lovingscience/chembl-v37-raw-activities huggingface dataset:
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](OCCCN3CCOC(C)(C)C3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCC(n3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)CC2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: PSBRTVBGCMNBIN-SAJNNVQISA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 1828.31
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC2(C)C
InChIKey: PCZIHLUSNJIPJG-RJRAAHCASA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1717.74
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCN)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
InChIKey: QHPSFIKTRMNNLZ-TZHKBYJCSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1831.93
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: ASTGJZHWOAPURB-DJRMSAAUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 317 nM (pChEMBL 6.5)
Descriptors: MW 1600.48
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: WLHXVOYGBREFJO-GFCCVEGCSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CC(C)CC1CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: UUWNQXUHQXRBNH-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 324.39, ALogP 3.06, HBA 7, HBD 2, PSA 107.09, QED 0.76
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: AXESGCAZRMAOJU-JETRBJTASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as inhibition constant by FITC- Competitive binding assay
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1004.02
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]1OC(=O)NCCc1ccccc1
InChIKey: QCTFVKSUOJNDIU-PKWAGSGHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 1091.39
Compound (SMILES): CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CCC1
InChIKey: IRCGXDFJTQYSNR-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 364.41, ALogP 2.57, HBA 9, HBD 3, PSA 147.69, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCNC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: HOZHRWQAIWSTIC-FHJXQBLUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1863.98
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCn5cc(CCCCO[C@@H]6CC[C@@H](C[C@@H](C)[C@@H]7CC(=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)[C@@H](OC)C[C@@H]8CC[C@@H](C)[C@@](O)(O8)C(=O)C(=O)N8CCCC[C@H]8C(=O)O7)C[C@H]6OC)nn5)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: BULCAZWQSLGSEA-ZPJDDYFKSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 1818.27
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)C(C)C
InChIKey: OEGDDALGWUPNPV-IICYXNPTSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as inhibition constant by FITC- Competitive binding assay
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1316.44
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: OJOXAEQFLONDRX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.68, ALogP 3.46, HBA 10, HBD 1, PSA 99.49, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CNC(=O)CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: OWXLZXYNCAFGAK-ZEVGJPGMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1863.98
Compound (SMILES): Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3Cl)CC2)c1C#N
InChIKey: YBVDOWOAPVPVJA-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 503.05, ALogP 3.83, HBA 6, HBD 0, PSA 58.75, QED 0.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC(C)(C)[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CSSC[C@@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: HUFVTTXOVNSUAU-RJRAAHCASA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1718.72
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(C)(C)SSC(C)(C)[C@@H](NC(=O)CN)C(=O)N2
InChIKey: MXCGAVBCIMSYFN-GBYOZMAQSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1746.78
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3cccnc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1
InChIKey: BMXAXHINKBUJQZ-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 587.75, ALogP 3.57, HBA 8, HBD 2, PSA 135.66, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)C(C)C
InChIKey: QUFWKFRAPFXQON-ISEXULAQSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as inhibition constant by FITC- Competitive binding assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1346.42
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: AHYSBNRBQNWZCU-DJRMSAAUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1647.48
Compound (SMILES): Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3C#N)CC2)c1C#N
InChIKey: YKMDFLBFXDXLSC-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 493.62, ALogP 3.05, HBA 7, HBD 0, PSA 82.54, QED 0.54
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: PQJVLWPNSCZDOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 432.53, ALogP 4.24, HBA 8, HBD 1, PSA 93.01, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: BNNGAADQWHAZEM-VFWMWCIBSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response incubated for 5 mins in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1571.82
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1C/C=C/C[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: RZDAICIZSGDUTL-OEGYHRNRSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response incubated for 5 mins in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 1533.72
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: JWXFZMDNUUBYBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 461.57, ALogP 3.39, HBA 9, HBD 1, PSA 96.25, QED 0.56
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: FOONPBHFJMPFDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 434.5, ALogP 3.08, HBA 9, HBD 1, PSA 102.24, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccn(-c2ccccn2)n1
InChIKey: YSPVLADFQCURFJ-CLFYSBASSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human SW620 cells assessed as measuring phosphorylated p70S6K level incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 288.36, ALogP 1.76, HBA 6, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCNC(=O)CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: RMYJWAPIAJYUOJ-BHADAQERSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1878.01
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: QCNKDSJWOJFCOY-TZZKQGOXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1597.68
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3[S@](C)(=N)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIKey: BQSHYPCVOOBERM-HUESYALOSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 588.75, ALogP 5.39, HBA 7, HBD 2, PSA 103.53, QED 0.4
Compound (SMILES): COc1cccc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)[nH]c12
InChIKey: ZEKMMWTXUQTYFE-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 364.41, ALogP 2.92, HBA 7, HBD 2, PSA 103.87, QED 0.58
Compound (SMILES): CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CSC1
InChIKey: YTOAJUIMCNAYNE-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 382.45, ALogP 2.13, HBA 10, HBD 3, PSA 147.69, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCNC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: RMYJWAPIAJYUOJ-RSGUKZORSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1878.01
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)c(CO)c2)CC1
InChIKey: DFMUHQAPDBQRFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 110.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 491.6, ALogP 2.88, HBA 10, HBD 2, PSA 116.48, QED 0.48
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)(C)SSC2(C)C
InChIKey: FFKWSPGRPFQDPJ-CBLYPWAKSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 1746.78
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@H](CO)C2)c(C)c1NC1CCN(c2cccnn2)CC1
InChIKey: YTQAUCZNPTYTRY-DEOSSOPVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 533.65, ALogP 3.34, HBA 8, HBD 2, PSA 97.72, QED 0.5
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3cncc4cn[nH]c34)CC2)nc1NC1CCN(c2ccccc2C#N)CC1
InChIKey: YLDJDXDYJDCIEK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 535.66, ALogP 3.88, HBA 8, HBD 2, PSA 117.07, QED 0.4
Compound (SMILES): O=c1c(-c2ccco2)nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1
InChIKey: VMFHRXHYPSPINH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 4.14, HBA 9, HBD 1, PSA 98.31, QED 0.48
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1cc(=O)[nH]c(=O)[nH]1
InChIKey: NHEYFOFIAUDUOY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using topoisomerase II treated decatenated kDNA as substrate incubated for 15 to 30 mins by agarose gel electrophoresis analysis
Measurement: IC50 = 1723 nM (pChEMBL 5.760000228881836)
Descriptors: MW 498.47, ALogP 0.31, HBA 8, HBD 4, PSA 160.6, QED 0.38
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: OUZPMRXAYLUSAK-BBOAGKTOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1614.06
Compound (SMILES): CCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: CEPOCJCCKQHPAE-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 310.36, ALogP 2.6, HBA 7, HBD 2, PSA 107.09, QED 0.75
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2nc(C(C)=O)c(=O)n(C3CCCC3)c2n1
InChIKey: XOXVIZNYGNMVCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 4475 nM (pChEMBL 5.349999904632568)
Descriptors: MW 477.57, ALogP 3.01, HBA 10, HBD 1, PSA 105.48, QED 0.54
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: QBWRFKHHWQEROP-DJRMSAAUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1539.57
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](OCCSCCSCCO)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: FFLDLTVATCIHHJ-SJLQVODTSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 1064.46
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4nc(-c5ccco5)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: QYSFRTVPLXILIJ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 940.1 nM (pChEMBL 6.03000020980835)
Descriptors: MW 485.59, ALogP 4.45, HBA 9, HBD 1, PSA 92.32, QED 0.43
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](OCCCN3CCOC(C)(C)C3)[C@H](OC)C2)CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)ccc3C2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: VWPZPJAVDZTKTH-LXFLLOALSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 1874.38
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: OYZWCBHNXUMCPU-XTDTXPIQSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) incubated for 1 to 2 hrs in presence of tracer 21 by competitive fluorescence polarization assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1014.1
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cnn(-c2cccnc2)c1
InChIKey: XITDUDYYAZYCHU-WMZJFQQLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human SW620 cells assessed as measuring phosphorylated p70S6K level incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 288.36, ALogP 1.76, HBA 6, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCn5cc(CCCCO[C@@H]6CC[C@@H](C[C@@H](C)[C@@H]7C[C@@H](OC)[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)[C@@H](OC)C[C@@H]8CC[C@@H](C)[C@@](O)(O8)C(=O)C(=O)N8CCCC[C@H]8C(=O)O7)C[C@H]6OC)nn5)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: QEJYMWIIAFWDAS-UNCKKIIBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 1834.31
Compound (SMILES): CN(C)C(=O)C1CCC(Oc2nc(-c3ccc(N)nc3)nc(N3CCOCC3)n2)CC1
InChIKey: XZLBNRWBFQNOFI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 1.38, HBA 9, HBD 1, PSA 119.59, QED 0.75
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIKey: IEEJBCKDNGRROT-VWLOTQADSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 542.66, ALogP 4.11, HBA 7, HBD 2, PSA 95.73, QED 0.48
Compound (SMILES): CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIKey: CVMZRJQIEUQWJM-VIFPVBQESA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 366.43, ALogP 2.99, HBA 9, HBD 3, PSA 147.69, QED 0.5
Compound (SMILES): CC1(Cn2nc(-c3ccc4oc(N)nc4c3F)c3c(N)nc(N)nc32)CCC1
InChIKey: JUVAOVBSTMBYPN-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 382.4, ALogP 2.71, 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(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@@H]1C
InChIKey: MHUXWVXSHPKHOH-UMFRNSKPSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 1085.43
Compound (SMILES): Cc1c(CN2C3CCC2CN(c2ccccc2C#N)C3)cc(C(=O)N2CCN(c3ccccn3)CC2)n1C
InChIKey: DVKYZVMXIFFGCQ-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 509.66, ALogP 3.42, HBA 7, HBD 0, PSA 71.64, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc1
InChIKey: CKMFOJUFMRCWJJ-NRFANRHFSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 4.02, HBA 7, HBD 2, PSA 117.83, QED 0.63
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
InChIKey: PREQDDPQCXZODC-TZHKBYJCSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human alpha2beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1873.97
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1NC1CCN(c2ccccc2C#N)CC1
InChIKey: PORABIULAYKSHM-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 574.71, ALogP 2.66, HBA 9, HBD 2, PSA 148.55, QED 0.45
Compound (SMILES): Nc1ncc(-c2nc(N3C4CCC3COC4)nc(N3C4COCC3COC4)n2)c(C(F)F)n1
InChIKey: TXZDQMGQQGAAGN-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 462.46, ALogP 0.82, HBA 11, HBD 1, PSA 124.64, QED 0.69
Compound (SMILES): CC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
InChIKey: SRNMUDAJXGNOIO-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 352.4, ALogP 2.43, HBA 9, HBD 3, PSA 147.69, QED 0.5
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1C/C=C\CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: LOWNMGBSMQTWIP-GLVZFHOMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1529.65
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCN(C5CCCC5)CC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: ZNTIUNUWTBBLGR-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 138.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 501.64, ALogP 4.31, HBA 9, HBD 1, PSA 96.25, QED 0.5
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cnc4[nH]ccc4c3)nc(N3CCOCC3)n2)c(F)c1
InChIKey: NPNMZRJREJBKKG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 463.47, ALogP 2.88, HBA 8, HBD 1, PSA 109.36, QED 0.48
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: SDRUIRUVJRQJDP-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 3.85, HBA 8, HBD 1, PSA 93.01, QED 0.63
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](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cccc(C(=O)NC6=NCCS6)c5)c5c(N)ncnc54)nn3)[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: RTNIDVIKBKRJNV-FEIHLVJKSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 1780.25
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]1OCCCN1C[C@@H](C)O[C@@H](C)C1
InChIKey: CRYXPWDLRGLZDJ-HBKVEUHOSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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](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](OCCOCCO)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: SZLDHHYNQHTTRI-UNASQXLBSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 988.27, ALogP 5.56, HBA 15, HBD 4, PSA 224.89, QED 0.09
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](OCCCN3CCOC(C)(C)C3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)ccc3C2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: ZBPSKLNSJKJKLB-XRLYFYKLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 1890.38
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@H]1C
InChIKey: MHUXWVXSHPKHOH-ZEMJUZMISA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 1085.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JWLUUUDPTVFYQJ-ULMVMLMRSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of human recombinant integrin alphavbeta6 incubated for 1 hr by ELISA assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 595.66, ALogP -3.36, HBA 8, HBD 10, PSA 287.79, QED 0.08
Compound (SMILES): CSCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: YZESSOQLEODPGP-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 342.43, ALogP 2.55, HBA 8, HBD 2, PSA 107.09, QED 0.75
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](OCCCN3CCOC(C)(C)C3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCC(n3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)CC2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: PSBRTVBGCMNBIN-SAJNNVQISA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 1828.31
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: WLHXVOYGBREFJO-GFCCVEGCSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CC(C)CC1CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: UUWNQXUHQXRBNH-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 324.39, ALogP 3.06, HBA 7, HBD 2, PSA 107.09, QED 0.76
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: AXESGCAZRMAOJU-JETRBJTASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) incubated for 1 to 2 hrs in presence of tracer 21 by competitive fluorescence polarization assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1004.02
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]1OC(=O)NCCc1ccccc1
InChIKey: QCTFVKSUOJNDIU-PKWAGSGHSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 1091.39
Compound (SMILES): CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CCC1
InChIKey: IRCGXDFJTQYSNR-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.41, ALogP 2.57, HBA 9, HBD 3, PSA 147.69, QED 0.5
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCn5cc(CCCCO[C@@H]6CC[C@@H](C[C@@H](C)[C@@H]7CC(=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)[C@@H](OC)C[C@@H]8CC[C@@H](C)[C@@](O)(O8)C(=O)C(=O)N8CCCC[C@H]8C(=O)O7)C[C@H]6OC)nn5)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: BULCAZWQSLGSEA-ZPJDDYFKSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
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 1818.27
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: OJOXAEQFLONDRX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 530.68, ALogP 3.46, HBA 10, HBD 1, PSA 99.49, QED 0.48
Compound (SMILES): Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3Cl)CC2)c1C#N
InChIKey: YBVDOWOAPVPVJA-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 503.05, ALogP 3.83, HBA 6, HBD 0, PSA 58.75, QED 0.53
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3cccnc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1
InChIKey: BMXAXHINKBUJQZ-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 587.75, ALogP 3.57, HBA 8, HBD 2, PSA 135.66, QED 0.45
Compound (SMILES): Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3C#N)CC2)c1C#N
InChIKey: YKMDFLBFXDXLSC-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 493.62, ALogP 3.05, HBA 7, HBD 0, PSA 82.54, QED 0.54
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: PQJVLWPNSCZDOG-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 563.8 nM (pChEMBL 6.25)
Descriptors: MW 432.53, ALogP 4.24, HBA 8, HBD 1, PSA 93.01, QED 0.6
Compound (SMILES): C[C@H]1COC[C@H](C)N1c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(-c2cnc(N)s2)n1
InChIKey: PLJMSCIVANOIEI-STQMWFEESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 455.54, ALogP 2.69, HBA 10, HBD 1, PSA 119.59, QED 0.62
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: JWXFZMDNUUBYBZ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.57, ALogP 3.39, HBA 9, HBD 1, PSA 96.25, QED 0.56
Compound (SMILES): CC(=O)c1nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: FOONPBHFJMPFDT-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 167.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 434.5, ALogP 3.08, HBA 9, HBD 1, PSA 102.24, QED 0.61
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cnn(-c2ccc(Cl)cc2)c1
InChIKey: NRXAIYMSWFXNLC-WZUFQYTHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human SW620 cells assessed as measuring phosphorylated p70S6K level incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 321.81, ALogP 3.01, HBA 5, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3[S@](C)(=N)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIKey: BQSHYPCVOOBERM-HUESYALOSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 588.75, ALogP 5.39, HBA 7, HBD 2, PSA 103.53, QED 0.4
Compound (SMILES): CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CSC1
InChIKey: YTOAJUIMCNAYNE-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 382.45, ALogP 2.13, HBA 10, HBD 3, PSA 147.69, QED 0.48
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)c(CO)c2)CC1
InChIKey: DFMUHQAPDBQRFA-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 491.6, ALogP 2.88, HBA 10, HBD 2, PSA 116.48, QED 0.48
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@H](CO)C2)c(C)c1NC1CCN(c2cccnn2)CC1
InChIKey: YTQAUCZNPTYTRY-DEOSSOPVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 533.65, ALogP 3.34, HBA 8, HBD 2, PSA 97.72, QED 0.5
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3cncc4cn[nH]c34)CC2)nc1NC1CCN(c2ccccc2C#N)CC1
InChIKey: YLDJDXDYJDCIEK-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 535.66, ALogP 3.88, HBA 8, HBD 2, PSA 117.07, QED 0.4
Compound (SMILES): O=c1c(-c2ccco2)nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1
InChIKey: VMFHRXHYPSPINH-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 4.14, HBA 9, HBD 1, PSA 98.31, QED 0.48
Compound (SMILES): CCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: CEPOCJCCKQHPAE-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 310.36, ALogP 2.6, HBA 7, HBD 2, PSA 107.09, QED 0.75
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2nc(C(C)=O)c(=O)n(C3CCCC3)c2n1
InChIKey: XOXVIZNYGNMVCG-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 4737 nM (pChEMBL 5.320000171661377)
Descriptors: MW 477.57, ALogP 3.01, HBA 10, HBD 1, PSA 105.48, QED 0.54
Compound (SMILES): C=CC(=O)N1CCN(c2cccc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1
InChIKey: FVLFSLNPEJCKHQ-VWLOTQADSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 474.59, ALogP 3.73, HBA 8, HBD 1, PSA 112.28, QED 0.57
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](OCCCN3CCOC(C)(C)C3)[C@H](OC)C2)CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)ccc3C2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: VWPZPJAVDZTKTH-LXFLLOALSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 1874.38
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: OYZWCBHNXUMCPU-XTDTXPIQSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) incubated for 1 to 2 hrs in presence of tracer 50 by competitive fluorescence polarization assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1014.1
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCn5cc(CCCCO[C@@H]6CC[C@@H](C[C@@H](C)[C@@H]7C[C@@H](OC)[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)[C@@H](OC)C[C@@H]8CC[C@@H](C)[C@@](O)(O8)C(=O)C(=O)N8CCCC[C@H]8C(=O)O7)C[C@H]6OC)nn5)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: QEJYMWIIAFWDAS-UNCKKIIBSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
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 1834.31