lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12
InChIKey: OSNSLFCSJAHEKW-FNORWQNLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 540.69, ALogP 5.33, HBA 6, HBD 3, PSA 113.91, QED 0.26
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(S(C)(=O)=O)CC2)ccc2[nH]ccc12
InChIKey: SUMGTNPLBQXBDN-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 464.6, ALogP 3.47, HBA 6, HBD 2, PSA 105.12, QED 0.55
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ncc4[nH]3)sc2C1
InChIKey: MZKORJAMCPLKHK-JLJPHGGASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 544.08, ALogP 2.45, HBA 7, HBD 3, PSA 123.32, QED 0.42
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)CO[C@@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-YMQJAAJZSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): CC1(C)COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: YYKQDBAAANMOGS-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): CC1(C)CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: IAMLKTAMOFMTDP-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)COC1(C)C.[I-]
InChIKey: QEMZFYRAGKOYMF-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N)CC2)ccc2[nH]ccc12
InChIKey: SZJIXBKHTOPEKG-DUXPYHPUSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCC(N)CC2)ccc2[nH]ccc12
InChIKey: OTBKLEUJZBEEEQ-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 414.56, ALogP 4.7, HBA 5, HBD 3, PSA 93.76, QED 0.49
Compound (SMILES): CC(=O)NC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIKey: CGZJWCJQOOVDSV-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.57, ALogP 4.49, HBA 5, HBD 3, PSA 96.84, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIKey: ZQTCWRKVJWJCMV-GQCTYLIASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 478.62, ALogP 3.86, HBA 6, HBD 2, PSA 105.12, QED 0.51
Compound (SMILES): CC(C)c1ccc(Sc2c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(C3CC3)nc3ccccc23)cc1
InChIKey: FEPJADOMFNWTAH-OKYCLFFTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG CoA reductase by spectrophotometry
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.61, ALogP 6.47, HBA 5, HBD 1, PSA 59.42, QED 0.43
Compound (SMILES): COc1ccc2nc(C3CC3)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(Sc3ccc(C(C)C)cc3)c2c1
InChIKey: BZWGQJAEHJZWEY-SEKUJENWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG CoA reductase by spectrophotometry
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 489.64, ALogP 6.48, HBA 6, HBD 1, PSA 68.65, QED 0.38
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCC(O)CC2)ccc2[nH]ccc12
InChIKey: BGLHPPIIHCSAHO-NSCUHMNNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.49, ALogP 3.96, HBA 5, HBD 3, PSA 87.97, QED 0.62
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(O)CC2)ccc2[nH]ccc12
InChIKey: KRSQMQFKFCQXKG-DUXPYHPUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.51, ALogP 4.35, HBA 5, HBD 3, PSA 87.97, QED 0.57
Compound (SMILES): COC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIKey: JMRDOCPDIXFWLY-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.54, ALogP 5, HBA 5, HBD 2, PSA 76.97, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(CO)CC2)ccc2[nH]ccc12
InChIKey: IJYPXTWDRNLKMU-DUXPYHPUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.54, ALogP 4.59, HBA 5, HBD 3, PSA 87.97, QED 0.53
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(S(=O)(=O)C(C)C)CC2)ccc2[nH]ccc12
InChIKey: HAYBNIARWRGYIC-GQCTYLIASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 492.65, ALogP 4.25, HBA 6, HBD 2, PSA 105.12, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4nc(Cl)ccc4[nH]3)sc2C1
InChIKey: PXTUJKPBKRSACG-JLJPHGGASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 544.08, ALogP 2.45, HBA 7, HBD 3, PSA 123.32, QED 0.42
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(C3CC3)nc3ccc(F)cc3c2Sc2ccc(F)cc2)O1
InChIKey: LFWMPYVSAIAJDE-OKMWKSJFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG CoA reductase by spectrophotometry
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 453.51, ALogP 5.62, HBA 5, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCC(O)CC2)ccc2[nH]ccc12
InChIKey: LCLDOTQNYVMPRQ-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 415.54, ALogP 4.74, HBA 5, HBD 3, PSA 87.97, QED 0.49
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12
InChIKey: MOJGUBLPDOMBJL-WEVVVXLNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 461.61, ALogP 6.77, HBA 4, HBD 2, PSA 67.74, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(S(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12
InChIKey: DOCCMHSNEKDEOV-FNORWQNLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 526.67, ALogP 4.9, HBA 6, HBD 2, PSA 105.12, QED 0.34
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4c(F)c(Cl)ccc4[nH]3)sc2C1
InChIKey: VEJHUCHPLUJJEC-SOVGHPHASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 561.08, ALogP 3.19, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): C[C@H]1O[C@H](C[N+](C)(C)C)COC1(C)C.[I-]
InChIKey: QEMZFYRAGKOYMF-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)OC1(C)C.[I-]
InChIKey: ARKMSPVEHZPKKM-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): C[C@@H]1OC[C@@H](C[N+](C)(C)C)OC1(C)C.[I-]
InChIKey: ARKMSPVEHZPKKM-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): CC1(C)OC[C@@H](C[N+](C)(C)C)OC1(C)C.[I-]
InChIKey: HHQWGXVMIJSVBU-HNCPQSOCSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.34, ALogP 1.67, HBA 2, HBD 0, PSA 18.46, QED 0.65
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(C3CC3)nc3cc(Sc4ccc(F)cc4)c(F)cc3c2Sc2ccc(F)cc2)O1
InChIKey: IZLQZILGJFVPKX-WYIOMSSPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG CoA reductase by spectrophotometry
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 579.67, ALogP 7.91, HBA 6, HBD 1, PSA 59.42, QED 0.22
Compound (SMILES): COc1cccc(Sc2cc3nc(C4CC4)c(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)c(Sc4cccc(OC)c4)c3cc2F)c1
InChIKey: JILRKAQJHRATAR-WAUSYEEPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG CoA reductase by spectrophotometry
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 603.74, ALogP 7.65, HBA 8, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): CC(C)CCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Cl)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCc1ccccc1
InChIKey: RYHQCAGRJNFQLL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 917.55, ALogP 3.71, HBA 8, HBD 9, PSA 295.85, QED 0.05
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Cl)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCc1ccccc1
InChIKey: DJPWZVMYMCRHRR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 931.58, ALogP 4.1, HBA 8, HBD 9, PSA 295.85, QED 0.05
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Cl)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCc1ccc(Cl)cc1
InChIKey: GZADCMIYGIATRC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 966.02, ALogP 4.76, HBA 8, HBD 9, PSA 295.85, QED 0.05
Compound (SMILES): CNC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIKey: GDEWTWLRSSWVEX-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.56, ALogP 4.57, HBA 5, HBD 3, PSA 79.77, QED 0.53
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@H](O)C2)ccc2[nH]ccc12
InChIKey: KEUYDWVTHJQHIH-GVTIMSHASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.49, ALogP 3.96, HBA 5, HBD 3, PSA 87.97, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@@H](O)C2)ccc2[nH]ccc12
InChIKey: KEUYDWVTHJQHIH-NLJSWGTCSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.49, ALogP 3.96, HBA 5, HBD 3, PSA 87.97, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N)C(C)C2)ccc2[nH]ccc12
InChIKey: RPNJNSYKOCVWFK-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 414.56, ALogP 4.56, HBA 5, HBD 3, PSA 93.76, QED 0.55
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)cc(F)c4[nH]3)sc2C1
InChIKey: JEZONOMJOXBMHF-SOVGHPHASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 561.08, ALogP 3.19, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Cl)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccccc1
InChIKey: XHFWGOPKVVVFRB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 945.6, ALogP 4.49, HBA 8, HBD 9, PSA 295.85, QED 0.05
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccccc1
InChIKey: CAZKNLQOWMIASN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 990.05, ALogP 4.6, HBA 8, HBD 9, PSA 295.85, QED 0.04
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccccc1
InChIKey: GBDCVNXQCCJMDD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1004.08
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCCc1ccccc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCc1ccc(Br)cc1
InChIKey: OVZRBJZXBJDWDP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 990.05, ALogP 4.6, HBA 8, HBD 9, PSA 295.85, QED 0.04
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCc1ccc(Br)cc1
InChIKey: SFAIECQCMUVTAH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1054.92
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1
InChIKey: GXZBAAWCBBTCLR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1068.95
Compound (SMILES): Cc1ccc(CCCNC(=O)N(CCC(N)=O)CC(CCC(=O)O)N(CC(CCCCN)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCC(C)C)C(=O)NCCc2ccc(Br)cc2)cc1
InChIKey: KBUIXYTWLKLJPL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1004.08
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc([N+](=O)[O-])cc1
InChIKey: ANJPZYZEKQZMGS-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 1035.05
Compound (SMILES): COc1ccc(CCCNC(=O)N(CCC(N)=O)CC(CCC(=O)O)N(CC(CCCCN)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCC(C)C)C(=O)NCCc2ccc(Br)cc2)cc1
InChIKey: QKDNAMJGIDZDMM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1020.08
Compound (SMILES): CC(C)CCCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1
InChIKey: YKCYFUAYXTYASE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1082.98
Compound (SMILES): NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCc1ccccc1
InChIKey: HXULERBXKAXYNW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1102.97
Compound (SMILES): COc1ccc(CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc2ccc(Br)cc2)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc2ccc(Br)cc2)cc1
InChIKey: JVVSGXRWHNQKGL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1132.99
Compound (SMILES): NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCc1ccc([N+](=O)[O-])cc1
InChIKey: YXBPQVQRJCCXGV-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1147.96
Compound (SMILES): NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCc1ccc(Br)cc1
InChIKey: FZAMJDTYJYGDFF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1181.86
Compound (SMILES): CC(C)CCC(=O)NC(CCC(=O)O)CN(CCC1CCC2(CCCCC2)CC1)C(CCCCN)CN(CCCCc1ccc(Br)cc1)[C@@H](CCC(=O)O)CN(CCCCCc1ccc(F)cc1)CCC(N)=O
InChIKey: BLOLHJJSGAFUMM-OKTFGQEQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1084.35
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccc(-c3ccccc3)cc12
InChIKey: DNIHSBAQPIXVFK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.94, ALogP 7.11, HBA 3, HBD 2, PSA 62.32, QED 0.28
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@H](O)C2)ccc2[nH]ccc12
InChIKey: PQUHKNDRTYATRD-BFJGLSHQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.51, ALogP 4.35, HBA 5, HBD 3, PSA 87.97, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](O)C2)ccc2[nH]ccc12
InChIKey: PQUHKNDRTYATRD-XQASTXFUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 401.51, ALogP 4.35, HBA 5, HBD 3, PSA 87.97, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(C)(=O)=O)C(C)C2)ccc2[nH]ccc12
InChIKey: DEUHHHBUOZFXCN-GQCTYLIASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.65, ALogP 4.15, HBA 6, HBD 3, PSA 113.91, QED 0.44
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3[nH]c4ccc(Cl)cc4c3F)sc2C1
InChIKey: MVAVQDNPGSCRCB-SOVGHPHASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 561.08, ALogP 3.19, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): COc1cccc(Sc2c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(C3CC3)nc3ccc(F)cc23)c1
InChIKey: NUUQBOZVHMZDIU-GXLYXMFMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG CoA reductase by spectrophotometry
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 465.55, ALogP 5.49, HBA 6, HBD 1, PSA 68.65, QED 0.49
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCCNCC2)ccc2[nH]ccc12
InChIKey: HFSXGAKDODZJBV-GORDUTHDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 400.53, ALogP 4.19, HBA 5, HBD 3, PSA 79.77, QED 0.58
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/CCN1CCNCC1
InChIKey: VBWJOMJNVZBWBF-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.53, ALogP 4.1, HBA 5, HBD 3, PSA 79.77, QED 0.58
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3[nH]c4ccc(Cl)cc4c3Br)sc2C1
InChIKey: DCEKHWXALSASNF-SOVGHPHASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 621.99, ALogP 3.81, HBA 6, HBD 3, PSA 110.43, QED 0.4
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCCCC2)ccc2[nH]ccc12
InChIKey: LOLIGEKXJXAKFQ-AATRIKPKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 371.49, ALogP 4.99, HBA 4, HBD 2, PSA 67.74, QED 0.66
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3[nH]c4ccc(F)cc4c3Cl)sc2C1
InChIKey: PRNHFCBYKORVPK-SOVGHPHASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 561.08, ALogP 3.19, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O.[Cl-]
InChIKey: XXRMYXBSBOVVBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N(C)C)CC2)ccc2[nH]ccc12
InChIKey: CLAXUCQFRATVEQ-GQCTYLIASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 428.58, ALogP 4.92, HBA 5, HBD 2, PSA 70.98, QED 0.56
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(CN)CC2)ccc2[nH]ccc12
InChIKey: BSPJFZBMQCBCCJ-DUXPYHPUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.56, ALogP 4.56, HBA 5, HBD 3, PSA 93.76, QED 0.53
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(c3ccccc3)CC2)ccc2[nH]ccc12
InChIKey: BDJSJCPWFZBQRA-FNORWQNLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.6, ALogP 5.71, HBA 5, HBD 2, PSA 70.98, QED 0.37
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cn4ccc(Cl)cc4n3)sc2C1
InChIKey: BMQNRNJEGSOAQO-QILLFSRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 544.08, ALogP 2.22, HBA 8, HBD 2, PSA 111.94, QED 0.51
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3[nH]c4ccc(Cl)cc4c3C=O)sc2C1
InChIKey: CFKFDPIYKGDUPV-ONTRVFCTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 571.1, ALogP 2.86, HBA 7, HBD 3, PSA 127.5, QED 0.39
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3[nH]c4ccc(Cl)cc4c3C(=O)N(C)C)sc2C1
InChIKey: WCOFJANBYJEZLV-PAXLWEDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 614.17, ALogP 2.75, HBA 7, HBD 3, PSA 130.74, QED 0.39
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4o3)sc2C1
InChIKey: OXDWZBAYLRPOQJ-UCLAIMLFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 544.08, ALogP 3.32, HBA 7, HBD 2, PSA 107.78, QED 0.51
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): C[C@@H]1CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: MMFSFQDCALVVNK-VTLYIQCISA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): NCC1(CC(=O)O)CCCC1
InChIKey: MKGSCDBHUPQQMX-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 157.21, ALogP 0.98, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): CC1CCC(CN)(CC(=O)O)C1
InChIKey: HYVKVSAZCPKHDV-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 171.24, ALogP 1.23, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): C[C@@H]1CC[C@](CN)(CC(=O)O)C1
InChIKey: HYVKVSAZCPKHDV-VXNVDRBHSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 171.24, ALogP 1.23, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)NC(C(=O)O)c1ccc(O)c(OC)c1
InChIKey: ZWTKHFHBGBHKOJ-ZSOXZCCMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.39, ALogP 1.41, HBA 6, HBD 4, PSA 134.19, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)C(=O)O
InChIKey: XZRCMEYKRXIALC-RYUDHWBXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 464.26, ALogP 1.79, HBA 4, HBD 5, PSA 135.96, QED 0.37
Compound (SMILES): Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cn1
InChIKey: YTNADJDHKAORBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 339.42, ALogP 2.7, HBA 7, HBD 1, PSA 77.16, QED 0.77
Compound (SMILES): C[C@@H]1CC[C@@](CN)(CC(=O)O)C1
InChIKey: HYVKVSAZCPKHDV-APPZFPTMSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 171.24, ALogP 1.23, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): CC1(C)CCC(CN)(CC(=O)O)C1
InChIKey: QZBKCCCUSMQVTC-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 185.27, ALogP 1.62, HBA 2, HBD 2, PSA 63.32, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](Cc1cccc(C(=O)O)c1)C(=O)O)C(=O)O
InChIKey: AXXXGJSVTZFQJR-STQMWFEESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.37, ALogP 1.18, HBA 4, HBD 5, PSA 153.03, QED 0.44
Compound (SMILES): C=CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: CPITYBQMVPBERS-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human cloned glutamate carboxypeptidase 2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.32, ALogP 1.97, HBA 4, HBD 5, PSA 144.83, QED 0.16
Compound (SMILES): Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: UDLFOGHOIIYABT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.44, ALogP 3.31, HBA 6, HBD 1, PSA 64.27, QED 0.73
Compound (SMILES): c1cc2cc(-c3nc(N4CC5CCC(C4)O5)c4sccc4n3)ccc2[nH]1
InChIKey: XGYOLCHTMBWRGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 362.46, ALogP 4.21, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): CCCCC1CCC(CN)(CC(=O)O)C1
InChIKey: USZXKKPNEFLRDV-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 213.32, ALogP 2.4, HBA 2, HBD 2, PSA 63.32, QED 0.71
Compound (SMILES): CC(C)CC1CCC(CN)(CC(=O)O)C1
InChIKey: ILWROPVYLIZBFJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 213.32, ALogP 2.25, HBA 2, HBD 2, PSA 63.32, QED 0.74
Compound (SMILES): CC(C)(C)C1CCC(CN)(CC(=O)O)C1
InChIKey: IXSSATLCJUPVIE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.32, ALogP 2.25, HBA 2, HBD 2, PSA 63.32, QED 0.76
Compound (SMILES): COc1cc(C(NC(=O)N[C@@H](CC(C)C)C(=O)OC(C)C)C(=O)O)ccc1O
InChIKey: YQJSQMAWGJFPNF-KNVGNIICSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 396.44, ALogP 2.19, HBA 6, HBD 4, PSA 134.19, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: MMVNGBAMDGGFQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 380.47, ALogP 3.68, HBA 6, HBD 1, PSA 67.35, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1)Nc1cccnc1
InChIKey: IKYYAFMKEGKZGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 458.55, ALogP 4.76, HBA 7, HBD 2, PSA 92.27, QED 0.46
Compound (SMILES): NCC1(CC(=O)O)CCC(c2ccccc2)C1
InChIKey: RKZPSXQBIYRWAK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 233.31, ALogP 2.37, HBA 2, HBD 2, PSA 63.32, QED 0.84
Compound (SMILES): NCC1(CC(=O)O)CCC(Cc2ccccc2)C1
InChIKey: KLZGZONBEGYVSU-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 247.34, ALogP 2.45, HBA 2, HBD 2, PSA 63.32, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)NC(C(=O)O)c1ccc(O)cc1)C(=O)O
InChIKey: YHDSEMIOZROSIQ-PXYINDEMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.33, ALogP 1.32, HBA 4, HBD 5, PSA 135.96, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)NC(C(=O)O)c1cc(O)cc(O)c1)C(=O)O
InChIKey: HSGKJXMTYVREDV-PXYINDEMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.33, ALogP 1.02, HBA 5, HBD 6, PSA 156.19, QED 0.43
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: HOVHLAZIOZBMAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.47, ALogP 3.9, HBA 7, HBD 1, PSA 76.58, QED 0.72
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: BOCKHNDSVLBIHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 458.55, ALogP 4.76, HBA 7, HBD 2, PSA 92.27, QED 0.46
Compound (SMILES): CSCCC[C@H](NC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O
InChIKey: YTCZLXKHXHDWEX-UWVGGRQHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.41, ALogP 1.38, HBA 4, HBD 4, PSA 115.73, QED 0.45
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sc(CN4CCN(C)CC4)cc3n2)cc1
InChIKey: QYBNTJVELFYLOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 507.66, ALogP 3.22, HBA 8, HBD 2, PSA 85.86, QED 0.55
Compound (SMILES): NCC1(CC(=O)O)CCC(CCc2ccccc2)C1
InChIKey: CVTWSVMTOFUNJU-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 261.37, ALogP 2.84, HBA 2, HBD 2, PSA 63.32, QED 0.83
Compound (SMILES): C[C@@H]1CCC(CN)(CC(=O)O)C1
InChIKey: HYVKVSAZCPKHDV-YOXFSPIKSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 171.24, ALogP 1.23, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): CC[C@@H]1CCC(CN)(CC(=O)O)C1
InChIKey: JUNVYYPZXPVIAH-HNHGDDPOSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 185.27, ALogP 1.62, HBA 2, HBD 2, PSA 63.32, QED 0.7
Compound (SMILES): CCC[C@@H]1CCC(CN)(CC(=O)O)C1
InChIKey: QIVCCEZFEVOXGN-BFHBGLAWSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 199.29, ALogP 2.01, HBA 2, HBD 2, PSA 63.32, QED 0.71
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)NC(C(=O)O)c1ccc(O)c(I)c1
InChIKey: OGJKLURHBXZFKE-AMGKYWFPSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.26, ALogP 2.01, HBA 5, HBD 4, PSA 124.96, QED 0.36
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](CCCC(N)=O)C(=O)O
InChIKey: YMYUYLFHMSXBRU-UWVGGRQHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 331.37, ALogP -0.02, HBA 5, HBD 4, PSA 147.82, QED 0.41
Compound (SMILES): C[C@H]1CCC(CN)(CC(=O)O)C1
InChIKey: HYVKVSAZCPKHDV-JAVCKPHESA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 171.24, ALogP 1.23, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): CC[C@H]1CCC(CN)(CC(=O)O)C1
InChIKey: JUNVYYPZXPVIAH-PEHGTWAWSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 185.27, ALogP 1.62, HBA 2, HBD 2, PSA 63.32, QED 0.7
Compound (SMILES): COc1cc(C(NC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O)ccc1O
InChIKey: IJUQWEYSEMLXGP-NKUHCKNESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.36, ALogP 1.32, HBA 5, HBD 5, PSA 145.19, QED 0.47
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: ITYGQBOCBCGBAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 395.49, ALogP 3.48, HBA 6, HBD 2, PSA 79.38, QED 0.71
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sc(CN4CCN(S(C)(=O)=O)CC4)cc3n2)cc1
InChIKey: XUYPPKAYBHIWJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 571.73, ALogP 2.55, HBA 9, HBD 2, PSA 120, QED 0.46
Compound (SMILES): CCC[C@H]1CCC(CN)(CC(=O)O)C1
InChIKey: QIVCCEZFEVOXGN-FTNKSUMCSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 199.29, ALogP 2.01, HBA 2, HBD 2, PSA 63.32, QED 0.71
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: XQXVCGDWWAHZSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 409.52, ALogP 3.87, HBA 6, HBD 2, PSA 79.38, QED 0.68
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: RRNFUKFNHGBQEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 427.51, ALogP 3.82, HBA 6, HBD 2, PSA 79.38, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)NC(C(=O)O)c1ccc(O)c(I)c1)C(=O)OC(C)C
InChIKey: UKLPNWBKDWKCMC-CFMCSPIPSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCaP cells by fluorescence based NAALADase assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 492.31, ALogP 2.79, HBA 5, HBD 4, PSA 124.96, QED 0.33
Compound (SMILES): CN1CCN(Cc2cc3nc(-c4ccc(NC(=O)NC5CC5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIKey: ASHVJCPRWLMYPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 533.7, ALogP 3.76, HBA 8, HBD 2, PSA 85.86, QED 0.5