lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1
InChIKey: CSLVGODBTQVCKU-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 421.45, ALogP 1.91, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCc3cccc(-c4cnc(N5CCN(C(=O)CCc6cn(CCOCCOCCC(=O)NCCCCn7nc(-c8ccc9nc(N)oc9c8)c8c(N)ncnc87)nn6)CC5)nc4)c3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: YEBIJSJJDPYSFG-ALPBTGLPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as measuring phosphorylated P70S6K incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1784.18
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)C[C@@H]2C)n1C
InChIKey: IJKMMCIUUSMYJP-NRFANRHFSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.09, ALogP 4.67, HBA 6, HBD 0, PSA 58.75, QED 0.46
Compound (SMILES): CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc21
InChIKey: XGKILEKRCLGRHL-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 408.47, ALogP 3.19, HBA 9, HBD 3, PSA 150.77, QED 0.46
Compound (SMILES): CC1(C)COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2(C)C)n1
InChIKey: BFWNUTHNJXXPSV-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)n1C
InChIKey: NPZGBXGMPLHOLI-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.66, ALogP 3.23, HBA 9, HBD 0, PSA 108.57, QED 0.47
Compound (SMILES): Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)c(F)cc3C#N)CC2)n1C
InChIKey: JAIMBGXDCZXCJM-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.05, ALogP 3.82, HBA 7, HBD 0, PSA 71.64, QED 0.48
Compound (SMILES): CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIKey: PZLDVTRVPWMLFG-QMMMGPOBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 384.42, ALogP 3.13, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2OC(F)F)CC1
InChIKey: CSTRZYJUXMVMTK-DEOSSOPVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.67, ALogP 4.7, HBA 7, HBD 2, PSA 81.17, QED 0.41
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccccc3)C(C(N)=O)C2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1
InChIKey: IXGXFXPKQGUFLV-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.7, ALogP 4.52, HBA 6, HBD 2, PSA 105.7, QED 0.45
Compound (SMILES): CNC(=O)c1cc(F)ccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
InChIKey: LQOZCVYFWINNKE-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.7, ALogP 4.72, HBA 6, HBD 2, PSA 91.71, QED 0.45
Compound (SMILES): CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIKey: HGZCDZAZJVNMKO-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 384.42, ALogP 2.96, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCCOCCOCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: SUJIALJWEKSGPM-SJLQVODTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 1032.32
Compound (SMILES): CC(C)CC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: JGRISWOXHZGZPV-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 338.42, ALogP 3.24, HBA 7, HBD 2, PSA 107.09, QED 0.75
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCCOCCOCCOCCOCCOCCOCCOCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: FGLBYLXBDSWYMS-ZUEOZOSKSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 1252.58
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCC3COCCOCCOCCO3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: NCAZCDLIVOSTMU-GLWXMXPSSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 1088.38
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(OCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCCN1CCOC(C)(C)C1
InChIKey: UTHMBBRRISIROG-WGKWZLCJSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC-3 cells assessed as measuring phosphorylated S6K level incubated for 24 hrs by AlphaLISA assay
Measurement: IC50 < 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 1099.45
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)/C(=N\OCc2cn(-c3cnc(N4CCN(c5ncc(C(=O)NCCOCCC(=O)NCCCCn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)cn5)CC4)nc3)nn2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: IWKRNANVYFPJQY-SKKXZCMUSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as measuring phosphorylated P70S6K incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1746.09
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cnn(-c2ccc(F)cc2)c1
InChIKey: NEPGOCUKNORYKY-WZUFQYTHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human SW620 cells assessed as measuring phosphorylated p70S6K level incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 305.36, ALogP 2.5, HBA 5, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CC1(C)COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1
InChIKey: CSLVGODBTQVCKU-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.45, ALogP 1.91, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCc3cccc(-c4cnc(N5CCN(C(=O)CCc6cn(CCOCCOCCC(=O)NCCCCn7nc(-c8ccc9nc(N)oc9c8)c8c(N)ncnc87)nn6)CC5)nc4)c3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: YEBIJSJJDPYSFG-ALPBTGLPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as measuring phosphorylated 4EBP1 incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 <= 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1784.18
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)C[C@@H]2C)n1C
InChIKey: IJKMMCIUUSMYJP-NRFANRHFSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.09, ALogP 4.67, HBA 6, HBD 0, PSA 58.75, QED 0.46
Compound (SMILES): CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc21
InChIKey: XGKILEKRCLGRHL-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 408.47, ALogP 3.19, HBA 9, HBD 3, PSA 150.77, QED 0.46
Compound (SMILES): CC1(C)COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2(C)C)n1
InChIKey: BFWNUTHNJXXPSV-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)n1C
InChIKey: NPZGBXGMPLHOLI-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.66, ALogP 3.23, HBA 9, HBD 0, PSA 108.57, QED 0.47
Compound (SMILES): Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)c(F)cc3C#N)CC2)n1C
InChIKey: JAIMBGXDCZXCJM-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.05, ALogP 3.82, HBA 7, HBD 0, PSA 71.64, QED 0.48
Compound (SMILES): CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIKey: PZLDVTRVPWMLFG-QMMMGPOBSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.42, ALogP 3.13, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2C[C@@H]3C[C@H]2C[C@H]3O)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: PWOJHTAZPQKPPN-MCVDMIQGSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human Jurkat cells assessed as inhibition of S6K phosphorylation incubated for 4 hrs by Western blot analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 896.17, ALogP 6.41, HBA 12, HBD 3, PSA 186.2, QED 0.16
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2OC(F)F)CC1
InChIKey: CSTRZYJUXMVMTK-DEOSSOPVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.67, ALogP 4.7, HBA 7, HBD 2, PSA 81.17, QED 0.41
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccccc3)C(C(N)=O)C2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1
InChIKey: IXGXFXPKQGUFLV-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.7, ALogP 4.52, HBA 6, HBD 2, PSA 105.7, QED 0.45
Compound (SMILES): CNC(=O)c1cc(F)ccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
InChIKey: LQOZCVYFWINNKE-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.7, ALogP 4.72, HBA 6, HBD 2, PSA 91.71, QED 0.45
Compound (SMILES): CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIKey: HGZCDZAZJVNMKO-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 384.42, ALogP 2.96, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCCOCCOCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: SUJIALJWEKSGPM-SJLQVODTSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 1032.32
Compound (SMILES): CC(C)CC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: JGRISWOXHZGZPV-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 338.42, ALogP 3.24, HBA 7, HBD 2, PSA 107.09, QED 0.75
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCCOCCOCCOCCOCCOCCOCCOCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: FGLBYLXBDSWYMS-ZUEOZOSKSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 1252.58
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCC3COCCOCCOCCO3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: NCAZCDLIVOSTMU-GLWXMXPSSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 1088.38
Compound (SMILES): Cc1c(/C=C2\SC(=S)NC2=O)cnn1-c1ccccc1
InChIKey: JBFBLQCKXXJPAX-GHXNOFRVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human SW620 cells assessed as measuring phosphorylated p70S6K level incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.4, ALogP 2.67, HBA 5, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(OCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCCN1CCOC(C)(C)C1
InChIKey: UTHMBBRRISIROG-WGKWZLCJSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as measuring phosphorylated Akt level incubated for 24 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1099.45
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)/C(=N\OCc2cn(-c3cnc(N4CCN(c5ncc(C(=O)NCCOCCC(=O)NCCCCn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)cn5)CC4)nc3)nn2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: IWKRNANVYFPJQY-SKKXZCMUSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as measuring phosphorylated 4EBP1 incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 <= 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1746.09
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCc3cccc(-c4cnc(N5CCN(C(=O)CCc6cn(CCOCCOCCC(=O)NCCCCn7nc(-c8ccc9nc(N)oc9c8)c8c(N)ncnc87)nn6)CC5)nc4)c3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: YEBIJSJJDPYSFG-ALPBTGLPSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MDA-MB-468 cells assessed as measuring phosphorylated AKT incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 > 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1784.18
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: WLHXVOYGBREFJO-LBPRGKRZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)/C(=N\OCc2cn(-c3cnc(N4CCN(c5ncc(C(=O)NCCOCCC(=O)NCCCCn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)cn5)CC4)nc3)nn2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: IWKRNANVYFPJQY-SKKXZCMUSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MDA-MB-468 cells assessed as measuring phosphorylated AKT incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 > 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1746.09
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@H]2COCCN32)cn1
InChIKey: KDKHUZABTIJMDY-LBPRGKRZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: WLHXVOYGBREFJO-LBPRGKRZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: CPKLUQZOENPOAC-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 3, HBA 9, HBD 1, PSA 96.25, QED 0.6
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@H]2COCCN32)cn1
InChIKey: KDKHUZABTIJMDY-LBPRGKRZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(-c1cc3cc(O)cc(Cl)c3[nH]1)nn2C1CCOCC1
InChIKey: ZQEMGSHFLAOJBZ-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 384.83, ALogP 3.27, HBA 7, HBD 3, PSA 114.87, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2nc(-c3cc4c(Cl)ccc(O)c4[nH]3)c3c(N)ncnc32)CC1
InChIKey: ATJKHELAJSCQES-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 425.88, ALogP 3.1, HBA 7, HBD 3, PSA 125.95, QED 0.45
Compound (SMILES): CC1(C)COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1
InChIKey: CSLVGODBTQVCKU-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.45, ALogP 1.91, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)C[C@@H]2C)n1C
InChIKey: IJKMMCIUUSMYJP-NRFANRHFSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.09, ALogP 4.67, HBA 6, HBD 0, PSA 58.75, QED 0.46
Compound (SMILES): CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc21
InChIKey: XGKILEKRCLGRHL-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 408.47, ALogP 3.19, HBA 9, HBD 3, PSA 150.77, QED 0.46
Compound (SMILES): CC1(C)COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2(C)C)n1
InChIKey: BFWNUTHNJXXPSV-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)n1C
InChIKey: NPZGBXGMPLHOLI-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.66, ALogP 3.23, HBA 9, HBD 0, PSA 108.57, QED 0.47
Compound (SMILES): Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)c(F)cc3C#N)CC2)n1C
InChIKey: JAIMBGXDCZXCJM-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.05, ALogP 3.82, HBA 7, HBD 0, PSA 71.64, QED 0.48
Compound (SMILES): CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIKey: PZLDVTRVPWMLFG-QMMMGPOBSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.42, ALogP 3.13, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2OC(F)F)CC1
InChIKey: CSTRZYJUXMVMTK-DEOSSOPVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.67, ALogP 4.7, HBA 7, HBD 2, PSA 81.17, QED 0.41
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccccc3)C(C(N)=O)C2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1
InChIKey: IXGXFXPKQGUFLV-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.7, ALogP 4.52, HBA 6, HBD 2, PSA 105.7, QED 0.45
Compound (SMILES): CNC(=O)c1cc(F)ccc1N1CCN(C(=O)c2cc(NC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
InChIKey: LQOZCVYFWINNKE-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human MCF7 cells assessed as measuring phosphorylated AKT incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.7, ALogP 4.72, HBA 6, HBD 2, PSA 91.71, QED 0.45
Compound (SMILES): CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIKey: HGZCDZAZJVNMKO-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 384.42, ALogP 2.96, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCCOCCOCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: SUJIALJWEKSGPM-SJLQVODTSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 1032.32
Compound (SMILES): CC(C)CC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: JGRISWOXHZGZPV-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 338.42, ALogP 3.24, HBA 7, HBD 2, PSA 107.09, QED 0.75
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCCOCCOCCOCCOCCOCCOCCOCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: FGLBYLXBDSWYMS-ZUEOZOSKSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 1252.58
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCC3COCCOCCOCCO3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: NCAZCDLIVOSTMU-GLWXMXPSSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 1088.38
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(OCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCCN1CCOC(C)(C)C1
InChIKey: UTHMBBRRISIROG-WGKWZLCJSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as measuring phosphorylated Akt level incubated for 24 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1099.45
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCc3cccc(-c4cnc(N5CCN(C(=O)CCc6cn(CCOCCOCCC(=O)NCCCCn7nc(-c8ccc9nc(N)oc9c8)c8c(N)ncnc87)nn6)CC5)nc4)c3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: YEBIJSJJDPYSFG-ALPBTGLPSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human MDA-MB-468 cells assessed as measuring phosphorylated AKT incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 > 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1784.18
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)/C(=N\OCc2cn(-c3cnc(N4CCN(c5ncc(C(=O)NCCOCCC(=O)NCCCCn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)cn5)CC4)nc3)nn2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: IWKRNANVYFPJQY-SKKXZCMUSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human MDA-MB-468 cells assessed as measuring phosphorylated AKT incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 > 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1746.09
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: WLHXVOYGBREFJO-LBPRGKRZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@H]2COCCN32)cn1
InChIKey: KDKHUZABTIJMDY-LBPRGKRZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MKFKEVRSEYIPRD-TXAVNGFNSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 3984.46
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1Cl
InChIKey: KDUPLHIWRBQFEC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.19, ALogP 3.42, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCOCC5)ccn4)c3)cc21
InChIKey: GYFJDZVSZGIZDZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 443.51, ALogP 3.69, HBA 8, HBD 1, PSA 98.06, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(F)c(-c2nc(C3=Cc4ccccc4OC3)no2)c1
InChIKey: HXHFFSHVHQOCKH-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2/TLR1 transfected in HEK293T cells incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 30.06 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.28, ALogP 3.72, HBA 6, HBD 0, PSA 91.29, QED 0.53
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C#N)cn1
InChIKey: GGTPTLANFCGFPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 445.55, ALogP 1.35, HBA 9, HBD 2, PSA 137.03, QED 0.65
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)nc2)CC1
InChIKey: HYPSIGLBLBWTCY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.46
Compound (SMILES): CCOC(=O)CN1CCc2nc(C(=O)Nc3cccc(-c4cccc(C#N)c4F)c3Cl)ccc2C1
InChIKey: RBYAHRURMDASQK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.94, ALogP 4.59, HBA 6, HBD 1, PSA 95.32, QED 0.51
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(S(=O)(=O)c2cc[nH]n2)n1
InChIKey: PUVDGMJXZNQHMY-LLVKDONJSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.51, ALogP 0.29, HBA 9, HBD 1, PSA 135.21, QED 0.67
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc3nccn3c2)nc2c1ccn2S(C)(=O)=O
InChIKey: OCEQHKBPNGJNJX-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.48, ALogP 1.78, HBA 9, HBD 0, PSA 94.62, QED 0.51
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3cc(F)c(F)cc32)C(=O)O)c1F
InChIKey: LXYBJVGMCKOMFL-ZDUSSCGKSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 484.82, ALogP 1.71, HBA 5, HBD 4, PSA 133.29, QED 0.4
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)cc(OC)c1CNCC(O)CO
InChIKey: UYBKRYIFWTVUHL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 227.56 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.52, ALogP 3.34, HBA 7, HBD 3, PSA 97.25, QED 0.32
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)cn1
InChIKey: KSGRHPFFOUUFPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 462.5, ALogP 1.97, HBA 8, HBD 2, PSA 113.24, QED 0.67
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(N(C)c2cc[nH]n2)n1
InChIKey: LPJJEBVSOGPSQH-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.49, ALogP 1.23, HBA 8, HBD 1, PSA 104.31, QED 0.81
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: PRENRORKUNNRMW-INIZCTEOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.85, ALogP 2, HBA 5, HBD 3, PSA 113.32, QED 0.55
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CNC(CO)(CO)CO)c(OCc3cccc(C#N)c3)c2C)cccc1-c1ccccc1
InChIKey: ZEKBMZNFLMZDQB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 108.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 566.65, ALogP 4.45, HBA 8, HBD 4, PSA 132.04, QED 0.15
Compound (SMILES): O=C(O)CN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: YAHBFTAUXKIAHZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 15.73 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.88, ALogP 4.56, HBA 4, HBD 1, PSA 62.66, QED 0.63
Compound (SMILES): NC1CCN(c2nc3c(C(F)F)c(Br)c(Br)cc3n2C2CCOCC2)CC1
InChIKey: YNDBBOIGGIYLEX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 508.21, ALogP 4.78, HBA 5, HBD 1, PSA 56.31, QED 0.65
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCOCC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: UHAFYAHMDIGMNP-MGBGTMOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 737.64, ALogP 5.99, HBA 11, HBD 3, PSA 148.64, QED 0.1
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccnc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)c2)CC1
InChIKey: FRUDYEUOYPWKKU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 484.61, ALogP 4.38, HBA 8, HBD 1, PSA 92.07, QED 0.43
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: GFPADOXPUVWONC-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.48, ALogP 1.4, HBA 8, HBD 1, PSA 106, QED 0.7
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(c4ccc(-c5c[nH]c(=O)[nH]c5=O)nn4)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: ICTXGCCBVKEWBF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 895.42, ALogP 6.65, HBA 12, HBD 2, PSA 179, QED 0.13
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCN4CCC(O)CC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: WZDMIJBITADGRU-MGBGTMOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 737.64, ALogP 5.73, HBA 11, HBD 4, PSA 159.64, QED 0.1
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: GLAPOVNKDGONRS-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 417.81, ALogP 0.38, HBA 6, HBD 4, PSA 146.18, QED 0.44
Compound (SMILES): CC(=O)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: HMVWWOIJMGSMLE-VIFPVBQESA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.14, ALogP 1.31, HBA 3, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: QGOXLUXYLLZODC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 493.39, ALogP 3.46, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNC[C@@H](O)CO
InChIKey: SFWIUIYKYBYQNA-HXUWFJFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 302.13 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.49, ALogP 3.33, HBA 6, HBD 3, PSA 88.02, QED 0.36
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncncc32)C(=O)O)c1F
InChIKey: NOWFLJYSWCXTKI-JTQLQIEISA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 450.81, ALogP 0.22, HBA 7, HBD 4, PSA 159.07, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(N3CC[N+](C)(C)CC3)cc2)n1.[I-]
InChIKey: ODALIESSOHQJKR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.44, ALogP 2.54, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1[nH]c(C)c(Br)c1Cl)CC2
InChIKey: CPRWBXAOXHLKLE-QMMMGPOBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated supercoiling of relaxed plasmid by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 489.78, ALogP 2.98, HBA 6, HBD 3, PSA 113.18, QED 0.44
Compound (SMILES): COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)c1
InChIKey: UYFWMFUZOVXVQT-IJKAKZEKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Inhibition of VHL (unknown origin) (1 to 213 residues)/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) using (FAM)-labeled HIF-1alpha peptide as substrate incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.42, ALogP 1.74, HBA 7, HBD 2, PSA 122.6, QED 0.65
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CN[C@@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: YKBVSHBBFUNEQL-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.58, ALogP 4.87, HBA 7, HBD 3, PSA 128.88, QED 0.18
Compound (SMILES): Cc1cc2[nH]c(=O)n(CC(=O)NC[C@H](NC(=O)c3c(Cl)ccc(C)c3F)C(=O)O)c2cc1C
InChIKey: JTUKSGXZGMYCDU-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 476.89, ALogP 2.05, HBA 5, HBD 4, PSA 133.29, QED 0.41
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4ccc(C(=O)N5CCCN(C)CC5)cn4)c3)cc21
InChIKey: AKVXZHCGYWIYJU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.47
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCCN(C)CC5)ccn4)c3)cc21
InChIKey: GYGIXVNDVQQAPJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.47
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCN(c2ccc(-c3c[nH]c(=O)[nH]c3=O)nn2)CC1
InChIKey: ODFOQTUPQNKKDJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 591.67, ALogP 3.8, HBA 9, HBD 2, PSA 129.33, QED 0.26
Compound (SMILES): COc1cc(F)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c(Cl)c1
InChIKey: OQDKBZBKHWYBSI-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ccccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: NOWPZZTUHQEXDJ-ZDUSSCGKSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.27, ALogP 1.64, HBA 5, HBD 4, PSA 133.29, QED 0.43
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: CSLQLGSEIRMSEY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 804.41, ALogP 7.7, HBA 8, HBD 1, PSA 129.2, QED 0.14
Compound (SMILES): Cc1c(C(=O)Oc2cc(OCc3cccc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1ccccc1
InChIKey: RMASIZXOUPNHBB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 118.12 nM (pChEMBL 6.929999828338623)
Descriptors: MW 557.05, ALogP 5.43, HBA 7, HBD 3, PSA 111.81, QED 0.17
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1Cl
InChIKey: KDUPLHIWRBQFEC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 338.19, ALogP 3.42, HBA 2, HBD 2, PSA 66.4, QED 0.88