lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1
InChIKey: WAAWETUDFSIYSD-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.24, ALogP 4.09, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1
InChIKey: WAAWETUDFSIYSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.24, ALogP 4.09, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC1(C)c2cc(C3CCN(CC4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: VWCZORWQNKCYGE-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of cell proliferation after 72 hrs by SRB/CCK-8 assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 467.61, ALogP 5.52, HBA 4, HBD 1, PSA 69.12, QED 0.55
Compound (SMILES): CC1(C)c2cc(C3CCN(CC4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: VWCZORWQNKCYGE-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET (unknown origin)
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 467.61, ALogP 5.52, HBA 4, HBD 1, PSA 69.12, QED 0.55
Compound (SMILES): COC(=O)N1C[C@H]2C[C@H]3C[C@]31C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: YAXVKGQMOOKIMH-YNXUSBPMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to integrin alpha5/beta1 heterodimer in human K562 cells assessed as inhibition of integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins in presence of MnCl2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 524.54, ALogP -3.46, HBA 8, HBD 8, PSA 245.14, QED 0.07
Compound (SMILES): COC(=O)N1CC[C@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@]13C[C@@H]23
InChIKey: XXBNSEBYSGKBAQ-OADYWVQWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to integrin alpha5/beta1 heterodimer in human K562 cells assessed as inhibition of integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins in presence of MnCl2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.54, ALogP -3.46, HBA 8, HBD 8, PSA 245.14, QED 0.1
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2N[C@@H](CC(=O)O)C(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]21
InChIKey: RIXRZUSNJZWCDM-MZOWEETQSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding affinity to integrin alpha5/beta1 heterodimer (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 539.59, ALogP -2.82, HBA 9, HBD 8, PSA 241.9, QED 0.06
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccccc12
InChIKey: YMYYQRZCCKBFBE-MDWZMJQESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): COc1cccc2c(/C(C#N)=C/c3cccnc3)c[nH]c12
InChIKey: NRLRSCFHUUGFDR-MDWZMJQESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1cc(CCCNc2ccccn2)nn1)c1ccc(O)cc1
InChIKey: RZPZHTBHOXCBER-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of 125-I-echistatin from human placental integrin alphavbeta3 receptor incubated for 3 hrs by microplate scintillation counting analysis
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.46, ALogP 1.76, HBA 8, HBD 4, PSA 142.26, QED 0.34
Compound (SMILES): Cc1nc2[nH]n(-c3ccccc3)c(=O)c2c2c1c(=O)oc1ccc(Br)cc12
InChIKey: JXMREOPWHKGPEU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full-length human Cdk2/cyclin A using histone H1 as substrate incubated for 120 mins in presence of 33-P ATP by kinase phosphorylation assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 422.24, ALogP 4.04, HBA 5, HBD 1, PSA 80.89, QED 0.33
Compound (SMILES): OC1CN(Cc2ccccc2)CCc2ccccc21
InChIKey: MNEDBWGEAFWGRR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from recombinant human GluN1a/GluN2B expressed in L(tk-)cells
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.34, ALogP 2.78, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): OC1CN(CCCc2ccccc2)CCc2ccccc21
InChIKey: LZRKYVHTLBXSQV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from recombinant human GluN1a/GluN2B expressed in L(tk-)cells
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 281.4, ALogP 3.21, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): OC1CN(CCCCc2ccccc2)CCc2ccccc21
InChIKey: CQLJUEWREOSTCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from recombinant human GluN1a/GluN2B expressed in L(tk-)cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 295.43, ALogP 3.6, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COC(=O)N1C[C@H]2C[C@H]3C[C@]31C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: YAXVKGQMOOKIMH-YNXUSBPMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alphav/beta3 heterodimer in human M21 cells assessed as inhibition of integrin-mediated human M21 cell adhesion to vitronectin incubated for 30 mins in presence of MnCl2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 524.54, ALogP -3.46, HBA 8, HBD 8, PSA 245.14, QED 0.07
Compound (SMILES): COC(=O)N1CC[C@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@]13C[C@@H]23
InChIKey: XXBNSEBYSGKBAQ-OADYWVQWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alphav/beta3 heterodimer in human M21 cells assessed as inhibition of integrin-mediated human M21 cell adhesion to vitronectin incubated for 30 mins in presence of MnCl2
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 524.54, ALogP -3.46, HBA 8, HBD 8, PSA 245.14, QED 0.1
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2N[C@@H](CC(=O)O)C(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]21
InChIKey: RIXRZUSNJZWCDM-MZOWEETQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to integrin alphav/beta3 heterodimer (unknown origin) assessed as inhibition of integrin-mediated cell adhesion to vitronectin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.59, ALogP -2.82, HBA 9, HBD 8, PSA 241.9, QED 0.06
Compound (SMILES): COc1ccc2[nH]cc(/C(C#N)=C/c3cccnc3)c2c1
InChIKey: IPDGPAPXRDBDEG-NTUHNPAUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2c1
InChIKey: CQUMKBITGRWZRV-NTUHNPAUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1cccc2[nH]cc(/C(C#N)=C/c3cccnc3)c12
InChIKey: YEKNWHPJYYLTRW-MDWZMJQESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ncccc12
InChIKey: BYUPNMOFJSAIHN-KPKJPENVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)C2=CC(C)(C)Oc4ccc(OC(F)(F)F)cc42)C3=O)cn1
InChIKey: CMAFNOXNCQBGEM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.5, ALogP 4.34, HBA 7, HBD 0, PSA 78.59, QED 0.52
Compound (SMILES): CNc1nc(N[C@@H]2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CCN2c1ccc(F)cc1
InChIKey: QFTDIWBBGLTDFH-NHKMSHSESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production after 60 mins by cell based AlphaLisa assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.64, ALogP 4.9, HBA 8, HBD 2, PSA 82.1, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(NCCO)c3c(n2)N(c2ccc(F)cc2)CC3(C)C)ccc1-n1cnc(C)n1
InChIKey: IWIVZEQOOMTYTN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.57, ALogP 4.09, HBA 10, HBD 3, PSA 113.25, QED 0.33
Compound (SMILES): COc1ccc2c(c1)[C@]1(CN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)C[C@@H]1CO2
InChIKey: CQJCKELSGVIJGO-GYCJOSAFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 432.48, ALogP 2.16, HBA 7, HBD 0, PSA 78.59, QED 0.63
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)C2=CC(C)(C)Oc4ccc(OC(F)(F)F)cc42)C3=O)cn1
InChIKey: CMAFNOXNCQBGEM-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.5, ALogP 4.34, HBA 7, HBD 0, PSA 78.59, QED 0.52
Compound (SMILES): CNc1nc(N[C@@H]2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CCN2c1ccc(F)cc1
InChIKey: QFTDIWBBGLTDFH-NHKMSHSESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production after 60 mins by cell based AlphaLisa assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.64, ALogP 4.9, HBA 8, HBD 2, PSA 82.1, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(NCCO)c3c(n2)N(c2ccc(F)cc2)CC3(C)C)ccc1-n1cnc(C)n1
InChIKey: IWIVZEQOOMTYTN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.57, ALogP 4.09, HBA 10, HBD 3, PSA 113.25, QED 0.33
Compound (SMILES): COc1ccc2c(c1)[C@]1(CN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)C[C@@H]1CO2
InChIKey: CQJCKELSGVIJGO-GYCJOSAFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 432.48, ALogP 2.16, HBA 7, HBD 0, PSA 78.59, QED 0.63
Compound (SMILES): C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC)[C@]23C(=C[C@@H](OC(C)=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIKey: OOURVAPLSNHOBV-FPGBBJPCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABAA alpha1beta2gamma2 receptor (unknown origin) stably expressed in CHO cells assessed as activation of GABA-induced response in presence of GABA by FLIPR assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 490.59, ALogP 4.24, HBA 8, HBD 0, PSA 97.36, QED 0.23
Compound (SMILES): C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC)[C@]23C(=C[C@@H](OC(C)=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIKey: OOURVAPLSNHOBV-FPGBBJPCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of recombinant GABAA alpha1beta2gamma2 receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current at -70 mV holding potential in presence of GABA EC3 to 7 by two-microelectrode voltage-clamp assay
Measurement: EC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 490.59, ALogP 4.24, HBA 8, HBD 0, PSA 97.36, QED 0.23
Compound (SMILES): CN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: RBMBLJOYIGVBNO-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.49, ALogP 2.46, HBA 7, HBD 2, PSA 86.28, QED 0.65
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-HNNXBMFYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK2 signalling in human whole blood assessed as inhibition of IL-6 stimulated STAT1 phosphorylation in CD4+ lymphocytes preincubated for 1 hr followed by IL-6 stimulation and incubated for 20 mins by flow cytometry analysis
Measurement: IC50 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
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: Q9BVC4
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 1064.46
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: 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 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: Q9BVC4
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1.5 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: 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 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: 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 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: 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 509.66, ALogP 3.42, HBA 7, HBD 0, PSA 71.64, QED 0.53
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: 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 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: Q9BVC4
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: Q9BVC4
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 352.4, ALogP 2.43, HBA 9, HBD 3, PSA 147.69, QED 0.5
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: 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](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: Q9BVC4
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](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: 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 1085.43
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: WLHXVOYGBREFJO-GFCCVEGCSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
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: Q9BVC4
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): 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: 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 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: Q9BVC4
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.41, ALogP 2.57, HBA 9, HBD 3, PSA 147.69, QED 0.5
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: 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 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: 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 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: 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 493.62, ALogP 3.05, HBA 7, HBD 0, PSA 82.54, QED 0.54
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: 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 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: Q9BVC4
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 382.45, ALogP 2.13, HBA 10, HBD 3, PSA 147.69, 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: 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 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: 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 535.66, ALogP 3.88, HBA 8, HBD 2, PSA 117.07, QED 0.4
Compound (SMILES): CCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: CEPOCJCCKQHPAE-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 = 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): 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: 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 1874.38
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: 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 1834.31
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: 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 1780.25
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: 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 1890.38
Compound (SMILES): CSCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: YZESSOQLEODPGP-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 = 6.3 nM (pChEMBL 8.199999809265137)
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: 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 1828.31
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: 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 1818.27
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
InChIKey: KDKHUZABTIJMDY-GFCCVEGCSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
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: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta2beta3 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): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: IGKKGXSAFNYDJM-SOXWOFOGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus Oocytes in presence of acetylcholine by Voltage-clamp recording
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1299.59
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1C(F)(F)F)C(C)(C)C
InChIKey: ROJJFSXWCFJEEE-SLYNCCJLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (54 to 213 residues)/N-terminal Avi-tagged biotinylated-Elongin B (1 to 104 residues)/Elongin C (17 to 112 residues) (unknown origin) expressed in Escherichia coli cells immobilized in SA sensor chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 540.61, ALogP 3.27, HBA 6, HBD 3, PSA 111.63, QED 0.52
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(-c5cnc6[nH]ccc6c5)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/1C
InChIKey: COLNITJAPAQHCQ-ZTDBFVETSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1678.09
Compound (SMILES): Cc1cc(-c2scnc2C)cc(C)c1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: RAIXXGGDMRDKMT-JCTONOIOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 551.71, ALogP 3.15, HBA 7, HBD 3, PSA 135.42, QED 0.48
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(-c5cnc6[nH]ccc6c5)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/1C
InChIKey: COLNITJAPAQHCQ-ZTDBFVETSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1678.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JBBLTTHCJUGAGS-QMVCUHKSSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P09690
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 3424.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JBBLTTHCJUGAGS-QMVCUHKSSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P04756
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 3424.9