lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(C2)C3)cn1
InChIKey: ZOYWVBKIJSBNDB-XTWGIRIWSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.93, ALogP 4.64, HBA 6, HBD 1, PSA 60.56, QED 0.66
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C)CCCC5)n3)cc2F)cn1
InChIKey: OVOXKTKJXLLJGI-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 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.51, ALogP 4.8, HBA 7, HBD 1, PSA 60.56, QED 0.53
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CC(F)(F)F)CCC5)n3)cc2F)cn1
InChIKey: TYJMFOSXQKROGR-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 462.48, ALogP 5.43, HBA 7, HBD 1, PSA 60.56, QED 0.4
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(C2)C3)cn1
InChIKey: ZOYWVBKIJSBNDB-XTWGIRIWSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.93, ALogP 4.64, HBA 6, HBD 1, PSA 60.56, QED 0.66
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C)CCCC5)n3)cc2F)cn1
InChIKey: OVOXKTKJXLLJGI-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 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.51, ALogP 4.8, HBA 7, HBD 1, PSA 60.56, QED 0.53
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CC(F)(F)F)CCC5)n3)cc2F)cn1
InChIKey: TYJMFOSXQKROGR-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 462.48, ALogP 5.43, HBA 7, HBD 1, PSA 60.56, QED 0.4
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(C2)C3)cn1
InChIKey: ZOYWVBKIJSBNDB-XTWGIRIWSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.93, ALogP 4.64, HBA 6, HBD 1, PSA 60.56, QED 0.66
Compound (SMILES): COC1CCC(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIKey: IZQXJNDWYPKQNX-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.41, ALogP 3.07, HBA 4, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): COc1ccc(F)cc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: OWQKUKUKXLQRLY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.53, ALogP 4, HBA 9, HBD 2, PSA 118.99, QED 0.41
Compound (SMILES): CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C)CC6)cn5)ncc4F)cc3n21
InChIKey: YASYFVUJCWYQTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.59, ALogP 4.55, HBA 8, HBD 1, PSA 75, QED 0.41
Compound (SMILES): CCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: GFAPOBFNHMOSKM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.58, ALogP 1.47, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CCOc1cc(Cl)ccc1-c1ccnc(Nc2cc(C(N)=O)c(OC)cc2F)n1
InChIKey: CKUHEEMBETZXOQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 416.84, ALogP 4.19, HBA 6, HBD 2, PSA 99.36, QED 0.6
Compound (SMILES): O=C1c2ccccc2CN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: INCORVUFHIEXTN-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 392.41, ALogP 4.09, HBA 3, HBD 1, PSA 45.47, QED 0.57
Compound (SMILES): CC1CCCC(=O)N1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: YBCNLHCGDVOMHJ-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 372.42, ALogP 3.83, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: PFGZMOFKFMHFDK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 5.29, HBA 4, HBD 0, PSA 46.84, QED 0.43
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C(C)(C)S(C)(=O)=O)n1
InChIKey: PGYVMEMTDZQPKR-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.49, ALogP 2.64, HBA 8, HBD 1, PSA 111.3, QED 0.74
Compound (SMILES): CCSc1ncc2c(=O)oc(-c3ccccc3F)nc2n1
InChIKey: WHVYNHOIUDTTTK-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor/factor 7a (unknown origin)-induced factor 10 activation using S-2765 as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.32, ALogP 2.9, HBA 6, HBD 0, PSA 68.88, QED 0.55
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: DNGLPAVFEOLFIO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.53, ALogP 4, HBA 9, HBD 2, PSA 118.99, QED 0.41
Compound (SMILES): COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: GXTGZRUTVFCLBS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.57, ALogP 0.66, HBA 12, HBD 1, PSA 144.83, QED 0.44
Compound (SMILES): CC(C)CCn1cnc2c(Nc3ccc(Cl)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: ZSOHVWILRHPULK-SAABIXHNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 427.98, ALogP 4.95, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCCCCNCCCCNC(=N)N)(C3)C2.Cl
InChIKey: DYBVLSNEJKHURS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at rat brain GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 432.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.59, ALogP 2.96, HBA 3, HBD 5, PSA 85.96, QED 0.22
Compound (SMILES): CCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)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)C)C(=O)N2
InChIKey: ABAKEZMBVCLREC-KGPNTHSWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1487.84
Compound (SMILES): CCc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(C)N2C
InChIKey: PWTPFCZIUPMVTG-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 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 290.39, ALogP 2.62, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4Cl)n3)cc2)c1C
InChIKey: MPAQAURRGMTTKV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 473.92, ALogP 5.09, HBA 7, HBD 2, PSA 110.01, QED 0.4
Compound (SMILES): COC1CC(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIKey: JDHUWVSIHYESBZ-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 374.39, ALogP 2.68, HBA 4, HBD 1, PSA 54.7, QED 0.75
Compound (SMILES): COC1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: FPDPQXHQERKGIO-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.39, ALogP 2.68, HBA 4, HBD 1, PSA 54.7, QED 0.75
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C(C)O)C5)ncc3F)cc2n1C(C)C
InChIKey: KWESYRXPESJXDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 507.55, ALogP 4.06, HBA 8, HBD 2, PSA 109.06, QED 0.42
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)[C@H](c2ccccc2C(F)(F)F)CCC3)ccc1-n1cnc(C)c1
InChIKey: AFHRWVCOQPVDKK-RPAADVPWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CCC2)n1
InChIKey: SPMSPJVMLINVOG-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.51, ALogP 2.79, HBA 8, HBD 1, PSA 111.3, QED 0.72
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCF)cc1
InChIKey: UFFCNYGVJCILNW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.25, ALogP 6.58, HBA 5, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): CSCC[C@@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)O
InChIKey: KULAYTGUTXCHSV-JOCHJYFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase isolated from human Burkitt's lymphoma cells assessed as decrease in transfer of [3H]farnesyl from [3H]farnesyl PPi to H-Ras-CVLS
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 452.58, ALogP 3.61, HBA 5, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): CCCCCCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: BZPHQYPDVUCZGN-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.01, ALogP 5.49, HBA 7, HBD 3, PSA 93.68, QED 0.38
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@@H]2CCN(S(C)(=O)=O)C2)n1
InChIKey: ARPYBCKNJAEFBL-CQSZACIVSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CCCCn1cnc2c(NCc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: VLBSNNWBUFJZQV-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.98, ALogP 4.57, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)c3ncn(Cc4ccccc4)c3n2)CC1
InChIKey: GRCGWTXVUVHIEW-WGSAOQKQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.97, ALogP 4.95, HBA 7, HBD 3, PSA 93.68, QED 0.39
Compound (SMILES): N#Cc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: SAATUQRGWSHZJD-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 269.69, ALogP 3.05, HBA 2, HBD 2, PSA 72.44, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](C)C(=S)N1C[C@H](O)C[C@H]1C(=S)NCc1ccc(-c2scnc2C)cc1
InChIKey: NPFDMJWSPHYAKU-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VBC complex (unknown origin) assessed as reduction of FAM-labelled HIF1alpha peptide binding by fluorescence polarization assay
Measurement: Kd > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 462.67, ALogP 2.82, HBA 6, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(OC)ccc2O)cc1
InChIKey: FTCBVBWNHHUMCA-WEVVVXLNSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of recombinant wild type GABAA receptor alpha3beta2gamma2S (unknown origin) expressed in HEK293 cells assessed as potentiation of GABA induced chloride current response treated every 30 secs measured for 2 to 3 secs by patch clamp method
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PXCCGCCJTWVZKL-VRPROWQSSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 444.61, ALogP 5.71, HBA 4, HBD 1, PSA 80.67, QED 0.31
Compound (SMILES): CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WEYSOHXXGDQSKO-OEXDEUHUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 416.6, ALogP 6.14, HBA 3, HBD 1, PSA 63.6, QED 0.42
Compound (SMILES): C[C@]12CC[C@H](OC(=O)CCCCCCCCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: XEGYCIKCWBJMRU-IRGTZXILSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 472.67, ALogP 6.64, HBA 4, HBD 1, PSA 80.67, QED 0.22
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZPVGXZUMTFQKGH-TYWUACCTSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 388.5, ALogP 4.15, HBA 4, HBD 1, PSA 80.67, QED 0.44
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIKey: PKNFPFFOAWITLF-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 530.69, ALogP 3.64, HBA 7, HBD 3, PSA 120.86, QED 0.52
Compound (SMILES): CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UCCFYXAIFCHSML-ZBLOIMMDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 388.55, ALogP 5.36, HBA 3, HBD 1, PSA 63.6, QED 0.4
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC(=O)C2)C(C)(C)C)cc1
InChIKey: WHHJTGONFDCQEJ-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.66, ALogP 2.21, HBA 7, HBD 3, PSA 128.7, QED 0.51
Compound (SMILES): CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JBIIKDKNHKRHAP-WLYBTZAXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 444.66, ALogP 6.92, HBA 3, HBD 1, PSA 63.6, QED 0.25
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(C(=O)CC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: CXZKTGUDKIFUPC-GOSISDBHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 544.63, ALogP 2.21, HBA 10, HBD 1, PSA 137.77, QED 0.45
Compound (SMILES): C[C@]12CC[C@H](OC(=O)CCCCCCCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MROKFPZJYMXPMH-APJCQQALSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 458.64, ALogP 6.25, HBA 4, HBD 1, PSA 80.67, QED 0.25
Compound (SMILES): COc1ncc(-c2cc(NC(=O)c3coc(CN4CCN(C(C)C)CC4)n3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: CQCTXDAVKKVUQO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 583.68, ALogP 2.18, HBA 12, HBD 2, PSA 160.61, QED 0.3
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)cc1
InChIKey: YHCWTMCHWMELSK-ZFGGDYGUSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 528.72, ALogP 3.66, HBA 6, HBD 3, PSA 111.63, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=S)NCc1ccc(-c2scnc2C)cc1
InChIKey: XGBXEQHIGHVMKO-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VBC complex (unknown origin) assessed as reduction of FAM-labelled HIF1alpha peptide binding by fluorescence polarization assay
Measurement: Kd = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.6, ALogP 2.02, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)C(C)(C)C)cc1
InChIKey: PSBMXHOYTADYMA-ZIFCJYIRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.95, ALogP 3.6, HBA 6, HBD 3, PSA 111.63, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)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](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KGVNTOXMOUNAIX-PMAHFOJPSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9 N154G mutant/alpha10 nACHR (3:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1792
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: RIFJQXMTPTZOIF-UTNKIXDHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 475.65
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC(=O)CCC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: UBJDLYBYEQEEOR-VYAQIDIUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 374.52, ALogP 5.12, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JOOQGACJDJKFPA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 461.93, ALogP 5.14, HBA 5, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): CCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: GFAPOBFNHMOSKM-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.58, ALogP 1.47, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: GXTGZRUTVFCLBS-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 539.57, ALogP 0.66, HBA 12, HBD 1, PSA 144.83, QED 0.44
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: ZBDGSGHUORCIBV-INIZCTEOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]-flumazenil from human GABA-A receptor alpha1beta2gamma2 expressed in HEK293 cells by electrophysiology assay
Measurement: EC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.87, ALogP 4.95, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCCCCNCCCCNC(=N)N)(C3)C2.Cl
InChIKey: DYBVLSNEJKHURS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat brain GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 363.59, ALogP 2.96, HBA 3, HBD 5, PSA 85.96, QED 0.22
Compound (SMILES): CCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)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)C)C(=O)N2
InChIKey: ABAKEZMBVCLREC-KGPNTHSWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1487.84
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C(C)O)C5)ncc3F)cc2n1C(C)C
InChIKey: KWESYRXPESJXDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 355.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 507.55, ALogP 4.06, HBA 8, HBD 2, PSA 109.06, QED 0.42
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@@H]2CCN(S(C)(=O)=O)C2)n1
InChIKey: ARPYBCKNJAEFBL-CQSZACIVSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): N#Cc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: SAATUQRGWSHZJD-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.69, ALogP 3.05, HBA 2, HBD 2, PSA 72.44, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](C)C(=S)N1C[C@H](O)C[C@H]1C(=S)NCc1ccc(-c2scnc2C)cc1
InChIKey: NPFDMJWSPHYAKU-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VBC complex (unknown origin) by ITC assay
Measurement: Kd = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 462.67, ALogP 2.82, HBA 6, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(OC)ccc2O)cc1
InChIKey: FTCBVBWNHHUMCA-WEVVVXLNSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of recombinant wild type GABAA receptor alpha2beta2gamma2S (unknown origin) expressed in HEK293 cells assessed as potentiation of GABA induced chloride current response treated every 30 secs measured for 2 to 3 secs by patch clamp method
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PXCCGCCJTWVZKL-VRPROWQSSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2A receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.61, ALogP 5.71, HBA 4, HBD 1, PSA 80.67, QED 0.31
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1
InChIKey: NSFHKEHMHBXTJK-QBNMFFNISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pBR322 as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.5, ALogP 2.43, HBA 8, HBD 2, PSA 103.83, QED 0.57
Compound (SMILES): COc1ncc(-c2cc(NC(=O)c3coc(CN4CCN(C(C)C)CC4)n3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: CQCTXDAVKKVUQO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length PI3K p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using phosphatidylinositol as substrate after 3 hrs by kinase glo reagent based luminescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 583.68, ALogP 2.18, HBA 12, HBD 2, PSA 160.61, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=S)NCc1ccc(-c2scnc2C)cc1
InChIKey: XGBXEQHIGHVMKO-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VBC complex (unknown origin) by ITC assay
Measurement: Kd = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 446.6, ALogP 2.02, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)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](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KGVNTOXMOUNAIX-PMAHFOJPSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9 N154G mutant/alpha10 nACHR (1:3) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1792
Compound (SMILES): O=C(CCCCN(Cc1ccccc1)Cc1ccccc1)NO
InChIKey: MENYNRNBUGXEJK-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.41, ALogP 3.36, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: GFAPOBFNHMOSKM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 538.58, ALogP 1.47, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: GDHOIVFWRJJWNR-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (95 to 489 residues) expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 461.52, ALogP 3.38, HBA 7, HBD 3, PSA 122.13, QED 0.27
Compound (SMILES): COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: GXTGZRUTVFCLBS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.57, ALogP 0.66, HBA 12, HBD 1, PSA 144.83, QED 0.44
Compound (SMILES): COc1ccc(C2c3ccccc3CCN2CCC(=O)NO)cc1
InChIKey: UAVXACXXGINWLG-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 2.54, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: ZBDGSGHUORCIBV-INIZCTEOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]-flumazenil from rat GABA-A receptor alpha1beta2gamma2 expressed in HEK293 cells by electrophysiology assay
Measurement: EC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.87, ALogP 4.95, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CCc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(C)N2C
InChIKey: PWTPFCZIUPMVTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 290.39, ALogP 2.62, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@@H]2CCN(S(C)(=O)=O)C2)n1
InChIKey: ARPYBCKNJAEFBL-CQSZACIVSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CCOc1ccc(C2c3ccccc3CCN2CCC(=O)NO)cc1
InChIKey: DDEWIBSZGWCKDX-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.42, ALogP 2.93, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PXCCGCCJTWVZKL-VRPROWQSSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2C receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 444.61, ALogP 5.71, HBA 4, HBD 1, PSA 80.67, QED 0.31
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: SFZMTNSPHWOSDY-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 339.37, ALogP 3.42, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: GPIZQXBFYQDCHM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.34, ALogP 3.16, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)n(Cc2ccc(C(=O)NO)cc2)n1
InChIKey: QOKNQGZUAGLUCJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.34, ALogP 3.16, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)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](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KGVNTOXMOUNAIX-PMAHFOJPSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9/alpha10 nACHR (3:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 1792
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n(Cc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: CMDHJYUFAKFOCL-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 375.35, ALogP 4.04, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C)CC6)cn5)ncc4F)cc3n21
InChIKey: YASYFVUJCWYQTN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 504.59, ALogP 4.55, HBA 8, HBD 1, PSA 75, QED 0.41