lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nccc([C@H]2CC[C@@H]([C@@H](C)NC(=O)c3ccc(Cl)cc3)CC2)c1C
InChIKey: AIBKALVOOMFTIL-KURKYZTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by recombinant murine IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 370.92, ALogP 5.44, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCCCC/C=C\CCCCCCCOCC(CNC(=O)c1cccc(C2CCNCC2)c1)OCCCCCCC/C=C\CCCCC
InChIKey: IDJYWZXUPYJZFK-XSYHWHKQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 667.08, ALogP 11.24, HBA 4, HBD 2, PSA 59.59, QED 0.06
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5ccccc5)c4)ccnc3c2)cc1
InChIKey: OWAWLQLFAIHPQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 expressed in baculovirus expression system using 5-FAM-KRELVEPLTPSGEAPNQALLR-CONH2 substrate preincubated for 1 hr followed by ATP and substrate addition
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 451.55, ALogP 6.11, HBA 5, HBD 1, PSA 71.95, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCCCCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIKey: LVNXXZKRROEUAK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 596.8, ALogP 6.95, HBA 7, HBD 2, PSA 85.25, QED 0.14
Compound (SMILES): CCOc1nc(C#N)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIKey: CHANXQOERSRNGA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 474.45, ALogP 3.5, HBA 8, HBD 2, PSA 130.64, QED 0.56
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(CC3CCCOC3)c12
InChIKey: OSRHTSPORIIYSX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.46, ALogP 3.58, HBA 7, HBD 1, PSA 95.17, QED 0.55
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)CC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KEKPYTHQPDLLDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 564.5, ALogP 4.22, HBA 5, HBD 2, PSA 103.78, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)c(F)c2)c2c(N)ncnc21
InChIKey: GFLLLFKVJIGOGF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 570.6, ALogP 5, HBA 8, HBD 2, PSA 117.06, QED 0.3
Compound (SMILES): CCCNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: KICQFMWQIMWJTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 431.42, ALogP 5.75, HBA 5, HBD 3, PSA 88.17, QED 0.44
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(-c3sccc3C#N)c2C1
InChIKey: QNVUULAARCZCHP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.03, ALogP 6.37, HBA 7, HBD 0, PSA 75.75, QED 0.33
Compound (SMILES): CS(=O)(=O)[O-].FC(F)(F)c1ccc([C+](c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: SNUIKUVGJLNROJ-UHFFFAOYSA-M
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to recombinant human N-terminal His-tagged Nur77-LBD (367 to 598 residues) expressed in Escherichia coli BL21 DE3 by surface plasmon resonance assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.4, ALogP 6.69, HBA 0, HBD 2, PSA 31.58, QED 0.32
Compound (SMILES): O=C(O)CCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: ITQMAQLTSWAIKM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.76, ALogP 3.26, HBA 6, HBD 1, PSA 90.13, QED 0.74
Compound (SMILES): CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1COCCO
InChIKey: UGFOYCNEYFSHGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.58, ALogP 2.99, HBA 8, HBD 2, PSA 115.18, QED 0.43
Compound (SMILES): CCOc1cc(F)cnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNC[C@@H](F)C3)cn2)c1
InChIKey: AURKSSULMWZOAP-RDJZCZTQSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In Vitro Assay: For determination of IC50 values, the reactions were carried out in 384-well white polypropylene plates (Nunc) in a total volume of 20 μL. To 1 μL of compounds dissolved in 100% DMSO and spotted at the bottom of each well, 5 μL of 0.04% bovine serum albumin (BSA) (fatty acid free, Sigma Aldrich) was added and the mixture was incubated at room temperature for 15 minutes. hDGAT2 membrane fractions were diluted in 100 mM Hepes-NaOH, pH 7.4, 20 mM MgCl2 containing 200 nM methyl arachidonyl fluorophosphonate (Cayman Chemical, dried from ethyl acetate stock solution under argon gas and dissolved in DMSO as 5 mM stock). 10 μL of this enzyme working solution was added to the plates and incubation continued for 2 hours at room temperature. DGAT2 reactions were initiated by the addition of 4 μL of substrates containing 30 μM [1-14C]decanoyl-CoA (custom-synthesized by Perkin Elmer, 50 mCi/mmol) and 125 μM 1,2-didecanoyl-sn-glycerol (Avanti Polar Lipids) dissolved in 12.5% acetone. The reaction mixtures were incubated at room temperature for 40 min and the reactions were stopped by addition of 5 μL of 1% H3PO4. After the addition of 45 μL MicroScint-E (Perkin-Elmer), plates were sealed with Top Seal-A covers (Perkin-Elmer) and phase partitioning of substrates and products was achieved using a HT-91100 microplate orbital shaker (Big Bear Automation, Santa Clara, Calif.). Plates were centrifuged at 2,000×g for 1 minute in an Allegra 6R Centrifuge (Beckman Coulter) and then were sealed again with fresh covers before reading in a 1450 Microbeta Wallac Trilux Scintillation Counter (Perkin Elmer). DGAT2 activity was measured by quantifying the generated product [14C]tridecanoylglycerol in the upper organic phase.
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 456.45, ALogP 2.69, HBA 8, HBD 2, PSA 111.15, QED 0.56
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1O
InChIKey: TWSVOQDMZLWAFP-CFRMEGHHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.56, ALogP 2.73, HBA 9, HBD 3, PSA 148.9, QED 0.26
Compound (SMILES): CCC[C@@H]1CN([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C(=N)N1CCCC(C)C
InChIKey: ZICAPIHMUSAOAA-GOGZTAQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 543.89, ALogP 6.16, HBA 3, HBD 3, PSA 72.69, QED 0.24
Compound (SMILES): CCNC(=O)c1ccc(O[C@@H](C)c2ccccn2)c(-c2cn(C)nn2)c1
InChIKey: SXUJZEZKATYFIW-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.41, ALogP 2.77, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1ccc(C(=O)N4CCCCC4)cc1)(C3)C2
InChIKey: JHHIYHOVIKPALX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 60713.1 nM (pChEMBL 4.21999979019165)
Descriptors: MW 394.56, ALogP 4.79, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): Cc1cc(-c2cnn3c(CC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIKey: QUPHQWCHLZJYPZ-CGSFZAOMSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant full-length human TTK using MBP as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay relative to control
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 497.6, ALogP 4.88, HBA 7, HBD 2, PSA 101.64, QED 0.36
Compound (SMILES): COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: OVSHRJGAYOZGQR-VOTSOKGWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B2 (152-487) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 600.64, ALogP 7.39, HBA 7, HBD 1, PSA 104.43, QED 0.11
Compound (SMILES): O=C(O)c1ccc(-c2cnn3ccc(-c4ccccc4)nc23)cc1C1CCCC1
InChIKey: UBVFQVJPQKNVPY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.45, ALogP 5.42, HBA 4, HBD 1, PSA 67.49, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(C(=O)Nc2cccc(OCC3CCN(Cc4ccccc4)CC3)c2)ccn1
InChIKey: SPPYZZZXSKUJLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 2197 nM (pChEMBL 5.659999847412109)
Descriptors: MW 458.56, ALogP 4.58, HBA 5, HBD 2, PSA 83.56, QED 0.52
Compound (SMILES): CNC(=O)c1ccc2c(c1)CC1(C2)NC(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: UPXGPACRTHMNQJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor in castration-resistant human LNCaP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.44, ALogP 2.7, HBA 4, HBD 2, PSA 85.23, QED 0.7
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCCOC3)n2)CC1
InChIKey: PBJRYHNRBNLHDF-JHJVBQTASA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.44, ALogP 1.54, HBA 7, HBD 3, PSA 111.39, QED 0.71
Compound (SMILES): COC(=O)c1c(C)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)c(O)c1O
InChIKey: NMDWDFBTNAGBIV-NXGXIAAHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNNLDAEFK fluorogenic peptide as substrate incubated for 3 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.56, ALogP 6.16, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CN1CCC1
InChIKey: UCUSEVZJMJWROC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.69, ALogP 4.29, HBA 5, HBD 2, PSA 94.64, QED 0.46
Compound (SMILES): C#CCN1C(=O)/C(=C2\Nc3ccccc3\C2=N/OCCCC(=O)NO)c2ccccc21
InChIKey: KHLNXOSMRTVVRE-KZUJFRSNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.44, ALogP 2.51, HBA 6, HBD 3, PSA 103.26, QED 0.22
Compound (SMILES): Clc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: QYUZYZBBJGTSFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 276.77, ALogP 2.53, HBA 3, HBD 2, PSA 43.95, QED 0.89
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1cccc2c1/C(=N/O)c1ccccc1-2
InChIKey: MJRWUUWLMYRYBZ-HIXSDJFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.39, ALogP 3.27, HBA 6, HBD 4, PSA 120.25, QED 0.24
Compound (SMILES): CC(=O)NCC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: MMHWOVRTJVIWTP-QZNHQXDQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 612.54, ALogP 4.76, HBA 4, HBD 2, PSA 92.34, QED 0.36
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N)nccn23)n1
InChIKey: VZXFJJIXYUECLL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.4, ALogP 3.3, HBA 7, HBD 1, PSA 81.99, QED 0.45
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2C)C1
InChIKey: SXAJMFPTYRJJPY-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader assay
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.55, ALogP 4.2, HBA 5, HBD 2, PSA 94.64, QED 0.57
Compound (SMILES): Nc1cc(C2CCNCc3cccc(c3)COc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: ILIVQTKZEKRTHM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Peroxidation Assay (Amplex Red Assay): MPO peroxidation activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Amplex Red (Invitrogen Cat. #A12222) which can be oxidized to the highly fluorescent resorufin. Amplex Red is oxidized by the peroxidase action of MPO to resorufin. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 40 nM H2O2 (Sigma #349887) to 100 nL inhibitor in 100% DMSO in a 384 well Perkin Elmer Optiplate. Enzyme and compound were preincubated for ten minutes at room temperature.After the ten minute preincubation, 25 μL of an Amplex Red mixture containing 200 μM Amplex Red and 10 mM H2O2 was added to the plate. Kinetic determinations were carried out immediately on a Perkin Elmer Envision (15 minute kinetic read, Ex: 535 nm, Em: 590 nm).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 466.55, ALogP 3.38, HBA 8, HBD 3, PSA 119.56, QED 0.35
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)c1
InChIKey: FJWCZRRRUDGTSI-TUXQBMJVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured using Dixon equation by fluorometric enzyme assays
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 636.69, ALogP 5.95, HBA 5, HBD 2, PSA 101.57, QED 0.18
Compound (SMILES): O=C(O)c1ccc(-c2ccnc3ccc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: GUTPTRYIPKEMBW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 393.49, ALogP 6.92, HBA 2, HBD 1, PSA 50.19, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIKey: WULDGGXGGUWHLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.41, ALogP 0.75, HBA 5, HBD 2, PSA 123.4, QED 0.82
Compound (SMILES): CCCCC1=NC(C)(C)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: DTQSQYVSPRWGGI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 overexpressed in CHO-K1 cells in presence of 10 nM [Val5-angiotensin II measured after 90 mins by HTRF based IP-one assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.5, ALogP 4.24, HBA 5, HBD 1, PSA 87.13, QED 0.64
Compound (SMILES): C[C@H](c1ccccc1)c1ncc(I)c(NCCCNC(=S)NCCC(=O)O)n1
InChIKey: MZEUPFSYUQXHOF-CYBMUJFWSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 33496.54 nM (pChEMBL 4.46999979019165)
Descriptors: MW 513.41, ALogP 2.97, HBA 5, HBD 4, PSA 99.17, QED 0.22
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3cccnc3)c(=O)oc2c1
InChIKey: UPSRDIIVIHYXIY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.42, ALogP 4.52, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cccnc43)C[C@@H]21
InChIKey: VBQZDFZOXISAAK-UMHCODORSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 394.91, ALogP 4.49, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCC[C@H](O)C2)nc1NC12CC(C1)C2
InChIKey: AWCZONGEZBLWJC-OUBLUOKUSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 317.39, ALogP 1.26, HBA 6, HBD 4, PSA 113.16, QED 0.65
Compound (SMILES): CC(C)C(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: MNKVQIVVYRSCJP-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fluorescent substrate using as TBIS-1 substrate incubated for 180 mins by biochemical assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 441.36, ALogP 2.9, HBA 4, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc([N+](=O)[O-])cc3)cc2-c2cccs2)cc1
InChIKey: VZRYCTFRTNFZFF-QRVIBDJDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 496.53, ALogP 2.92, HBA 9, HBD 2, PSA 162.58, QED 0.23
Compound (SMILES): CCCc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: OXCUPDROBFVVPR-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 339.35, ALogP 3.41, HBA 5, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): CC(C)(NC(=O)c1cccc2c(Br)c(-c3ccc(Cl)cc3)oc12)C(=O)O
InChIKey: RDBVPPRJXSFHKM-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using Arg-AMC as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.69, ALogP 5.11, HBA 3, HBD 2, PSA 79.54, QED 0.6
Compound (SMILES): CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)nc3cc(F)c(F)cc3n12
InChIKey: OARFNQIGDBYDIP-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B incubated for 15 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 559.98, ALogP 5.76, HBA 8, HBD 1, PSA 107.71, QED 0.26
Compound (SMILES): NC(c1cccc(Cl)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl
InChIKey: SCTCXMGITXVTFZ-LHYGDETCSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 572.5, ALogP 2.9, HBA 10, HBD 4, PSA 170.52, QED 0.28
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)c1
InChIKey: AHOPLZOKZVFDJT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of wild type partial length human ROCK1 (M1 to R415 residues) expressed in mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 360.41, ALogP 3.79, HBA 4, HBD 0, PSA 51.66, QED 0.71
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2c1
InChIKey: NAIYBWHMNBAOOG-CRBHIJCRSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 488.54, ALogP 2.61, HBA 10, HBD 2, PSA 107.85, QED 0.52
Compound (SMILES): CCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
InChIKey: LYMIUODDCXRSOF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HIS9-tagged BRD4 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 278.74, ALogP 2.12, HBA 5, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3nnn[nH]3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: KLSZNQQLGIRFGP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 477.41, ALogP 4.5, HBA 7, HBD 2, PSA 122.47, QED 0.38
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCC[C@@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: YILOYOGEUIDELY-WBKCPQTRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5c subunit using suc-WLA-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 244.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 594.71, ALogP 2.02, HBA 7, HBD 3, PSA 138.6, QED 0.3
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cccc4ccccc34)[C@@H]1CO2
InChIKey: GISMRNMZGNYAEU-AOYPEHQESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 4.19, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc2c(=O)c(/C=C/c3cc(OC)c(OC)c(OC)c3)coc2c1
InChIKey: QDEKIAWDDOKEED-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 368.39, ALogP 4, HBA 6, HBD 0, PSA 67.13, QED 0.66
Compound (SMILES): Cc1cccc(F)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: AURDXVZCKOOXRQ-YPMHNXCESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human PDGFRalpha assessed as luminescence using poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 4.71, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccc(F)cc3F)CC1)C2
InChIKey: XXNLETSGRFDIFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed as dissociation constant at 298.15 K by surface plasmon resonance assay
Measurement: Kd = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 433.47, ALogP 4.73, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)ncc32)cs1
InChIKey: YFZJFPUOKUFWQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 401.85, ALogP 4.38, HBA 6, HBD 2, PSA 71.84, QED 0.53
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCOC/C=C\COc3cccc2c3)cc1OC
InChIKey: KSVMHCAVVOAVDP-ZCBFIPOHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 785.98, ALogP 8.42, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): CC(C)C(NC(=O)C(C)n1cccc(NC(=O)OC(C)(C)C)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MMXQKZYOJDGVRM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 15 min
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 569.6, ALogP 6.21, HBA 8, HBD 2, PSA 124.96, QED 0.28
Compound (SMILES): COc1ccc2occ(/C=C/c3ccc(Cl)cc3)c(=O)c2c1
InChIKey: DZMFEQSSMVBMGO-GORDUTHDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 312.75, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)n2c3ccccc3c3ccccc32)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: NRMAIIYBLXTPGE-RIIJTAHDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5c subunit using suc-WLA-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 646.74, ALogP 4.56, HBA 7, HBD 3, PSA 131.06, QED 0.17
Compound (SMILES): N#Cc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FXLVOMBJRCZHAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 460.4 nM (pChEMBL 6.340000152587891)
Descriptors: MW 344.4, ALogP 0.93, HBA 5, HBD 3, PSA 125.08, QED 0.72
Compound (SMILES): CN(C)[C@@H]1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C1
InChIKey: ADYXBCCUUZUBGE-RQTOMXEWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating system addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 419.62, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)CCCCCN)OCCCCCCCCCCCCCC.Cl
InChIKey: PEZUHOWAPKRWLG-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 597.03, ALogP 10.43, HBA 4, HBD 2, PSA 73.58, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCCCN)NCc1ccc(F)cc1)OCCCCCCCCCCCCCC.Cl
InChIKey: ZIESZZBGEBIJAC-ZQBZJLFPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 720.16, ALogP 11.33, HBA 5, HBD 3, PSA 85.61, QED 0.06
Compound (SMILES): COc1cccc(CN2CCCc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIKey: BZUNDARLMBDHED-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of wild type partial length human ROCK1 (M1 to R415 residues) expressed in mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.83, HBA 3, HBD 1, PSA 58.22, QED 0.54
Compound (SMILES): COC(=O)c1cccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: VNJKWKGMTAVFHM-SDHXOLAESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.37, ALogP 3.55, HBA 5, HBD 2, PSA 85.89, QED 0.62
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cncnc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: ZAPJKVKBAKZIMU-NYVOZVTQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(S(C)(=O)=O)c2)C(=O)NC1=O
InChIKey: LBJAKOPDRBCRJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.4, ALogP 1.58, HBA 6, HBD 2, PSA 101.57, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Nc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: QYIDJRLVIHGDJX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 585.71, ALogP 5.63, HBA 8, HBD 3, PSA 140.2, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YILKWIHJBDBPGT-QKUYTOGTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 976.15, ALogP -3.38, HBA 13, HBD 19, PSA 472.95, QED 0.02
Compound (SMILES): C/C(=N\O)c1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: VHJKUBXNSBFZJV-OEAKJJBVSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.48, ALogP 4.81, HBA 6, HBD 3, PSA 85.16, QED 0.25
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccccc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: JIXILZKSFQODQM-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 444.51, ALogP 3.13, HBA 8, HBD 1, PSA 107.72, QED 0.57
Compound (SMILES): C#CCCCn1cc(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21
InChIKey: IQSQWQUGWVZDJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative to control
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.48, ALogP 5.41, HBA 2, HBD 0, PSA 22, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: HJLVPAJNINYELC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.92, ALogP 3.93, HBA 7, HBD 0, PSA 97.87, QED 0.62
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: VPEALDXYZUXRGR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 uM of bilirubin by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 331.68, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): CSc1ccccc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: FXGOLDWNFWPLKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.57, ALogP 4.8, HBA 4, HBD 2, PSA 54.12, QED 0.37
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccn(CC)c2C)n3C)C1
InChIKey: QLJLCTNLDTWEAZ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.48, ALogP 2.58, HBA 7, HBD 1, PSA 80.87, QED 0.73
Compound (SMILES): Cc1n[nH]cc1-c1nc2ccc3[nH]nc(C)c3c2c2c1CCCC2
InChIKey: DRVLMEBWLNHJNA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 317.4, ALogP 4, HBA 3, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): c1cnc2[nH]c3c(C4CC4)cccc3c2c1
InChIKey: IJUKOFFQRSYTDF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 > 300000 nM (pChEMBL 3.5230000019073486)
Descriptors: MW 208.26, ALogP 3.59, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIKey: LQLWJUMWEYKNBM-PMHROOCVSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 470.5, ALogP 2.59, HBA 8, HBD 2, PSA 91.3, QED 0.54
Compound (SMILES): Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1
InChIKey: XHKFYFCKCXKVPO-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 566.71, ALogP 6.56, HBA 8, HBD 2, PSA 127.41, QED 0.23
Compound (SMILES): CC(C)CNC(=O)c1ccc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)cc1
InChIKey: HOTMJYDFHXYZCM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 6538 nM (pChEMBL 5.179999828338623)
Descriptors: MW 382.55, ALogP 4.55, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(S(C)(=O)=O)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: GHHZJQUAHVVLOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 573.46, ALogP 5.89, HBA 8, HBD 2, PSA 119.51, QED 0.25
Compound (SMILES): O=C(NO)c1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
InChIKey: WWQGRJKCRKPKOX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.11, ALogP 3.52, HBA 5, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1.O=CO
InChIKey: HLASFDALSYSWPR-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.43
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]nc(Cl)c4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: YLJSAFSDGFNKAC-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.92, ALogP 3.27, HBA 6, HBD 2, PSA 91.73, QED 0.5
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc3ccccc23)C(=O)NC1=O
InChIKey: AFLQKPBFQDXTFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 344.37, ALogP 3.33, HBA 4, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C1C=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21
InChIKey: XNQJJIVNDZHRJJ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by fluorimetric analysis relative to control
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.44, ALogP 3.26, HBA 6, HBD 2, PSA 105.23, QED 0.68
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)C3OC3C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIKey: RICDYJJCLZFIGH-SIYOEGHHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 20 hrs followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 591.09, ALogP 4.89, HBA 8, HBD 0, PSA 96.75, QED 0.31
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(C(=O)c5ccc[nH]c5=O)CC4)C3=O)c(=O)oc2c1
InChIKey: FGNGXPLRZMXEER-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 547.61, ALogP 2.41, HBA 7, HBD 2, PSA 136.03, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1
InChIKey: CUKKUXAICVDMPW-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B incubated for 15 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.92, ALogP 4.53, HBA 8, HBD 1, PSA 107.71, QED 0.38
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(C#N)c1
InChIKey: WEVMJKHQEUHONY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.5, ALogP 3.91, HBA 9, HBD 0, PSA 101.07, QED 0.41
Compound (SMILES): N#Cc1ccc(Nc2nccc(N(CCCO)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: GIIAAJZJZDJCPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase K103N mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 482.49, ALogP 5.43, HBA 7, HBD 2, PSA 108.86, QED 0.34