lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(C(C)c2coc4cc(F)c(C(F)(F)F)cc24)C3=O)cn1
InChIKey: AJGQYTFSOUXJGF-KWCCSABGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.44, ALogP 4.85, HBA 6, HBD 0, PSA 73.27, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)(C)C)CCC5)n3)cc2F)cn1
InChIKey: DTKGTVIAMGIRAR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 436.56, ALogP 5.63, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(Cl)cc4)(C2)C3)cn1
InChIKey: UKAFCWRUMNMSBA-OSFYOIPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C)n3)cc2F)cn1
InChIKey: PWOTVANPFUNDHW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 410.52, ALogP 5.22, HBA 7, HBD 1, PSA 60.56, QED 0.5
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)cc3)cs1)CCCC2
InChIKey: MEGHUWXAMGXDRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 24 hrs by sandwich ELISA
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.54, ALogP 5.14, HBA 7, HBD 1, PSA 60.56, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: WXJMNOKWJJRHJY-KZAUDZKBSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1623.85
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: ZGIKRQIWUKJPFY-GFCCVEGCSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 420.44, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: SGVSOCSOUHHZAS-VSZQRYKDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1678.93
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)cc3)cs1)CCCC2
InChIKey: MEGHUWXAMGXDRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 404.54, ALogP 5.14, HBA 7, HBD 1, PSA 60.56, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QAIHOBDHHLOTET-ROBVYAHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1666.91
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCC2
InChIKey: LCBHEWKTZDBZSI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.51, ALogP 4.89, HBA 7, HBD 1, PSA 60.56, QED 0.51
Compound (SMILES): CCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: VPTWIQNXYBDCCO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.55, ALogP 5.7, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(C(C)c2coc4cc(F)c(C(F)(F)F)cc24)C3=O)cn1
InChIKey: AJGQYTFSOUXJGF-KWCCSABGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.44, ALogP 4.85, HBA 6, HBD 0, PSA 73.27, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)(C)C)CCC5)n3)cc2F)cn1
InChIKey: DTKGTVIAMGIRAR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 436.56, ALogP 5.63, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(Cl)cc4)(C2)C3)cn1
InChIKey: UKAFCWRUMNMSBA-OSFYOIPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C)n3)cc2F)cn1
InChIKey: PWOTVANPFUNDHW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 410.52, ALogP 5.22, HBA 7, HBD 1, PSA 60.56, QED 0.5
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)cc3)cs1)CCCC2
InChIKey: MEGHUWXAMGXDRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 24 hrs by sandwich ELISA
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.54, ALogP 5.14, HBA 7, HBD 1, PSA 60.56, QED 0.5
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)cc3)cs1)CCCC2
InChIKey: MEGHUWXAMGXDRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 404.54, ALogP 5.14, HBA 7, HBD 1, PSA 60.56, QED 0.5
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCC2
InChIKey: LCBHEWKTZDBZSI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.51, ALogP 4.89, HBA 7, HBD 1, PSA 60.56, QED 0.51
Compound (SMILES): CCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: VPTWIQNXYBDCCO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.55, ALogP 5.7, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(C(C)c2coc4cc(F)c(C(F)(F)F)cc24)C3=O)cn1
InChIKey: AJGQYTFSOUXJGF-KWCCSABGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing human APP695 assessed as reduction in amyloid beta 42 production incubated overnight by sandwich immunoassay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.44, ALogP 4.85, HBA 6, HBD 0, PSA 73.27, QED 0.39
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)(C)C)CCC5)n3)cc2F)cn1
InChIKey: DTKGTVIAMGIRAR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 436.56, ALogP 5.63, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(Cl)cc4)(C2)C3)cn1
InChIKey: UKAFCWRUMNMSBA-OSFYOIPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C)n3)cc2F)cn1
InChIKey: PWOTVANPFUNDHW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 410.52, ALogP 5.22, HBA 7, HBD 1, PSA 60.56, QED 0.5
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)cc3)cs1)CCCC2
InChIKey: MEGHUWXAMGXDRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 24 hrs by sandwich ELISA
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.54, ALogP 5.14, HBA 7, HBD 1, PSA 60.56, QED 0.5
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)cc3)cs1)CCCC2
InChIKey: MEGHUWXAMGXDRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 404.54, ALogP 5.14, HBA 7, HBD 1, PSA 60.56, QED 0.5
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1C1CC1
InChIKey: AGSDLKKFIVSFNC-VIFPVBQESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.36, ALogP 2.93, HBA 7, HBD 2, PSA 105.44, QED 0.76
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C)CCCC5)n3)cc2)cn1
InChIKey: BKHRGFWCZTZRGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.52, ALogP 4.66, HBA 7, HBD 1, PSA 60.56, QED 0.55
Compound (SMILES): N=C(N)NCCCCCC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZJLLVRHQFNOZTN-IRXDYDNUSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin in human SW480 cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 496.59, ALogP -0.43, HBA 6, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): Brc1cccc(CSc2ncnc3[nH]ccc23)c1
InChIKey: SNRGEKHMWBMFSF-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 recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 320.22, ALogP 4.01, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CCn1nccc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: SVWYRBRVNNFDNX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.47, ALogP 3.67, HBA 9, HBD 1, PSA 82.68, QED 0.55
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: BTDWTDGMTNRFHC-CLOLKSBNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 531.06, ALogP 4.81, HBA 7, HBD 3, PSA 102.07, QED 0.28
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(Br)c1
InChIKey: HODJKXWPFAAILA-IERDGZPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.41, ALogP 4.24, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): CC(C)c1cccc(C(C)C)c1CO
InChIKey: XAUDQGPMLGKKCL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABAA alpha1beta3gamma2L in HEK cell plasma membrane assessed as increase in [3H]muscimol binding measured after 10 mins by liquid scintillation counting method
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 192.3, ALogP 3.43, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: AQAQVEGNRIYEHE-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 468.5, ALogP 3.08, HBA 9, HBD 2, PSA 139.74, QED 0.47
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CC[C@H](O)C2)cc1
InChIKey: IXKXYRTYDPKYSF-UOFFNIIQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 89990 nM (pChEMBL 4.050000190734863)
Descriptors: MW 505.61, ALogP 5.04, HBA 7, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): CCS(=N)(=O)c1ccc(Nc2ncc(Br)c(O[C@H](C)[C@@H](C)O)n2)cc1
InChIKey: UHCNAXAEICMASJ-UNCRRSRJSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of GST-tagged recombinant human CDK1/GST-tagged human cyclin B expressed in Sf-9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.34, ALogP 3.56, HBA 7, HBD 3, PSA 108.19, QED 0.62