lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(Cl)cc1
InChIKey: VSFXUZONJMPKOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 as substrate by [gamma-34P]-ATP assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 543.05, ALogP 5.09, HBA 8, HBD 2, PSA 101.28, QED 0.25
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2cccc(F)c2)c(F)c1
InChIKey: NCJJQRZDQSZHKI-LRDDRELGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.34, ALogP 2.52, HBA 3, HBD 3, PSA 79.46, QED 0.76
Compound (SMILES): COCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OC
InChIKey: XNWPLORXUXARJY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 524.55, ALogP 6.13, HBA 8, HBD 2, PSA 116.97, QED 0.25
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc21
InChIKey: BXJCWTWQCXGJIQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 587.57, ALogP 6.83, HBA 7, HBD 1, PSA 89.96, QED 0.21
Compound (SMILES): O=C1NCC(=O)N(CCCCN2CCN(c3cccc4sccc34)CC2)c2cc(F)ccc21
InChIKey: BXFQWUWUYQYATQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) assessed as decrease in intracellular calcium flux preincubated with calcium followed by compound challenge and measured after 10 mins by FLIPR method
Measurement: IC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 466.58, ALogP 3.72, HBA 5, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): CC1(CNc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)COC1
InChIKey: KYGJXLFNYUDBDU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.6, ALogP 4.65, HBA 7, HBD 1, PSA 63.94, QED 0.45
Compound (SMILES): Cc1c(C(=O)/C=C/NNc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: IPHRSEUAKMCJOF-ZHACJKMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.51, ALogP 2.82, HBA 8, HBD 3, PSA 118.59, QED 0.25
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccnc1
InChIKey: FQJBNNUXCQXZSV-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 374.38, ALogP 2.98, HBA 8, HBD 2, PSA 118.33, QED 0.56
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)nccc5[nH]4)c3n2)c1
InChIKey: SPFVQPKLUIDQPQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.43, ALogP 4.35, HBA 6, HBD 3, PSA 122.05, QED 0.39
Compound (SMILES): O=C(COc1ccc(Cl)c(Cl)c1)NCCN1CCOCC1
InChIKey: QRLDSLIZKXOHLJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 333.22, ALogP 1.82, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): O=C(Nc1cccnc1)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21
InChIKey: BZOXHRVAAABDPK-MBSDFSHPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.93, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): Cc1cccc(CCCc2cc(=O)c3c(O)cccc3o2)c1
InChIKey: VWUGVHZBVPDCAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5HT2C receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 294.35, ALogP 3.98, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): Cc1cnc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
InChIKey: UWDLTUKJWDWCGM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 651.74, ALogP 5.33, HBA 9, HBD 2, PSA 141.06, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)OCCCCCCSc2ccc([N+](=O)[O-])c3nonc23)cc1OC
InChIKey: SWQZDMSJLRTWHH-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 532.58, ALogP 4.76, HBA 11, HBD 1, PSA 155.92, QED 0.09
Compound (SMILES): C[C@]1(O)CCC[C@@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)c4nccs4)CC3)nc21
InChIKey: OFUSTOXZRPWIMF-KKSFZXQISA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 9.59 nM (pChEMBL 8.020000457763672)
Descriptors: MW 490.61, ALogP 1.99, HBA 10, HBD 2, PSA 130.31, QED 0.56
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: MXXWRLXWERZYNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed in baculovirus infected Sf9 cells using fluorescein labeled Blk/Lyntide substrate preincubated with enzyme for 60 mins followed by further incubation with substrate and ATP for 120 mins by IMAP assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 507.55, ALogP 3.95, HBA 7, HBD 2, PSA 105.68, QED 0.38
Compound (SMILES): Nc1nccc(COc2cc(F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: KTRYEZRTYBBSHL-ZIAGYGMSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 422.91, ALogP 4.36, HBA 7, HBD 3, PSA 93.29, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccc(C)cc3)s2)cc1
InChIKey: WOGMWVBGNNNFPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 544.64, ALogP 6.75, HBA 7, HBD 1, PSA 86.11, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCO)cc1OCc1ccccc1
InChIKey: WDWDNCLJOXMHSG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.37, ALogP 1.95, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)(F)F)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: IICYCHRTTDVKMF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 622.6, ALogP 5.08, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): CCCCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)cc1.Cl
InChIKey: CMBJZXOSIPCMEZ-GJFSDDNBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth at 30 degreeC measured after 24 to 48 hrs
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.6, ALogP 6.11, HBA 2, HBD 1, PSA 23.47, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(F)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: VEGNPZGDQMNPKB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 345.31, ALogP 3.85, HBA 3, HBD 4, PSA 94.22, QED 0.58
Compound (SMILES): O=C(NO)[C@H](CCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: LLDNEJXFPFQOOV-OAHLLOKOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.39, ALogP 2.74, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): C[C@H](C(=O)N[C@@H](CO)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: BFBBQPJSLMYFRS-KKSFZXQISA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 353.46, ALogP 3.82, HBA 3, HBD 2, PSA 58.56, QED 0.76
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cc(F)ccc2n1-c1cccc(S(C)(=O)=O)c1
InChIKey: NECJQZONAPGIJP-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 451.49, ALogP 2.99, HBA 9, HBD 2, PSA 139.58, QED 0.47
Compound (SMILES): CC/C=N/NC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: FDSBQIFQZRAHLT-UDWIEESQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.74, HBA 3, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc2ccncc2c1
InChIKey: INAYPZUSMYMORJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 326.32, ALogP 2.59, HBA 6, HBD 0, PSA 77.74, QED 0.47
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: KIUWWCSNFRFIAX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 538.02, ALogP 6.59, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C3CC3)c2)no1
InChIKey: NYONYGNTNUHVRS-VIFPVBQESA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6ZPR4
Assay: Inhibition of recombinant wild type mouse KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 406.37, ALogP 3.25, HBA 7, HBD 1, PSA 98.73, QED 0.7
Compound (SMILES): Fc1ccccc1-c1cncc2[nH]c(-c3n[nH]c4ncc(-c5cn[nH]c5)cc34)cc12
InChIKey: LEQYRHNUHDRIIG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.4, ALogP 4.7, HBA 4, HBD 3, PSA 98.93, QED 0.4
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(F)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: GTVJOWDGJWXYIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 582.54, ALogP 5.05, HBA 9, HBD 2, PSA 131.75, QED 0.15
Compound (SMILES): CN1Cc2c(noc2-c2onc(-c3ccccc3)c2C(F)(F)F)-c2ccc(CN3CC(C(=O)O)C3)cc21
InChIKey: XBNGANQQLGHIQK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 510.47, ALogP 5.15, HBA 7, HBD 1, PSA 95.84, QED 0.39
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccccc1Cl)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: DFUITNOBMBNHBF-DEOSSOPVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 544.08, ALogP 6.41, HBA 5, HBD 3, PSA 99.77, QED 0.18
Compound (SMILES): N#CCCN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: XDDWLXGEQFTMIY-PPJWLVRDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured by ELISA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 663.59, ALogP 5.24, HBA 5, HBD 0, PSA 98.55, QED 0.31
Compound (SMILES): O=C(CCCCCN1CCC2c3ccccc3NC2C1)Nc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: VFERHOUHYWLGSW-YYDJUVGSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe by Ellman's method
Measurement: IC50 = 485.53 nM (pChEMBL 6.309999942779541)
Descriptors: MW 559.71, ALogP 6.12, HBA 6, HBD 2, PSA 79.26, QED 0.25
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)CC1
InChIKey: IXSGBAKLPUIEES-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.49, ALogP 2.29, HBA 8, HBD 3, PSA 128.53, QED 0.4
Compound (SMILES): NC(=O)C1CN(Cc2ccc(OCc3cccc(F)c3)cc2)C1
InChIKey: QOQACFGOKQPMGX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.36, ALogP 2.32, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)C#Cc2ccccc2)cc1
InChIKey: HZTQMHOPSAEKFO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 220.27, ALogP 3.23, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)s2)c1
InChIKey: HVAWQHDMHMNOAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.56, ALogP 3.58, HBA 7, HBD 2, PSA 103.87, QED 0.67
Compound (SMILES): CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: IBVNIPPBTCWYJG-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 555.73, ALogP 6.48, HBA 6, HBD 3, PSA 99.77, QED 0.13
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(OC)c3)CC2)nc1-c1ccccc1
InChIKey: OKDKJGDJLWWHHY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 184.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 511.6, ALogP 2.73, HBA 9, HBD 1, PSA 127.95, QED 0.38
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2o1
InChIKey: FHTQWEHAVYFMHP-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.51, ALogP 3.56, HBA 6, HBD 1, PSA 88.58, QED 0.49
Compound (SMILES): COc1ncc(-c2c(C)cc(C(=O)NC3(C#N)CC3)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIKey: LTKVVPGPRHSKJG-MZSJJGOWSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 801.71, ALogP 9.85, HBA 5, HBD 2, PSA 107.35, QED 0.18
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C(N)=O)(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GDNWDAGZICVGMJ-UXEZOSIOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell membrane by scintillation counting method
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 427.54, ALogP 3.47, HBA 5, HBD 3, PSA 102.01, QED 0.67
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(I)ccc1OC(F)F)c1cnn2cccnc12
InChIKey: PPDRYWDVANCHFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 496.21, ALogP 3.58, HBA 6, HBD 2, PSA 97.2, QED 0.41
Compound (SMILES): N#Cc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: TUFFINIHFZRIKU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 348.41, ALogP 5.43, HBA 4, HBD 1, PSA 61.6, QED 0.53
Compound (SMILES): C[Si](C)(CN1CCCCC1)c1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: RKZJXRSLSSVUNT-DSPABWSOSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.74
Compound (SMILES): CNc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1
InChIKey: VDKLUQBZRIEHKE-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.53, ALogP 4.51, HBA 6, HBD 2, PSA 73.39, QED 0.64
Compound (SMILES): CCCOc1cc(Nc2cc(NC(C)=O)cc3[nH]c(C(=O)O)cc23)ccc1F
InChIKey: XPIFTMUAMKAEPX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.4, ALogP 4.5, HBA 4, HBD 4, PSA 103.45, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YKOSBWOAHYQFEW-WCOQKHTOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1693.94
Compound (SMILES): Cc1cc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)c(C)s1
InChIKey: XVFJAHVCXWRANV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 646.79, ALogP 6.1, HBA 8, HBD 2, PSA 128.17, QED 0.2
Compound (SMILES): COc1ccccc1/C=C/C=C/C(=O)c1cccnc1
InChIKey: HJXRBRYSAKMACM-YZDOREHGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 33270 nM (pChEMBL 4.480000019073486)
Descriptors: MW 265.31, ALogP 3.54, HBA 3, HBD 0, PSA 39.19, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCNCC2)c1=O
InChIKey: KPGDIECQHNNIDJ-HFZDXXHNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.65, ALogP 3.13, HBA 7, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)C1CCOCC1
InChIKey: LSZCMWDVRZZTSF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 273.3, ALogP 0.99, HBA 7, HBD 1, PSA 95.92, QED 0.88
Compound (SMILES): CCNC(=O)c1cc(OCc2ccccc2)c(NC(C)=O)cc1F
InChIKey: MKQDLXZWJCCFKK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.36, ALogP 3.11, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): COc1ccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIKey: JBMGVHAZCBSQAT-DEOSSOPVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovine COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 533.68, ALogP 5.89, HBA 8, HBD 0, PSA 81.09, QED 0.29
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccnc2ccccc12
InChIKey: ZCTFYANDQMYEIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 406.51, ALogP 3.95, HBA 5, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2nccc3ccccc23)n1
InChIKey: ANCZNPGQXFLAIW-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 264.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.42, ALogP 3.09, HBA 7, HBD 3, PSA 117.85, QED 0.48
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](CO)CC4)nc32)cc1
InChIKey: ZHURSLXNNAPMNU-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to LPP-dephosphorylated recombinant wild-type ERK3 (9 to 327 residues) (unknown origin) expressed in Escherichia coli by microscale thermophoresis assay
Measurement: Kd = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 354.41, ALogP 2.18, HBA 8, HBD 2, PSA 97.98, QED 0.72
Compound (SMILES): Cc1cc(N2C(=O)c3cccc(F)c3C2=O)c(F)cc1NC(=O)c1occc1C
InChIKey: YHPLJCWMWLVNAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 396.35, ALogP 4.23, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: NJTBKCWDDYQTJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 0.939 nM (pChEMBL 9.029999732971191)
Descriptors: MW 418.91, ALogP 5.95, HBA 4, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FKDUFLUIQMIROT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.32, ALogP 5.92, HBA 3, HBD 2, PSA 79.29, QED 0.4
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc(C)n1
InChIKey: CGWOTXWEYMDATG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 2745 nM (pChEMBL 5.559999942779541)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCCC(c2ccccc2)c2ccccc2)c1)N(O)C(N)=O
InChIKey: AKKSTOSTEPKAHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.53, ALogP 4.15, HBA 3, HBD 3, PSA 95.66, QED 0.29
Compound (SMILES): CN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: SMLRBEBCNCWDHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 388.54, ALogP 0.54, HBA 6, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-QGENXWBJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1381.61
Compound (SMILES): COc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc(C)n1
InChIKey: YXSAVKVZVZAQQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 420.43, ALogP 3.75, HBA 8, HBD 1, PSA 108.59, QED 0.48
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCOCCOCCN)cc3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: XZBBKRAEKWOAKD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 563.58, ALogP 1.99, HBA 13, HBD 3, PSA 185.95, QED 0.14
Compound (SMILES): Clc1ccc(CCNc2cc(N3CCNCC3)nc3ccnn23)c(Cl)c1
InChIKey: VVFSRGHVYGLXPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.31, ALogP 3.1, HBA 6, HBD 2, PSA 57.49, QED 0.7
Compound (SMILES): Cc1ccc(-n2c(C(=O)NC3CC3)nc3cccnc32)cc1Cl
InChIKey: WMHAFHPEFGQMEO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE4D3 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 326.79, ALogP 3.27, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC(C)=O)c(C)c2)C(=O)N1c1ccccc1C
InChIKey: KZNIDEPMBGHFQK-PZUCIDFCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Immunomodulatory activity in human S1PR3 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.52, ALogP 5.12, HBA 5, HBD 0, PSA 58.97, QED 0.39
Compound (SMILES): COc1nc2ccccc2cc1-c1nnc([C@H](CCCCNC(=O)c2ccccc2SC)NC(=O)c2cncs2)o1
InChIKey: CSVYUPITSFDKSW-QFIPXVFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 588.72, ALogP 5.54, HBA 10, HBD 2, PSA 132.13, QED 0.14
Compound (SMILES): COc1cncc(-c2cc3c(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: CIKAVXLXOJTJCA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.44, ALogP 4.77, HBA 6, HBD 2, PSA 105.26, QED 0.41
Compound (SMILES): Cc1oncc1C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIKey: QJTRQQWAHUHDLU-MAUKXSAKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 622.58, ALogP 5.49, HBA 9, HBD 2, PSA 144.54, QED 0.25
Compound (SMILES): O=C(Nc1nc2ccccc2s1)NC12CC3CC(CC(C3)O1)C2
InChIKey: VMISMYWGTNOQEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 14721 nM (pChEMBL 4.829999923706055)
Descriptors: MW 329.43, ALogP 3.72, HBA 4, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): COc1ccc(CC(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)cn1
InChIKey: NIOMHCDHWWSVMY-CVEARBPZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant full length wild-type CDK2/Cyclin E1 (unknown origin) expressed in baculovirus expression system assessed as reduction in production of ADP using 5-FAM-QSPKKG-CONH2 peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 45 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 427.51, ALogP 3.25, HBA 6, HBD 2, PSA 109.44, QED 0.73
Compound (SMILES): COc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIKey: DUOUFGLKGKXKSU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me1 substrate by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433.49, ALogP 3.06, HBA 7, HBD 1, PSA 97.17, QED 0.68
Compound (SMILES): CC(C)/C(=C1/SC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: OJXAVNBFKSWDBP-HNENSFHCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 408.45, ALogP 4.68, HBA 4, HBD 2, PSA 79.03, QED 0.62
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccc(O)cc2oc1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QNGUSYGZJXCNDR-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1BH10 reverse transcriptase expressed in Escherichia coli assessed as polymerization by real time FRET assay
Measurement: IC50 = 188.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 609.66, ALogP 3.46, HBA 9, HBD 3, PSA 180.29, QED 0.12
Compound (SMILES): CC(C)(C)CN1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VXPYZLOZKBNJQW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 448.62, ALogP 4.9, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: CVIBDXQYFNZNMA-ZBFHGGJFSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.49, ALogP 3.59, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CO[C@H]1C[C@@](CC#N)(n2cc(-c3nc(-c4cnn(C)c4)cn4nccc34)cn2)C1
InChIKey: VYWKECFAYKXBQW-MOBUCQHHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Caliper Enzyme Assay at 1 mM ATP: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 388.44, ALogP 2.41, HBA 9, HBD 0, PSA 98.85, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(Nc3ccccc3)cc(-c3ccccc3)cc2c2ccccc21
InChIKey: XDDFIDKOMLLWLG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 6.1, HBA 3, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): Cc1c(F)ccc(-n2c(C)nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(C)c2=O)c1Cl
InChIKey: BYKSWQDZGGRHMR-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Antagonist activity at recombinant human N-terminal His6-tagged full length SHP2 expressed in Escherichia coli using DiFMUP as substrate measured after 60 mins in presence of IRS1-2pY peptide by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.99, ALogP 4.79, HBA 5, HBD 1, PSA 64.15, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC23CCNC3)[C@@H](O)[C@H]1O
InChIKey: YOMMNJDRQPKGBA-NNYHISJYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 375.43, ALogP -1.14, HBA 10, HBD 4, PSA 134.58, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCNC[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: XTOPLDDLOJUXKM-RDJZCZTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.46, ALogP 1.92, HBA 7, HBD 3, PSA 122.04, QED 0.51
Compound (SMILES): N#Cc1c(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)O)CC3)c(=O)c3c(F)cccc32)cccc1C(F)(F)F
InChIKey: HPTLPJWLCDNFFX-SHTZXODSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 503.45, ALogP 4.13, HBA 6, HBD 1, PSA 105.09, QED 0.53
Compound (SMILES): COC[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2C)n1
InChIKey: BBASHFBUWFTKDA-CHWSQXEVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured after 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 451.48, ALogP 1.53, HBA 10, HBD 1, PSA 111.75, QED 0.69
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)nn1
InChIKey: CGMWWXRZWRQCJI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.49, ALogP 5.11, HBA 6, HBD 1, PSA 82.57, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NCC2CCCCC2)c1=O
InChIKey: WRVDIQDHHKXEKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.49, ALogP 3.43, HBA 5, HBD 2, PSA 76.02, QED 0.81
Compound (SMILES): CCCC(=O)NCCc1nncc2ccc(OC)cc12
InChIKey: YLDUOETVAFAVAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 273.34, ALogP 2.1, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): CCOc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)c(F)c2)c1
InChIKey: LLZOFGDSOOWNPY-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 573.63, ALogP 3.91, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccnc(OC5CC5)c4)cnn3cc2OCCCC(C)(C)O)cn1
InChIKey: YFUNSPWUHJGDOO-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 448.53, ALogP 3.66, HBA 9, HBD 1, PSA 99.59, QED 0.39