lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2C(O)(c2ccc(Cl)cc2)N1Cc1ccncc1
InChIKey: UITBQJQWPZYMLL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.81, ALogP 3.58, HBA 3, HBD 1, PSA 53.43, QED 0.79
Compound (SMILES): CCCN1C(=O)c2ccccc2C1(OC1CCC(O)C1)c1ccc(F)cc1
InChIKey: QBTWQHLSEJRMBJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.44, ALogP 3.82, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C1c2ccccc2C(OC2CCC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIKey: BCVUSPMNVJOVNH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.94, ALogP 5.13, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): COCCOCO[C@@H]1/C=C\COC(=O)/C=C/[C@@H](OC)[C@@H]2C[C@@H](OC(=O)c3ccccc3)C(C)=C1C2(C)C
InChIKey: PYCBRFWFEGIXFQ-KPNYVVEHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse L5178 cells assessed as increase in intracellular accumulation of rhodamine 123 by FACSCalibur flow cytometry
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 514.62, ALogP 4.26, HBA 8, HBD 0, PSA 89.52, QED 0.21
Compound (SMILES): COCCOCO[C@@H]1/C=C\C(OC(C)=O)C(OC(C)=O)/C=C/[C@@H](OC)[C@@H]2CCC(C)=C1C2(C)C
InChIKey: NQCBVOZPBRFMSA-XDTDIYPDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse L5178 cells assessed as increase in intracellular accumulation of rhodamine 123 by FACSCalibur flow cytometry
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 480.6, ALogP 3.75, HBA 8, HBD 0, PSA 89.52, QED 0.21
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCCN2CCC[C@H]2C1
InChIKey: NEQLCLMTLRLIDI-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Competitive antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current by voltage clamp method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 339.23, ALogP 3.12, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): C[C@H]1CN2CCCC[C@@H]2CN1C(=O)c1ccc2c(c1)OCCO2
InChIKey: XYHDGICPLDPOOP-DZGCQCFKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Non competitive antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current by voltage clamp method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 316.4, ALogP 2.16, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): CC(C)N1CCCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: JJGCOQUDBDKMQH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current by voltage clamp method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 294.83, ALogP 3.29, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(NCC12CCCN1CCC2)c1ccc(Cl)cc1
InChIKey: CODRYEFFPOTZQA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current by voltage clamp method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 278.78, ALogP 2.7, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/c2ccc(CNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: HOIXQCWFLSNDGX-LDXYLVKNSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cyclophilin 18 PPIase activity
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1652.05
Compound (SMILES): OCc1cc(O)[nH]n1
InChIKey: UAVGIEIWZYNZML-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 344000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 114.1, ALogP -0.39, HBA 3, HBD 3, PSA 69.14, QED 0.47
Compound (SMILES): NC(=O)c1n[nH]cc1N
InChIKey: JVXDFTZWKFHULK-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 126.12, ALogP -0.91, HBA 3, HBD 3, PSA 97.79, QED 0.45
Compound (SMILES): c1nnc2n1CCCC2
InChIKey: MKOIWLVTFRQTJW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 244000 nM (pChEMBL 3.609999895095825)
Descriptors: MW 123.16, ALogP 0.61, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): CNc1ncnc2[nH]ncc12
InChIKey: HXXBSUPHBFYSQW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 90800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 149.16, ALogP 0.39, HBA 4, HBD 2, PSA 66.49, QED 0.62
Compound (SMILES): c1ccc(-c2nccs2)cc1
InChIKey: WYKHSBAVLOPISI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 95100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 161.23, ALogP 2.81, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): O=c1cc(Cl)c2sccc2[nH]1
InChIKey: MDEADSGMJSCOBN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 102000 nM (pChEMBL 3.990000009536743)
Descriptors: MW 185.63, ALogP 2.24, HBA 2, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): NC(=O)c1nnc(N)nc1N
InChIKey: LLFMNSHYPNPPIT-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 145000 nM (pChEMBL 3.8399999141693115)
Descriptors: MW 154.13, ALogP -1.87, HBA 6, HBD 3, PSA 133.8, QED 0.43
Compound (SMILES): Nc1nnc2ccccc2n1
InChIKey: BHHRGAKNBXQGIO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 160000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 146.15, ALogP 0.61, HBA 4, HBD 1, PSA 64.69, QED 0.59
Compound (SMILES): O=C1NCCc2ccccc21
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 169000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 147.18, ALogP 0.97, HBA 1, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): NC(=O)c1cccc2cc[nH]c12
InChIKey: OXCXIABGNNQZOF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 97500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 160.18, ALogP 1.27, HBA 1, HBD 2, PSA 58.88, QED 0.65
Compound (SMILES): Nc1cc(-c2ccco2)[nH]n1
InChIKey: XJNZHICOWTVWOX-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 313000 nM (pChEMBL 3.5)
Descriptors: MW 149.15, ALogP 1.25, HBA 3, HBD 2, PSA 67.84, QED 0.64
Compound (SMILES): Nc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: QVWIVWPIJUYRRF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 4 hrs by Scintillation proximity assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): Nc1n[nH]c2cc(-c3ccncn3)ccc12.O=C(O)C(F)(F)F
InChIKey: GAKPSXQMLOSMLK-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 4 hrs by Scintillation proximity assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Cl.Nc1cc(-c2ccc3c(N)n[nH]c3c2)ccn1
InChIKey: YWQYZPYKXXRYTJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 4 hrs by Scintillation proximity assay
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 225.25, ALogP 1.79, HBA 4, HBD 3, PSA 93.61, QED 0.59
Compound (SMILES): Nc1cccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: RAQJQSOFLNFNRA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 4 hrs by Scintillation proximity assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 225.25, ALogP 1.79, HBA 4, HBD 3, PSA 93.61, QED 0.59
Compound (SMILES): Nc1cccc(-c2ccc3c(N)n[nH]c3c2)c1
InChIKey: UAKMDPJLEZPBAJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 4 hrs by Scintillation proximity assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 224.27, ALogP 2.39, HBA 3, HBD 3, PSA 80.72, QED 0.56
Compound (SMILES): Nc1n[nH]c2cc(-c3ccccn3)ccc12
InChIKey: MPELJVOPTVGIIO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 4 hrs by Scintillation proximity assay
Measurement: IC50 > 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): Cl.Nc1n[nH]c2cc(-c3ccncc3)ccc12
InChIKey: GNFHGXZCVGVGAE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 4 hrs by Scintillation proximity assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C3CCc4cc(Br)ccc43)[C@@H](C)C2)CC1
InChIKey: QMJHLHFALIYCPJ-VEXWJQHLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 526.52, ALogP 4.54, HBA 5, HBD 0, PSA 52.57, QED 0.59
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C3CCc4cc(C(F)(F)F)ccc43)[C@@H](C)C2)CC1
InChIKey: SARHRNVKZXZFIW-VEXWJQHLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.62, ALogP 4.8, HBA 5, HBD 0, PSA 52.57, QED 0.59
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H]3c4ccc(C(F)(F)F)cc4C[C@H]3O)[C@@H](C)C2)CC1
InChIKey: YUVBUIGMINTUIE-FIMBPPNMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 531.62, ALogP 3.77, HBA 6, HBD 1, PSA 72.8, QED 0.65
Compound (SMILES): CO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: NLPKHHZDESNXNS-GJECAEJISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 545.65, ALogP 4.43, HBA 6, HBD 0, PSA 61.8, QED 0.57
Compound (SMILES): CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: ZMCJFJZOSKEMOM-DNKZPPIMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 559.68, ALogP 4.82, HBA 6, HBD 0, PSA 61.8, QED 0.52
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@H]3c4ccc(C(F)(F)F)cc4C[C@@H]3O)[C@@H](C)C2)CC1
InChIKey: YUVBUIGMINTUIE-XPEQFSOGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.62, ALogP 3.77, HBA 6, HBD 1, PSA 72.8, QED 0.65
Compound (SMILES): CO[C@H]1Cc2cc(C(F)(F)F)ccc2[C@@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: NLPKHHZDESNXNS-SQOVJYTMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.65, ALogP 4.43, HBA 6, HBD 0, PSA 61.8, QED 0.57
Compound (SMILES): CCO[C@H]1Cc2cc(C(F)(F)F)ccc2[C@@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: ZMCJFJZOSKEMOM-BYGVMDBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.68, ALogP 4.82, HBA 6, HBD 0, PSA 61.8, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc(-c3cccnc3NCc3ccncc3)[nH]2)c1
InChIKey: UCXDNZBSWBLCCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.38, ALogP 4.56, HBA 5, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc(-c3cccnc3NCc3cn[nH]c3)[nH]2)c1
InChIKey: DDNYJQBAUGAKMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.35, ALogP 3.89, HBA 5, HBD 3, PSA 95.17, QED 0.48
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc(-c3cccnc3NCc3ccncc3)o2)c1
InChIKey: GZZWXCUEDHUIRN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.36, ALogP 4.82, HBA 6, HBD 1, PSA 76.73, QED 0.52
Compound (SMILES): c1cnc(NCc2ccncc2)c(-c2nnc(-c3ccc4c(c3)OCO4)[nH]2)c1
InChIKey: ABGLJSGHTCBIRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.39, ALogP 3.27, HBA 7, HBD 2, PSA 97.84, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(-c3cccnc3NCC3COCCO3)[nH]2)cc1
InChIKey: VPHZTEPWKIHNDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.48, ALogP 1.76, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(OC2CCC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: RTMYOLAVEDNGOT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.93, ALogP 5.04, HBA 5, HBD 1, PSA 92.91, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(O[C@H]2CC[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: RTMYOLAVEDNGOT-SGNGHUOJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.93, ALogP 5.04, HBA 5, HBD 1, PSA 92.91, QED 0.4
Compound (SMILES): N#Cc1ccc(CN2C(=O)c3ccccc3C2(O[C@H]2CC[C@@H](O)C2)c2ccc(Cl)cc2)cc1
InChIKey: BHESVQHCNZWXAO-ASPAYWPZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.95, ALogP 5, HBA 4, HBD 1, PSA 73.56, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(O[C@H]2C=C[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIKey: KPBNGPMEKAVOEK-SGNGHUOJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 431.92, ALogP 4.9, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(O[C@H]2C=C[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1
InChIKey: MJJNPXJROOAUIR-SGNGHUOJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.36, ALogP 5.56, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3C2(O[C@H]2C=C[C@@H](O)C2)c2ccc(Cl)cc2)cc1
InChIKey: GQWCFDLMBXJXGH-ASPAYWPZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.95, ALogP 5.21, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(O[C@H]2C=C[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: DQNTZPIUUCMFMC-SGNGHUOJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 476.92, ALogP 4.81, HBA 5, HBD 1, PSA 92.91, QED 0.31
Compound (SMILES): O=C1c2ccccc2C(OC/C=C\CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: ZSXCWVPXSODIRG-ARJAWSKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.91, ALogP 4.67, HBA 5, HBD 1, PSA 92.91, QED 0.3
Compound (SMILES): O=C1c2ccccc2C(OCCCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: GLFIMTCZHOPZNZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.89, ALogP 4.5, HBA 5, HBD 1, PSA 92.91, QED 0.31
Compound (SMILES): O=C1c2ccccc2C(OCCCCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: MSILRQSPKGOYIL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 466.92, ALogP 4.89, HBA 5, HBD 1, PSA 92.91, QED 0.28
Compound (SMILES): N#Cc1ccc(CN2C(=O)c3ccccc3C2(OCCCCO)c2ccc(Cl)cc2)cc1
InChIKey: KQQJPJXXBGQESJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.93, ALogP 4.86, HBA 4, HBD 1, PSA 73.56, QED 0.5
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCCCCO)c1ccc(Cl)cc1
InChIKey: FZKHQGZQDYPRLF-MDYZWHIJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.4, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCCCCO)c1ccc(Cl)cc1
InChIKey: FZKHQGZQDYPRLF-QOBPCVTDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.4, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(OCCCCO)(c2ccc(Cl)cc2)N1CCc1ccc([N+](=O)[O-])cc1
InChIKey: RKRLKEJLWMFRQZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 480.95, ALogP 4.94, HBA 5, HBD 1, PSA 92.91, QED 0.25
Compound (SMILES): O=C1c2ccccc2C(OCCCO)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: SZLBLSBKNZZFET-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.35, ALogP 4.61, HBA 5, HBD 1, PSA 92.91, QED 0.28
Compound (SMILES): O=C1c2ccccc2C(OCCCCO)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: RGEFVEQIUYNOMK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 511.37, ALogP 5, HBA 5, HBD 1, PSA 92.91, QED 0.25
Compound (SMILES): O=C1c2ccccc2C(OCc2ccc(CO)cc2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: GLUMFQWGVLXSJP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 514.97, ALogP 5.81, HBA 5, HBD 1, PSA 92.91, QED 0.24
Compound (SMILES): O=C1c2ccccc2C(OC[C@H]2CC[C@H](CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: KLCITVQDFSSVKO-FKCXMHPPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 521.01, ALogP 5.92, HBA 5, HBD 1, PSA 92.91, QED 0.29
Compound (SMILES): O=C1c2ccccc2C(OCc2cccc(CO)c2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: XWWSIFDOQOSJOX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 514.97, ALogP 5.81, HBA 5, HBD 1, PSA 92.91, QED 0.24
Compound (SMILES): O=C1c2ccccc2C(O[C@H]2CCC[C@H](O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: PLMKMNORAQBERX-QMKXWPMSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 521.01, ALogP 6.21, HBA 5, HBD 1, PSA 92.91, QED 0.31
Compound (SMILES): O=C1c2ccccc2C(OCC#CCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: XNNCRNSRGHHNHI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 462.89, ALogP 4.12, HBA 5, HBD 1, PSA 92.91, QED 0.34
Compound (SMILES): O=C1c2ccccc2C(OC[C@@H]2CCCC[C@@H]2CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: APLYKYGEQQYCBX-QQRJRCLASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 521.01, ALogP 5.92, HBA 5, HBD 1, PSA 92.91, QED 0.29
Compound (SMILES): CC(C)(CO)COC1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: IRPMFUWDEWHEJD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.95, ALogP 5.14, HBA 5, HBD 1, PSA 92.91, QED 0.36
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FWMIQNMFNBHEKJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 478.93, ALogP 4.89, HBA 5, HBD 1, PSA 92.91, QED 0.37
Compound (SMILES): O=C1c2ccccc2C(O[C@H]2CC[C@H](O)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: DUVWOXDCHCLFLA-IGFROFNYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.96, ALogP 5.43, HBA 5, HBD 1, PSA 92.91, QED 0.37
Compound (SMILES): O=C1c2ccccc2C(O[C@@H]2C=C[C@@H](O)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: PUIQNHJMZHDIFX-WVJBAYLNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.94, ALogP 5.2, HBA 5, HBD 1, PSA 92.91, QED 0.29
Compound (SMILES): N#Cc1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIKey: MLERFWCEHUYEDZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 458.95, ALogP 4.86, HBA 4, HBD 1, PSA 73.56, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(F)cc1
InChIKey: DAJJKECHCLPZCL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 451.93, ALogP 5.13, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1
InChIKey: GNXWKNGFVAFQDC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 468.38, ALogP 5.64, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1
InChIKey: YMEMJYRVAROGJU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 512.83, ALogP 5.75, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(I)cc1
InChIKey: UUMATCHVJQJMCG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 559.83, ALogP 5.59, HBA 3, HBD 1, PSA 49.77, QED 0.38
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIKey: VDXUMNSICCELMX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 447.96, ALogP 5.29, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIKey: UINYFDYJACQYJK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 463.96, ALogP 4.99, HBA 4, HBD 1, PSA 59, QED 0.51
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIKey: IYUMLCRMDKLSQE-XZATXCMXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 482.41, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIKey: IYUMLCRMDKLSQE-HSYKDVHTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.41, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccc2ccccc12
InChIKey: HSOYSLMQKONCSZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 484, ALogP 6.14, HBA 3, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccc(Br)c1
InChIKey: ZYUYGLQGFUBJPC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 512.83, ALogP 5.75, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIKey: KIMKMRJYCPNWNM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.97, ALogP 4.77, HBA 5, HBD 1, PSA 76.07, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIKey: DTLPBFGEJKCDFJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.94, ALogP 4.68, HBA 4, HBD 2, PSA 87.07, QED 0.49
Compound (SMILES): NC(=O)c1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIKey: JSAYTYAEQRTBMM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.96, ALogP 4.09, HBA 4, HBD 2, PSA 92.86, QED 0.51
Compound (SMILES): CC(=O)c1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIKey: WULBLTKPZRXNEO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 475.97, ALogP 5.19, HBA 4, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIKey: FNEAASLDDJAJBR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.04, ALogP 6.22, HBA 4, HBD 1, PSA 66.84, QED 0.26
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccnc1
InChIKey: SXSXPQPLIRDCCH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 434.92, ALogP 4.38, HBA 4, HBD 1, PSA 62.66, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccccn1
InChIKey: WTTYGKVLWTWCGK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.92, ALogP 4.38, HBA 4, HBD 1, PSA 62.66, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccc[n+]1[O-]
InChIKey: ZBGYICCGFBQSAI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 450.92, ALogP 3.62, HBA 4, HBD 1, PSA 76.71, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(-n2cnnc2)cc1
InChIKey: SYQBIWLJTHGBHZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.99, ALogP 4.57, HBA 6, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIKey: MAPNJHPAUWZZTJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 566, ALogP 5.28, HBA 5, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FWMIQNMFNBHEKJ-AREMUKBSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 478.93, ALogP 4.89, HBA 5, HBD 1, PSA 92.91, QED 0.37
Compound (SMILES): O=C1c2ccccc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FWMIQNMFNBHEKJ-SANMLTNESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 478.93, ALogP 4.89, HBA 5, HBD 1, PSA 92.91, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)n3ncnc3N1C)[C@@H](c1ccc(Br)cc1)O2
InChIKey: YVBPVLXAHZCKBM-UKILVPOCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 -p53 protein interaction by ELISA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 564.28, ALogP 6.7, HBA 5, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-RKQHYHRCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: DRXYRGZBQBAOCU-XJWTZCLFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 483.49, ALogP -0.15, HBA 12, HBD 1, PSA 183.82, QED 0.3
Compound (SMILES): CCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: GBYHMYCPXLFBCT-ZNJPAIRDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 539.6, ALogP 1.41, HBA 12, HBD 1, PSA 183.82, QED 0.23
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-MBJXGIAVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-PEBLQZBPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ZNSYRLPWDFUNDX-PCIRLDFKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 715.64, ALogP -2.17, HBA 20, HBD 1, PSA 281.18, QED 0.16
Compound (SMILES): CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JMWXVVGVHXWFKB-LBELIVKGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 399.37, ALogP -1.63, HBA 11, HBD 1, PSA 166.75, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PHTDYYFDBIUKPL-GASJEMHNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: PHTDYYFDBIUKPL-SVZMEOIVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: PHTDYYFDBIUKPL-QTVWNMPRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HVJNDQGZUPKSQO-QUYVBRFLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 421.38, ALogP -6.17, HBA 13, HBD 8, PSA 238.69, QED 0.2
Compound (SMILES): CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KMOHNHAMLMMLSK-ZFYZTMLRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 273.26, ALogP -3.34, HBA 8, HBD 4, PSA 148.54, QED 0.42
Compound (SMILES): FC1(F)Oc2ccc(Nc3nnc(-c4cccnc4NCc4ccncc4)o3)cc2O1
InChIKey: UUWCZQYGBSUBRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 424.37, ALogP 4.2, HBA 9, HBD 2, PSA 107.22, QED 0.47
Compound (SMILES): c1cnc(NCc2ccc3c(c2)OCO3)c(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1
InChIKey: XUAUAOWPEHFUBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.41, ALogP 3.94, HBA 10, HBD 2, PSA 112.79, QED 0.47
Compound (SMILES): c1cncc(CCNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1
InChIKey: CMVMGXYAHCMLRT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.41, ALogP 3.65, HBA 9, HBD 2, PSA 107.22, QED 0.48
Compound (SMILES): c1cnc(NCCc2ccncc2)c(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1
InChIKey: DMPQQLLVJQCBDH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 3.65, HBA 9, HBD 2, PSA 107.22, QED 0.48
Compound (SMILES): c1cncc(CCNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: XGSOGVFDAVJHQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.7, HBA 9, HBD 2, PSA 107.22, QED 0.47
Compound (SMILES): c1cnc(NCCc2ccncc2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: GQWOYDSRMCLAPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.7, HBA 9, HBD 2, PSA 107.22, QED 0.47
Compound (SMILES): c1cnc(NCc2cnc[nH]2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: GGPXVYPZTUORQU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.39, ALogP 2.98, HBA 9, HBD 3, PSA 123.01, QED 0.45
Compound (SMILES): c1cnc(NCc2ccc3[nH]ncc3c2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: XSLTXDDPGLKZEV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.45, ALogP 4.13, HBA 9, HBD 3, PSA 123.01, QED 0.36
Compound (SMILES): c1cnc(NCc2ccc3ncccc3c2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIKey: VONBBGSUHPATAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.47, ALogP 4.81, HBA 9, HBD 2, PSA 107.22, QED 0.38
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)[nH]2)c(NCc2ccncc2)c1
InChIKey: HYHCMTNMOUMQOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 400.44, ALogP 3.99, HBA 7, HBD 3, PSA 96.98, QED 0.45