)c2C)ncc1C(F)(F)F
InChIKey: PDISIGKAKURBGN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.35, ALogP 3.34, HBA 7, HBD 2, PSA 91.45, QED 0.86