lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: XPXOBWWMCFKOKQ-ZENAZSQFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of FITC-dodecapeptide binding to human integrin alpha2b beta3 receptor stably expressed in CHO Lec.3.2.8.1 cells by fluorescence anisotropy
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 497.51, ALogP -0.14, HBA 6, HBD 7, PSA 211.77, QED 0.15
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: YZNIHXUBUWEUCM-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.55, ALogP 4.14, HBA 8, HBD 1, PSA 87.14, QED 0.46
Compound (SMILES): Cc1c(COc2ccc3cc(CN4C[C@@H](O)C[C@H]4C(=O)O)ccc3c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LNASVNSBGLCJES-WNJJXGMVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.6, ALogP 5.19, HBA 6, HBD 2, PSA 88.46, QED 0.34
Compound (SMILES): Cl.Clc1ccc(OC[C@]23C[C@H]2CCN3)cn1
InChIKey: CICPOZNJZFMWRH-JHQAJZDGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 340.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 224.69, ALogP 1.87, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): COc1ccc(CCNCCC[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)[C@H](O)C[C@]23C)cc1OC
InChIKey: UMEJHYQSYSJECC-WLDXMYKRSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 581.88, ALogP 7.19, HBA 5, HBD 3, PSA 70.95, QED 0.2
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: CEHAIZRVGILZFK-DYVFJYSZSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)ccn1
InChIKey: SNYJZDUOFHESPH-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.8, ALogP 4.33, HBA 6, HBD 2, PSA 71.96, QED 0.72
Compound (SMILES): CCNCCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: MKDHSQJEBPLWKW-FKWDFZFLSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.73, ALogP 5.95, HBA 3, HBD 3, PSA 52.49, QED 0.35
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4CC3CC3)n2)cn1
InChIKey: APPHWDAISNRKAR-HOTGVXAUSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.42, ALogP 1.42, HBA 7, HBD 0, PSA 73.87, QED 0.84
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIKey: WDLPYUGNINUHRV-AARKOHAPSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Radioligand Binding Assay: Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, 0.2% BSA) to a final assay concentration of 0.6 μg protein per well. Saturation isotherms were determined by the addition of various concentrations of 3H-telcagepant (Ho et al, The Lancet, 2008, 372, 2115) (in a total reaction volume of 250 μL) for 60 min at rt. At the end of the incubation, membranes were filtered onto a unifilter, a 96-well white microplate with bonded GF/B filter pre-incubated with 0.5% PEI, with a Tomtec cell harvester and washed 5 times with distilled water. Non-specific binding (NSB) was measured in the presence of 10 nM MK-3207 hydrochloride (CAS No. 957116-20-0). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For inhibition experiments, membranes were incubated with 0.5 nM 3H-telcagepant and 10 concentrations of the inhibitory compound (0.001-10 μM). IC50 values were derived from the inhibition curve and the affinity constant (Ki) values were calculated using the Cheng-Prussoff equation (Cheng et al, Biochem. Pharmacol. 1973, 22, 3099-3108). The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 775.96, ALogP 3.62, HBA 8, HBD 5, PSA 170.93, QED 0.16
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1cccnc1
InChIKey: LYZKJXGLRYSMQN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 556.06, ALogP 6.69, HBA 6, HBD 2, PSA 104.47, QED 0.21
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5C(F)(F)F)cc4)cccn23)cn1.Cl
InChIKey: GKTARGBRMJOEMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.55, ALogP 6.72, HBA 5, HBD 1, PSA 68.52, QED 0.25
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCNCC4)nc23)cc1OC
InChIKey: QZKXRJMVQTZACR-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.52, ALogP 3.79, HBA 8, HBD 2, PSA 95.93, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccccc4F)n3)nc2)CC1
InChIKey: MUXJHEOYNWDALU-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 3708.9 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.94, ALogP 3.81, HBA 7, HBD 2, PSA 69.21, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccccc4)n3)nc2)CC1
InChIKey: RNTBASVIMIRUAC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.93, ALogP 3.63, HBA 7, HBD 2, PSA 69.21, QED 0.64
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCN(CC4CC4)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VVULAJIIDORWGW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 650.22, ALogP 7.64, HBA 7, HBD 0, PSA 67.19, QED 0.17
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(C(=O)O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: GEDWBRKTXXEHMR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 553.06, ALogP 6.86, HBA 5, HBD 1, PSA 82.79, QED 0.23
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIKey: WAFHXBBZJZYUIJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 434.59, ALogP 4.08, HBA 7, HBD 1, PSA 88.33, QED 0.54
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)n1
InChIKey: WGLIKNZYPIHIIX-ABAIWWIYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.51, ALogP 3.37, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): CN1C(=O)[C@](c2ccc3ccccc3c2)(C23CC4CC(CC(C4)C2)C3)N=C1N
InChIKey: PEZCYCNZDMTLLQ-JJHVHIABSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.5, ALogP 4.04, HBA 3, HBD 1, PSA 58.69, QED 0.86
Compound (SMILES): N#Cc1cnc(-c2ccccc2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1
InChIKey: AYLOKWSHQAMLFR-PMACEKPBSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.42, ALogP 3.62, HBA 5, HBD 0, PSA 56.05, QED 0.7
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: SKKBWFDITHTKEW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.93, ALogP 4.07, HBA 7, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): C[C@H](CCCNCCc1ccccc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: RZRTYNDYDYBYTE-DTNZVHPBSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.83, ALogP 7.17, HBA 3, HBD 3, PSA 52.49, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4)cccn23)cn1.Cl
InChIKey: ONCTUQDUVKWFHG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.52, ALogP 5.45, HBA 5, HBD 1, PSA 68.52, QED 0.36
Compound (SMILES): Cl.c1cncc(OC[C@@H]2CC[C@H]3C[C@H]3N2)c1
InChIKey: PFSFLKSPONYNDS-QWKNWCOOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 204.27, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@@H](C(=O)O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: XUVGXIRFSMZJHA-HHHXNRCGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 625.12, ALogP 7.02, HBA 7, HBD 1, PSA 101.25, QED 0.2
Compound (SMILES): Cl.Clc1ncccc1OC[C@@H]1CC[C@H]2C[C@H]2N1
InChIKey: MEXJUBXBTBGZEZ-OAINAWNSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCN(C4CC4)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: YIUAJDXZRLFQOU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 408.7 nM (pChEMBL 6.389999866485596)
Descriptors: MW 636.19, ALogP 7.4, HBA 7, HBD 0, PSA 67.19, QED 0.18
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCC(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: SDLDMERKLASHAL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 527.02, ALogP 6.52, HBA 5, HBD 2, PSA 91.58, QED 0.23
Compound (SMILES): C[C@H](CCCNCc1ccncc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: FELJHFLEULJMOM-OXQNSESWSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.79, ALogP 6.52, HBA 4, HBD 3, PSA 65.38, QED 0.29
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCCCC3)cc2)ncc1Cl
InChIKey: FZJUTIFRBRKVOM-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.92, ALogP 5.92, HBA 5, HBD 2, PSA 53.08, QED 0.56
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: HBUBADLJXCGBKE-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): C[C@H](CCCNCc1ccc(F)cc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: LKDMDCZDNCHFMI-PNYMIMLSSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 525.79, ALogP 7.27, HBA 3, HBD 3, PSA 52.49, QED 0.26
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4)cccn23)cc1F.Cl
InChIKey: WYHPAUNBCZFXFA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.46, ALogP 4.78, HBA 4, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N(C(N)=O)c2ccccc2)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: TYOGCTPXYBIGHG-AJQTZOPKSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 857.65, ALogP 3.95, HBA 8, HBD 5, PSA 190.46, QED 0.16
Compound (SMILES): Cl.Clc1ccc(OC[C@H]2C[C@@H]3C[C@@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-NDYRHZEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: RFYOAXHVILGALV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 525.05, ALogP 6.52, HBA 5, HBD 1, PSA 65.72, QED 0.27
Compound (SMILES): COc1ccc(OCC2c3cccn3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: ICTAFEYOSOHQHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.43, ALogP 4.68, HBA 4, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4F)cccn23)cn1.Cl
InChIKey: TUTOENZZAQEZMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.45, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O)C(N)=O
InChIKey: TVXJRMOMLFXUFJ-MNVIUDHYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV NS3/4a protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 538.69, ALogP 1.78, HBA 6, HBD 6, PSA 187.92, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C
InChIKey: SYVURMUJRIEXKO-QAPCUYQASA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.52, ALogP 3.56, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2ccccc2)ncc1Cl
InChIKey: WUWWUGUMPASTOV-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.84, ALogP 4.84, HBA 4, HBD 2, PSA 49.84, QED 0.68
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6nc(C)cs6)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: FILLLYJLVXSRAT-ZJOJESOSSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/cyclin-D3 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1064.32
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccncc2)ncc1Cl
InChIKey: SNCUFQOXMSHUEF-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: QTIXYWRLCYOCRY-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 409.93, ALogP 4.07, HBA 7, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: YZNIHXUBUWEUCM-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B-RET V804M mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 459.55, ALogP 4.14, HBA 8, HBD 1, PSA 87.14, QED 0.46
Compound (SMILES): COc1cc(OC)c2c(C3CCNCC3)nc3c(OC)cccc3c2c1
InChIKey: IRVZACWCHIPXKH-UHFFFAOYSA-N
Target: Protein fosB/Transcription factor jun-D (PROTEIN COMPLEX), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin)/His6-tagged JUND (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 352.43, ALogP 3.88, HBA 5, HBD 1, PSA 52.61, QED 0.72
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: CEHAIZRVGILZFK-DYVFJYSZSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)ccn1
InChIKey: SNYJZDUOFHESPH-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 341.8, ALogP 4.33, HBA 6, HBD 2, PSA 71.96, QED 0.72
Compound (SMILES): COc1cccc2c1NC(C(=O)Nc1ccccc1)C1CC=CC21
InChIKey: SDPYPHRUFXBJFY-UHFFFAOYSA-N
Target: Protein fosB/Transcription factor jun-D (PROTEIN COMPLEX), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin)/His6-tagged JUND (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 3.79, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCNCC4)nc23)cc1OC
InChIKey: QZKXRJMVQTZACR-UHFFFAOYSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P41212
Assay: Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 445.52, ALogP 3.79, HBA 8, HBD 2, PSA 95.93, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccccc4F)n3)nc2)CC1
InChIKey: MUXJHEOYNWDALU-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.94, ALogP 3.81, HBA 7, HBD 2, PSA 69.21, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccccc4)n3)nc2)CC1
InChIKey: RNTBASVIMIRUAC-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.93, ALogP 3.63, HBA 7, HBD 2, PSA 69.21, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIKey: WAFHXBBZJZYUIJ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 434.59, ALogP 4.08, HBA 7, HBD 1, PSA 88.33, QED 0.54
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)n1
InChIKey: WGLIKNZYPIHIIX-ABAIWWIYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.51, ALogP 3.37, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: SKKBWFDITHTKEW-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.93, ALogP 4.07, HBA 7, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cl.c1cncc(OC[C@@H]2CC[C@H]3C[C@H]3N2)c1
InChIKey: PFSFLKSPONYNDS-QWKNWCOOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 204.27, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCCCC3)cc2)ncc1Cl
InChIKey: FZJUTIFRBRKVOM-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.92, ALogP 5.92, HBA 5, HBD 2, PSA 53.08, QED 0.56
Compound (SMILES): Cl.Clc1ccc(OC[C@H]2C[C@@H]3C[C@@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-NDYRHZEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki = 6014 nM (pChEMBL 5.21999979019165)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3Cl)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: MQDGYLCXXRRDCY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.89, ALogP 5.24, HBA 7, HBD 2, PSA 111.19, QED 0.35
Compound (SMILES): COc1ccc(OCC2c3cccn3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: ICTAFEYOSOHQHR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.43, ALogP 4.68, HBA 4, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C
InChIKey: SYVURMUJRIEXKO-QAPCUYQASA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 445.52, ALogP 3.56, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2ccccc2)ncc1Cl
InChIKey: WUWWUGUMPASTOV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.84, ALogP 4.84, HBA 4, HBD 2, PSA 49.84, QED 0.68
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccncc2)ncc1Cl
InChIKey: SNCUFQOXMSHUEF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: QTIXYWRLCYOCRY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.93, ALogP 4.07, HBA 7, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: CEHAIZRVGILZFK-DYVFJYSZSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)ccn1
InChIKey: SNYJZDUOFHESPH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 341.8, ALogP 4.33, HBA 6, HBD 2, PSA 71.96, QED 0.72
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCNCC4)nc23)cc1OC
InChIKey: QZKXRJMVQTZACR-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) transfected in human LC2/ad cells assessed as reduction in cell viability incubated for 6 days by CellTiter Glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.52, ALogP 3.79, HBA 8, HBD 2, PSA 95.93, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccccc4F)n3)nc2)CC1
InChIKey: MUXJHEOYNWDALU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.94, ALogP 3.81, HBA 7, HBD 2, PSA 69.21, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccccc4)n3)nc2)CC1
InChIKey: RNTBASVIMIRUAC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.93, ALogP 3.63, HBA 7, HBD 2, PSA 69.21, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIKey: WAFHXBBZJZYUIJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 434.59, ALogP 4.08, HBA 7, HBD 1, PSA 88.33, QED 0.54
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)n1
InChIKey: WGLIKNZYPIHIIX-ABAIWWIYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 455.51, ALogP 3.37, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: SKKBWFDITHTKEW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.93, ALogP 4.07, HBA 7, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCCCC3)cc2)ncc1Cl
InChIKey: FZJUTIFRBRKVOM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.92, ALogP 5.92, HBA 5, HBD 2, PSA 53.08, QED 0.56
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1
InChIKey: YNOXQYPNBSQQEI-FQEVSTJZSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 453.52, ALogP 3.76, HBA 6, HBD 2, PSA 104.12, QED 0.34
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3Cl)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: MQDGYLCXXRRDCY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.89, ALogP 5.24, HBA 7, HBD 2, PSA 111.19, QED 0.35
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1ccn(-c2ccc(F)cc2)n1
InChIKey: ULVBVRHTPUIWJF-INIZCTEOSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.4, ALogP 3.83, HBA 6, HBD 1, PSA 86.94, QED 0.46
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C
InChIKey: SYVURMUJRIEXKO-QAPCUYQASA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.52, ALogP 3.56, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: YZNIHXUBUWEUCM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/ABL (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 459.55, ALogP 4.14, HBA 8, HBD 1, PSA 87.14, QED 0.46
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: CEHAIZRVGILZFK-DYVFJYSZSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3Cl)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: MQDGYLCXXRRDCY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 488.89, ALogP 5.24, HBA 7, HBD 2, PSA 111.19, QED 0.35
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: YZNIHXUBUWEUCM-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 459.55, ALogP 4.14, HBA 8, HBD 1, PSA 87.14, QED 0.46
Compound (SMILES): O=C(N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1
InChIKey: GYRPAYDYHMZXQT-KZULUSFZSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha-induced STAT phosphorylation by flow cytometry
Measurement: IC50 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.42, ALogP 0.65, HBA 8, HBD 3, PSA 108.2, QED 0.64
Compound (SMILES): O=C(N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1
InChIKey: GYRPAYDYHMZXQT-KZULUSFZSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as EPO signalling in CD34+ cells by flow cytometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.42, ALogP 0.65, HBA 8, HBD 3, PSA 108.2, QED 0.64
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1162.83
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of glutamate-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1162.83
Compound (SMILES): O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cncc(CO)c3)cc12
InChIKey: HMUYSTSHIXJVRO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate incubated for 30 mins in presence of ATP by LANCE assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.42, ALogP 2.27, HBA 5, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of glutamate-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1162.83
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1162.83
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1162.83
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1162.83
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QZSVFPPTVLGYBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1162.83
Compound (SMILES): C[C@H](CCCNCc1ccc(Cl)cc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: XHHSMRJZFZDRFI-PNYMIMLSSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 542.25, ALogP 7.78, HBA 3, HBD 3, PSA 52.49, QED 0.24
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C
InChIKey: SYVURMUJRIEXKO-QAPCUYQASA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.52, ALogP 3.56, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5)cc4)cccn23)cn1.Cl
InChIKey: PXGSUAWOGFXNSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 462.55, ALogP 5.7, HBA 5, HBD 1, PSA 68.52, QED 0.34