lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: MPVZERIWUAYICQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 520.59, ALogP 2.32, HBA 9, HBD 3, PSA 133.84, QED 0.39
Compound (SMILES): CNCCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BSEOICSDTQOYIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 520.59, ALogP 2.32, HBA 9, HBD 3, PSA 133.84, QED 0.39
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: MGQDDAHTGNTYQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 532.61, ALogP 2.42, HBA 9, HBD 2, PSA 125.05, QED 0.49
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCNC(C)(C)C4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: WKNDGMHLNPGXII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 546.63, ALogP 2.85, HBA 9, HBD 3, PSA 133.84, QED 0.43
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(OC5COC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: GWUBKHKZPMKGGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 574.64, ALogP 2.18, HBA 10, HBD 2, PSA 134.28, QED 0.43
Compound (SMILES): CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: XJPHXYLUBXRUNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 560.66, ALogP 3.19, HBA 9, HBD 2, PSA 125.05, QED 0.45
Compound (SMILES): CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: MSLMLOUWBRFGOO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 562.68, ALogP 3.44, HBA 9, HBD 2, PSA 125.05, QED 0.38
Compound (SMILES): CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: KAAMQZKICBFHHV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 548.65, ALogP 3.1, HBA 9, HBD 3, PSA 133.84, QED 0.35
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O[C@H]5CCOC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: PDNXSGBKBLMGHI-MHZLTWQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 616.72, ALogP 3.35, HBA 10, HBD 2, PSA 134.28, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCN2CCCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1
InChIKey: XTHMHKVQVQAVJS-MHZLTWQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 616.72, ALogP 3.4, HBA 10, HBD 3, PSA 143.07, QED 0.31
Compound (SMILES): O=C(Nc1ccc(C(=O)NCCN2CCCC2)cc1)Nc1ccc(-c2nc(O[C@H]3CCOC3)nc(N3CCOCC3)n2)cc1
InChIKey: QDCAVNQUDWDLDZ-SANMLTNESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 602.7, ALogP 3.01, HBA 10, HBD 3, PSA 143.07, QED 0.32
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O[C@H]5CCOC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: IXMCVAWUFQXLOS-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 588.67, ALogP 2.57, HBA 10, HBD 2, PSA 134.28, QED 0.42
Compound (SMILES): CN1C2CCC1CC(Oc1nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc(N3CCOCC3)n1)C2
InChIKey: LAOASXUCQVXLAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 558.64, ALogP 3.12, HBA 9, HBD 3, PSA 147.83, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(=O)nc(N5CCOCC5)[nH]4)cc3)cc2)CC1
InChIKey: FMXJLJWHHSYGHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 518.58, ALogP 1.7, HBA 8, HBD 3, PSA 135.79, QED 0.46
Compound (SMILES): CCNC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: NWYXNUNTGUOICU-IIBYNOLFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 400.48, ALogP 3.78, HBA 2, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CN(C)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: VFVKUTVWLQUMFR-IIBYNOLFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.48, ALogP 3.73, HBA 2, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): COCCN(CCOC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: ZWQFKHFUOPFJAH-CJFMBICVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 488.59, ALogP 3.76, HBA 4, HBD 2, PSA 86.9, QED 0.51
Compound (SMILES): CN(CCO)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: YIHFFXWGJWZDBZ-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.51, ALogP 3.09, HBA 3, HBD 3, PSA 88.67, QED 0.59
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCC1
InChIKey: GWCRDVWAXLTOOC-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.49, ALogP 3.87, HBA 2, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: MSOSXJRGMKTMRH-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.52, ALogP 4.26, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCCC1
InChIKey: JHJMGOJWLZEDEQ-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.55, ALogP 4.65, HBA 2, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCCCC1
InChIKey: HRLSOMUMSXEQJD-CJFMBICVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.57, ALogP 5.04, HBA 2, HBD 2, PSA 68.44, QED 0.57
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC=CC1
InChIKey: SZKMGEACPMFNPI-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.5, ALogP 4.04, HBA 2, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1C=CCCC1
InChIKey: HRNWSAWUOFZVFE-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.53, ALogP 4.78, HBA 2, HBD 2, PSA 68.44, QED 0.6
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCNCC1
InChIKey: VWEZJTHPKBQXNE-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 441.54, ALogP 3.07, HBA 3, HBD 3, PSA 80.47, QED 0.57
Compound (SMILES): O=C1CN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)CCN1
InChIKey: JFPNETYIHUFSLD-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 455.52, ALogP 2.6, HBA 3, HBD 3, PSA 97.54, QED 0.55
Compound (SMILES): CN1CCN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)CC1
InChIKey: CVGQIJAZGUTYJV-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 455.56, ALogP 3.41, HBA 3, HBD 2, PSA 71.68, QED 0.62
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)CC1
InChIKey: HULSQPGSZSGZBI-CJFMBICVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 483.57, ALogP 3.33, HBA 3, HBD 2, PSA 88.75, QED 0.59
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCOCC1
InChIKey: YLMYBTJRYYSEKF-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.52, ALogP 3.5, HBA 3, HBD 2, PSA 77.67, QED 0.64
Compound (SMILES): CC1CN(C(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C(=O)Nc3ccccc3)C2)CC(C)O1
InChIKey: IWEVMJGBTSZRKZ-SZAIJJSPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 470.57, ALogP 4.28, HBA 3, HBD 2, PSA 77.67, QED 0.59
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCS(=O)(=O)CC1
InChIKey: LFLPETLMAIHEHG-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 490.59, ALogP 2.9, HBA 4, HBD 2, PSA 102.58, QED 0.58
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCC(O)CC1
InChIKey: CAOVBFVVCXSCPJ-HOYKHHGWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.55, ALogP 3.62, HBA 3, HBD 3, PSA 88.67, QED 0.55
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC[C@@H](O)[C@@H](O)C1
InChIKey: FCCMYTLKPUHBPV-BMZZKGLRSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.55, ALogP 2.59, HBA 4, HBD 4, PSA 108.9, QED 0.46
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC[C@@H](O)C1
InChIKey: YGQOORWVQMHJON-LYHRCORUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.52, ALogP 3.23, HBA 3, HBD 3, PSA 88.67, QED 0.57
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CC[C@H](O)C1
InChIKey: YGQOORWVQMHJON-HFJQGTKSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.52, ALogP 3.23, HBA 3, HBD 3, PSA 88.67, QED 0.57
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2F)C1)N1CCCC1
InChIKey: QVPUWQGLNOQOLC-UZUQRXQVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.51, ALogP 4.4, HBA 2, HBD 2, PSA 68.44, QED 0.62
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccc(F)c2)C1)N1CCCC1
InChIKey: YGPFKAKIRJHMEB-UZUQRXQVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.51, ALogP 4.4, HBA 2, HBD 2, PSA 68.44, QED 0.62
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccc(F)cc2)C1)N1CCCC1
InChIKey: BHHSURAGESLEOB-UZUQRXQVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.51, ALogP 4.4, HBA 2, HBD 2, PSA 68.44, QED 0.62
Compound (SMILES): COc1ccccc1NC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: DYOYHTDBFOQTSF-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.55, ALogP 4.27, HBA 3, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)c1
InChIKey: AJJWUOIBOYHNPE-HOYKHHGWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.55, ALogP 4.27, HBA 3, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)N2C[C@H](C(=O)N3CCCC3)C=C3c4cccc5[nH]cc(c45)C[C@H]32)cc1
InChIKey: PJURHUFBDVJTGY-HOYKHHGWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.55, ALogP 4.27, HBA 3, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccsc2)C1)N1CCCC1
InChIKey: BDJRXALNVVZVFG-IIBYNOLFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.55, ALogP 4.32, HBA 3, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccs2)C1)N1CCCC1
InChIKey: OOAFUDLLZVCZTG-OXQOHEQNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.55, ALogP 4.32, HBA 3, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cc[nH]c2)C1)N1CCCC1
InChIKey: DFBGPGQZHLFQOQ-IIBYNOLFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.59, HBA 2, HBD 3, PSA 84.23, QED 0.6
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCC2)C1)N1CCCC1
InChIKey: WTAYQRJTVWIWEB-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.54, ALogP 3.68, HBA 2, HBD 2, PSA 68.44, QED 0.78
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCCC2)C1)N1CCCC1
InChIKey: LPYNOOBUNPCVBY-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.57, ALogP 4.07, HBA 2, HBD 2, PSA 68.44, QED 0.75
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCCCC2)C1)N1CCCC1
InChIKey: QKYAHULHYHXUAH-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.6, ALogP 4.46, HBA 2, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCC(O)CC2)C1)N1CCCC1
InChIKey: FARWCKHTSOBRLC-VSILJMIMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 9475 nM (pChEMBL 5.019999980926514)
Descriptors: MW 448.57, ALogP 3.04, HBA 3, HBD 3, PSA 88.67, QED 0.66
Compound (SMILES): CNC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: CVPDIVQTMIROPA-RDTXWAMCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 2.37, HBA 2, HBD 2, PSA 68.44, QED 0.82
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NCc2ccccc2)C1)N1CCCC1
InChIKey: VECYVIQGOZMSSQ-HYBUGGRVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 440.55, ALogP 3.94, HBA 2, HBD 2, PSA 68.44, QED 0.65
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NCc2ccco2)C1)N1CCCC1
InChIKey: IDRNNMNCSFUBCH-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 3.53, HBA 3, HBD 2, PSA 81.58, QED 0.67
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)c2ccccc2)C1)N1CCCC1
InChIKey: PAACZALAKXZHET-AUSIDOKSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 411.51, ALogP 3.87, HBA 2, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Cc2ccccc2)C1)N1CCCC1
InChIKey: QIURDPYFISLLQL-HYBUGGRVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.53, ALogP 3.8, HBA 2, HBD 1, PSA 56.41, QED 0.69
Compound (SMILES): CC(C)OC(=O)Cn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
InChIKey: RNXRZAYVPFEIRJ-AJTFRIOCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 526.64, ALogP 4.69, HBA 5, HBD 1, PSA 83.88, QED 0.49
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4c3c(cn4CCO)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: JLYWDONWNIMGQM-CJFMBICVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.57, ALogP 3.73, HBA 4, HBD 2, PSA 77.81, QED 0.61
Compound (SMILES): CN(C)CCn1cc2c3c(cccc31)C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
InChIKey: AXRCXUFFPRZXER-AJTFRIOCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.64, ALogP 4.3, HBA 4, HBD 1, PSA 60.82, QED 0.57
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: ODGLLEQMXCBDJJ-FUFSCUOVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.68, ALogP 4.83, HBA 4, HBD 1, PSA 60.82, QED 0.52
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCCCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: OQNANQNEGMGLHS-FYBSXPHGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.71, ALogP 5.22, HBA 4, HBD 1, PSA 60.82, QED 0.49
Compound (SMILES): CN1CCN(CCn2cc3c4c(cccc42)C2=C[C@@H](C(=O)N4CCCC4)CN(C(=O)Nc4ccccc4)[C@@H]2C3)CC1
InChIKey: VZOONFQHHAHGLM-FYBSXPHGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.72, ALogP 3.98, HBA 5, HBD 1, PSA 64.06, QED 0.52
Compound (SMILES): O=C([C@@H]1C=C2c3cccc4c3c(cn4CCN3CCOCC3)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1
InChIKey: IKHKEYNSXLJAKJ-FUFSCUOVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 539.68, ALogP 4.07, HBA 5, HBD 1, PSA 70.05, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: ZNLCRBCFRLCIFE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 477.96, ALogP 3.87, HBA 8, HBD 1, PSA 87.89, QED 0.47
Compound (SMILES): COc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: NITQLIXLGAITMS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.97, ALogP 4.92, HBA 7, HBD 1, PSA 84.65, QED 0.44
Compound (SMILES): COc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: GOPIWDNWGISYQK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.93, ALogP 4.66, HBA 7, HBD 2, PSA 76.37, QED 0.48
Compound (SMILES): COc1cc(N2CCNC(=O)C2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: MMJIWYMCQKGGQO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 449.9, ALogP 3.13, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): COc1cc(N2CCCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RAERRSSVTUGVTR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 491.98, ALogP 4.26, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RNGFVIWQFGXUID-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.97, ALogP 4.59, HBA 8, HBD 1, PSA 93.88, QED 0.42
Compound (SMILES): COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: DVNORHCAMSIRBE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.93, ALogP 4.33, HBA 8, HBD 2, PSA 85.6, QED 0.45
Compound (SMILES): COc1cc(OC2CN(C(C)=O)C2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: HNUMAQXJLHNFCC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.91, ALogP 3.81, HBA 8, HBD 1, PSA 93.88, QED 0.46
Compound (SMILES): COc1cc(OC2CNC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: VUOFCNLYVCPXKQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.88, ALogP 3.55, HBA 8, HBD 2, PSA 85.6, QED 0.49
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RRYPNJCEIBUACP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.9, ALogP 4.03, HBA 8, HBD 1, PSA 76.81, QED 0.51
Compound (SMILES): COc1cc(CN2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: NXQPJQJTOHVJDX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 450.93, ALogP 4.03, HBA 8, HBD 1, PSA 76.81, QED 0.47
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: XLQYDTARIGTHOY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.91, ALogP 3.67, HBA 8, HBD 1, PSA 93.88, QED 0.48
Compound (SMILES): COc1cc(CC(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: SNUYAPYTXROTFH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 478.94, ALogP 3.6, HBA 8, HBD 1, PSA 93.88, QED 0.45
Compound (SMILES): COc1cc(C(CO)CO)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: IYWMYJHOIKQQFA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 425.88, ALogP 3.27, HBA 8, HBD 3, PSA 104.8, QED 0.42
Compound (SMILES): COc1cc(N2CC3CNCC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: PGKJSVHLRWKLSO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.96, ALogP 3.37, HBA 9, HBD 2, PSA 88.84, QED 0.45
Compound (SMILES): COc1cc(N2CC3CN(CCO)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: BNYVDZKAMFHMIE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.01, ALogP 3.08, HBA 10, HBD 2, PSA 100.28, QED 0.38
Compound (SMILES): COc1cc(N2CC3COCC(C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: LYHJDICGPZUYSN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 477.96, ALogP 3.37, HBA 9, HBD 2, PSA 88.84, QED 0.45
Compound (SMILES): COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: WDDCSCYJPKDFON-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.92, ALogP 3.61, HBA 8, HBD 2, PSA 79.61, QED 0.5
Compound (SMILES): COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: JEFFNXSQZCCYRI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 479.97, ALogP 3.31, HBA 9, HBD 2, PSA 91.05, QED 0.42
Compound (SMILES): COc1cc(N2CCN(CC(=O)N(C)C)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: KUSDVYURZLMGDW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.03, ALogP 3.41, HBA 9, HBD 1, PSA 91.13, QED 0.4
Compound (SMILES): COc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: UCAMAKXQBMFBLP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 542.07, ALogP 3.36, HBA 10, HBD 1, PSA 104.96, QED 0.36
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: ITFNJBROEOCSOJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 514.01, ALogP 3.28, HBA 9, HBD 1, PSA 104.96, QED 0.42
Compound (SMILES): COC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(OC)c2)CC1
InChIKey: ITFHIAOKCYYBNR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 493.96, ALogP 4.09, HBA 9, HBD 1, PSA 97.12, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(N)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: AFEDHDLLXVXFNK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.94, ALogP 3.4, HBA 8, HBD 2, PSA 113.91, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(=O)N(C)C)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: KJIIHQMAERQPHW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507, ALogP 4, HBA 8, HBD 1, PSA 91.13, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(=O)CO)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: IWQGPODHFRYDTL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 493.96, ALogP 2.84, HBA 9, HBD 2, PSA 108.12, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@H](C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RYSJYSNSALLKRM-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 507.98, ALogP 3.23, HBA 9, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@@H](C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RYSJYSNSALLKRM-MRXNPFEDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 507.98, ALogP 3.23, HBA 9, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(=O)CN)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: YCVCMJDYPSNZTE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.97, ALogP 2.8, HBA 9, HBD 2, PSA 113.91, QED 0.42
Compound (SMILES): CNCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(OC)c2)CC1
InChIKey: GDOFSSKHUKPELW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507, ALogP 3.06, HBA 9, HBD 2, PSA 99.92, QED 0.39
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RBHXOMJETACHEF-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507, ALogP 3.19, HBA 9, HBD 2, PSA 113.91, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RBHXOMJETACHEF-MRXNPFEDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507, ALogP 3.19, HBA 9, HBD 2, PSA 113.91, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: ZLAQCBNGRIXMFQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.96, ALogP 3.87, HBA 8, HBD 1, PSA 87.89, QED 0.47
Compound (SMILES): COc1ccc(N2CCNCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: SULXDXZNCPQTOL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.92, ALogP 3.61, HBA 8, HBD 2, PSA 79.61, QED 0.5
Compound (SMILES): COc1ccc(N2CCOCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: ORHPKBJEHAMSFA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.9, ALogP 4.03, HBA 8, HBD 1, PSA 76.81, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCOCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: VJZZBIGBOAIJJM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1 by cell based assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 464.91, ALogP 3.67, HBA 8, HBD 1, PSA 93.88, QED 0.48
Compound (SMILES): O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12
InChIKey: LSQFFRJLLOWWOG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length His-tagged GSK3-beta expressed in baculovirus by alphaLISA assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 389.48, ALogP 4.16, HBA 5, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): Cc1cc(-c2cc3c(=O)[nH]cc(-c4cccc(NS(C)(=O)=O)c4)c3s2)ccn1
InChIKey: QXYCBGLMDWLKAR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human flag-tagged GSK3-beta expressed in HEK-MSRII cells assessed as CRMP-2 phosphorylation by alphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.51, ALogP 4, HBA 5, HBD 2, PSA 91.92, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2c[nH]c(=O)c3cc(-c4ccnc5[nH]ccc45)sc23)c1
InChIKey: KIXOBYUEJWGOEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 436.52, ALogP 4.17, HBA 5, HBD 3, PSA 107.71, QED 0.39
Compound (SMILES): O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3cn[nH]c3)cc12
InChIKey: VBVQRWCLJVUBMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.46, ALogP 3.48, HBA 5, HBD 2, PSA 74.01, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc2c1=O
InChIKey: WVLBSRCGDXMGGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.51, ALogP 4.17, HBA 6, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): COc1ncc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12
InChIKey: RELLACPMNKFOEB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.51, ALogP 4.87, HBA 6, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1
InChIKey: QTMWRIBZHAYRNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.37, ALogP 4.33, HBA 4, HBD 1, PSA 69.54, QED 0.59
Compound (SMILES): O=c1[nH]cc(-c2ccc3c(c2)OCCO3)c2sc(-c3ccncc3)cc12
InChIKey: ZPWUMOCCPBUNND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.41, ALogP 4.09, HBA 5, HBD 1, PSA 64.21, QED 0.58
Compound (SMILES): N#CCc1cccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1
InChIKey: PIVLHBNDKATOGM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.41, ALogP 4.38, HBA 4, HBD 1, PSA 69.54, QED 0.6
Compound (SMILES): O=c1[nH]cc(-c2cccc(Cl)n2)c2sc(-c3ccncc3)cc12
InChIKey: XLLVPOMMEDHXJQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.81, ALogP 4.37, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12
InChIKey: HRLAEVMLTWVMMY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.41, ALogP 4.25, HBA 5, HBD 1, PSA 69.54, QED 0.6
Compound (SMILES): COCc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12
InChIKey: OLSJFKRZJSIFMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.43, ALogP 4.47, HBA 4, HBD 1, PSA 54.98, QED 0.59