lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cccc(Cc2ccccc2)n1
InChIKey: INZCSVVZDUIXSN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.28, ALogP 2.03, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ncc(-c2cc(OC(C)C)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: KYFCBLYFJHKVRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by HTRF assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 391.45, ALogP 2.16, HBA 6, HBD 2, PSA 106.62, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCCC1
InChIKey: PDBOMFKGPSNJPR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Covalent inhibition of human PRMT5 assessed as initial binding constant by LC-MS analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 473.38, ALogP 3.06, HBA 6, HBD 1, PSA 101.37, QED 0.72
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: RMPVISSINVHDKH-LJAQVGFWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): CC(=O)Oc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: WTQRCQQYTSHRRJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 474.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.54, ALogP 3.97, HBA 7, HBD 1, PSA 86.63, QED 0.23
Compound (SMILES): COc1ncc(-c2n[nH]c3ncc(-c4ccc(OC)c(OC)c4)cc23)cn1
InChIKey: CROVEFPUGGIVBG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.38, ALogP 3.11, HBA 7, HBD 1, PSA 95.04, QED 0.58
Compound (SMILES): CC(C)Sc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: VKDLIFGMOJLHET-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 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 371.41, ALogP 3.96, HBA 6, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNCC[C@@H]3F)cn2)c1
InChIKey: BYEBWRQMQJIYTL-ZWKOTPCHSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 using 14C decanoyl-CoA as a substrate pre incubated for 2 hrs followed by substrate addition measured after 40 mins by Trilux Microbeta reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.46, ALogP 2.55, HBA 8, HBD 2, PSA 111.15, QED 0.58
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(N[C@H]4CCNC4)cc23)cn1
InChIKey: XPXHZAARMVOMCI-LBPRGKRZSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Displacement of K5 tracer from Axl (unknown origin) expressed in human HEK293 cells cotransfected with NanoLuc measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.35, ALogP 1.74, HBA 5, HBD 3, PSA 70.56, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(c5ccccc5)CC4)n3)nn2)cc1
InChIKey: DQJOVPBOEVMUAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.57, ALogP 1.61, HBA 10, HBD 1, PSA 132.36, QED 0.41
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GZGKKKXTMZQENA-HGXMALQZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1602.82
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1cn[nH]c1
InChIKey: GQJOTHMTVTVJDE-CQSZACIVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of human AAK1 expressed in HEK293 cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 302.38, ALogP 2.4, HBA 4, HBD 3, PSA 93.03, QED 0.76
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCc4ccc(Cl)cc43)c(Cl)s2)C[C@@H]1O
InChIKey: QBLMOCCNEMVAGT-HAJWZRDWSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.49, ALogP 3.47, HBA 10, HBD 3, PSA 153.73, QED 0.34
Compound (SMILES): CC(C)C(C(=O)Nc1ccncc1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: ZBVHPTWFCNFGTJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 415.47, ALogP 5.11, HBA 3, HBD 2, PSA 74.85, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: MMZBHZUVIYNBBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 766.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.49, ALogP 1.23, HBA 8, HBD 3, PSA 157.78, QED 0.46
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1cccc2cccnc12
InChIKey: BVKMEBMGKCRGMV-UHFFFAOYSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 337.34, ALogP 2.61, HBA 5, HBD 3, PSA 100.55, QED 0.5
Compound (SMILES): Cc1ccc(C(C)C)cc1OCc1cn(Cc2cc(=O)c(O)co2)nn1
InChIKey: IIHHWIFXVLUJQM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 355.39, ALogP 3, HBA 7, HBD 1, PSA 90.38, QED 0.73
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)N4CCC4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: GGSXJCQIMZWBFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 559.56, ALogP 3.79, HBA 9, HBD 2, PSA 140.45, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c(C)[nH]c2ccc(O)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: JTWPJSNVYHZOPL-RDGATRHJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526.64, ALogP 5.22, HBA 6, HBD 5, PSA 141.94, QED 0.17
Compound (SMILES): CC[C@@H](C)Nc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIKey: SRUBUBRFJNWBTD-RFVHGSKJSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5cc(F)ccc5o4)n3)cc1)CC2
InChIKey: FEPGCAIHAHOGJB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 706.73, ALogP 5.46, HBA 12, HBD 1, PSA 143.07, QED 0.18
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccc(F)cc4)[C@@]2(C)C3)cc1
InChIKey: JNJPJQZFHPSIOW-QKDODKLFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.54, ALogP 5.67, HBA 4, HBD 1, PSA 47.28, QED 0.58
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1
InChIKey: GNEYFGFMJGANFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Rat Synaptosome Binding Assay: The synaptosomes (150 μg) prepared from a rat brain were incubated at 37° C. for 15 minutes with 0.1 μCi [3H]5-HT in the absence or presence of the test compound or the reference compound in a buffer solution containing 106.2 mM NaCl, 4.5 mM KCl, 2.25 mM MgSO4, 1.08 mM NaH2PO4, 22.5 mM NaHCO3, 9.9 mM glucose, 9 μM EGTA and 45 μM ascorbic acid (pH 7.4).The basal control activity was determined by incubating the same mixture at 4° C. for 15 minutes in the presence of 10 μM imipramine to block the uptake of 5-HT, which was taken as the standard reference compound and tested in each experiment at several concentrations to obtain an inhibition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) and rinsed twice with an ice-cold incubation buffer using a 96-sample cell harvester (Unifilter, Packard) to eliminate free [3H]5-HT. The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control uptake of [3H]5-HT.Data AnalysisInhibition of serotonin transporter in rat synaptosome was measured by the concentrations of [3H]5-HT. The test compounds were required to be tested at least twice in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value.
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 437.55, ALogP 3.95, HBA 5, HBD 1, PSA 68.06, QED 0.5
Compound (SMILES): COCCOCCOCCNC(=O)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(C)C
InChIKey: MSRBOCQKSKWHKM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 484.57, ALogP 3.87, HBA 5, HBD 2, PSA 89.65, QED 0.36
Compound (SMILES): CN1CCC(CC(=O)Nc2cc(Oc3ccc(NC(=O)c4cn(C5CCCC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)ccn2)CC1
InChIKey: MBJBZECMDXNZSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 658.71, ALogP 5.5, HBA 9, HBD 2, PSA 127.56, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(-c3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccn34)s2)cc1
InChIKey: IRNBDYRDRCKGFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 486.66, ALogP 7.1, HBA 5, HBD 0, PSA 51.44, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCC(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: NOVVQYRXOGCBJM-ISJGIBHGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 674.68, ALogP 5.52, HBA 5, HBD 1, PSA 83.55, QED 0.32
Compound (SMILES): C[C@H](Oc1ccc(C(=O)NC2CC2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: NTLLKKOHPKDCSW-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.42, ALogP 2.91, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)Nc2nccs2)nn1C1CCCC1
InChIKey: FEHRYWLADGMMOB-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 580.76, ALogP 5.14, HBA 9, HBD 2, PSA 110.61, QED 0.31
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: ZOLPTXOZGBDIDY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.9, ALogP 3.94, HBA 7, HBD 1, PSA 93.95, QED 0.5
Compound (SMILES): Cc1c(NC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)oc2ccccc12
InChIKey: HKXIZXSAZGEJTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped- flow CO2 hydration assay
Measurement: Ki = 182.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 458.91, ALogP 2.33, HBA 6, HBD 4, PSA 174.59, QED 0.47
Compound (SMILES): CCN(C1CCCC1)S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: GJKSDTMKQYQUTD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 402.52, ALogP 3.36, HBA 4, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): CNC(=O)[C@@H](C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: UUWPDDLIAFPROJ-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.54, ALogP 3.1, HBA 4, HBD 1, PSA 71.41, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Oc2cc(Nc3cccc(CN4CCCC4)c3)ncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: CHFUZHKHPUYRJZ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 548.57, ALogP 7.27, HBA 6, HBD 3, PSA 91.41, QED 0.21
Compound (SMILES): NC(=O)C1CN(Cc2csc(N)n2)c2ccccc2O1
InChIKey: OKGXXBMWIAQYLH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 290.35, ALogP 0.98, HBA 6, HBD 2, PSA 94.47, QED 0.88
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: RFCWACSNWRAYNU-YNJHBOQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1635.9
Compound (SMILES): COc1ccc(Cl)cc1[C@@H]1C[C@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-QFBILLFUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2R (unknown origin) expressed in HEK293 cells
Measurement: EC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): ONCc1ccc(-c2ncc(OCCC3CCNCC3)nc2-c2ccc(CNO)cc2)cc1
InChIKey: LWXKBVKHXXDHKI-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.56, ALogP 3.54, HBA 8, HBD 5, PSA 111.56, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]ccc3n2)cnc1Cl)c1ccccc1
InChIKey: YEAZBWCKVNORJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 385.84, ALogP 3.47, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc21
InChIKey: CHXKMDOUBAUDDP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 426.55, ALogP 3.69, HBA 7, HBD 1, PSA 93.01, QED 0.65
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(OC)cc1
InChIKey: WTJQQSKLNCAOJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.43, ALogP 1.57, HBA 7, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): COc1cc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc(OC)c1OC
InChIKey: RMLWWPVSZOCLDN-WGARJPEWSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.61, ALogP 3.04, HBA 10, HBD 2, PSA 147.13, QED 0.24
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(Oc4ccccc4)cc3)cc2[nH]1
InChIKey: FLZHICPYUSJYEF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B (50 to 95 residues)/NS3 (1 to 182 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 425.53, ALogP 5.36, HBA 3, HBD 3, PSA 66.15, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2c[nH]nn2)cc1
InChIKey: BSQYMYJUZLPDDM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.3, ALogP 1.3, HBA 5, HBD 3, PSA 109, QED 0.72
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: JKDJAOQUTMBBQB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His-tagged SRC (unknown origin) using poly(Glu, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 494.05, ALogP 3.38, HBA 10, HBD 3, PSA 106.51, QED 0.46
Compound (SMILES): CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: RJRWPANOPRZIHK-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 570.71, ALogP 3.53, HBA 7, HBD 3, PSA 125.4, QED 0.26
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIKey: KAXDXCCNNAIBHQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 582.66, ALogP 4.76, HBA 8, HBD 2, PSA 86.64, QED 0.33
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4n[nH]c5ccccc45)n3)c2)CC1
InChIKey: IHLNWRDTNQHABM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 427.51, ALogP 3.82, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): CCOC(CCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl)OCC
InChIKey: PBCQBGMZGHYFPR-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 605.55, ALogP 4.94, HBA 10, HBD 1, PSA 113.16, QED 0.17
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCCN4CCOCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl.Cl
InChIKey: LQRPZEZHHWRIGG-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 499.38, ALogP 3.9, HBA 7, HBD 3, PSA 116.78, QED 0.45
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CC#N
InChIKey: CPESZBNARSYUSM-GIVPXCGWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.43, ALogP 4.03, HBA 4, HBD 1, PSA 61.84, QED 0.91
Compound (SMILES): O=C(O)c1cnn(-c2ccccc2)c1C1CC1
InChIKey: GOFLYUKBUGVGJT-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to KEAP1 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 228.25, ALogP 2.45, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): C#CC(=O)N1CC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)C1
InChIKey: GUGCOQNZIOTJQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.47, ALogP 2.79, HBA 6, HBD 2, PSA 114.95, QED 0.43
Compound (SMILES): CCNC(=O)c1cc(Cc2ccccc2)nc(C(=O)NC)c1
InChIKey: NYGFAAJVFGLGIG-UHFFFAOYSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.36, ALogP 1.78, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): CC1(C)C[C@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC(C)(C)[C@@H]1O
InChIKey: JRKIWLCZVXSNKH-MOBUCQHHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.51, ALogP 4.97, HBA 6, HBD 3, PSA 93.86, QED 0.6
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(C2CCC2)N1
InChIKey: OZCHHZBVARYTFA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.9, ALogP 2.15, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): Cn1ncc(N[C@@H]2CCNC2)c(Cl)c1=O
InChIKey: VEVITSUXBQZDFS-ZCFIWIBFSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 228.68, ALogP 0.21, HBA 5, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: KXLOKYQKQCFLHK-UDPUCVFISA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1616.9
Compound (SMILES): CCCCc1cc2c(OC)cc(C3(CCCC)CCCCC3)cc2oc1=O
InChIKey: FXAOTRQIBOIVGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.53, ALogP 6.54, HBA 3, HBD 0, PSA 39.44, QED 0.5
Compound (SMILES): CCOC(=O)c1cnn(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(OC)cc23)c1N
InChIKey: NNOGPQHEKLDSBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 by EIA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.88, ALogP 4.21, HBA 8, HBD 1, PSA 109.33, QED 0.45
Compound (SMILES): FC(F)n1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIKey: CUNVHFMIKBBAIC-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of casein kinase 1epsilon (unknown origin)
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 535.35, ALogP 4.04, HBA 10, HBD 2, PSA 114.6, QED 0.34
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccnc3)c(=O)oc2c1
InChIKey: VRDPHEDNYCIAEF-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 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.49, ALogP 3.81, HBA 6, HBD 1, PSA 84.67, QED 0.57
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(NC(=O)C3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: FMHYLWKBQLTJKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 584.72, ALogP 5.03, HBA 5, HBD 3, PSA 120.6, QED 0.33
Compound (SMILES): CC(C)Cc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: BFHJZQRKXGDGFG-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.37, ALogP 3.66, HBA 5, HBD 3, PSA 99.77, QED 0.62
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1
InChIKey: MGJMUVKYINFAQC-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 503.41, ALogP 4.34, HBA 7, HBD 2, PSA 106.85, QED 0.49
Compound (SMILES): O=c1c(Cc2ccccc2)n[nH]c(=S)n1/N=C/c1cc2cc(OCc3ccccc3)ccc2nc1O
InChIKey: YGFBHDLSZNZFIU-LQKURTRISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 495.56, ALogP 4.61, HBA 8, HBD 2, PSA 105.39, QED 0.25
Compound (SMILES): COc1cc(NC(=O)C(C)C)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: LZYFXQSDTZSWLB-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 404.43, ALogP 2.64, HBA 6, HBD 3, PSA 120.32, QED 0.64
Compound (SMILES): Cc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: RUHIKRYHSAQXPW-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 347.44, ALogP 1.68, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)N[C@@H](C)c1ccccc1
InChIKey: QTIAXUAWMLBIGP-NSHDSACASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 360.49, ALogP 2.34, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2n1
InChIKey: YERDVHADHPXHFF-KFSOKAEPSA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 471.49, ALogP 1.98, HBA 9, HBD 2, PSA 104.19, QED 0.54
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
InChIKey: BTEMXIHCAGOPHX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 467.59, ALogP 4.49, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): CC(C)C(CN1CCCCC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: UIDHZAOQJKHUSM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.5, ALogP 5.09, HBA 2, HBD 1, PSA 53.17, QED 0.64
Compound (SMILES): O=C1CCCc2c1cnn2-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: ZJJNFWVNGQQDTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 401.88, ALogP 3.85, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: CAVQBTOEUUJVEG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 639.17, ALogP 6.33, HBA 6, HBD 3, PSA 133.24, QED 0.19
Compound (SMILES): N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(CCCO)CC5)ccc4c3)c2c1
InChIKey: VJYNYQLZSFUBEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in TNF-alpha-induced HEK293 cells by NF-kappaB reporter assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 493.61, ALogP 4.05, HBA 6, HBD 2, PSA 92.49, QED 0.38
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(Br)cc3)cccc21
InChIKey: VJFOZUQYQPJWCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 372.33, ALogP 4.95, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-n2cncn2)n1
InChIKey: VFXZUMKQCVPUBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 403.47, ALogP 0.66, HBA 9, HBD 3, PSA 148.91, QED 0.54
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(Br)cc1)C(=O)C(F)(F)F
InChIKey: STBKQHPFABRPSI-NVMNQCDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 367.12, ALogP 2.91, HBA 5, HBD 1, PSA 67.76, QED 0.38
Compound (SMILES): CCOc1nc(Cl)cc2nc(NCc3cc(C)c(-c4cn(C)nc4C)cn3)[nH]c12
InChIKey: NMQDOCXFDSUOAL-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 411.9, ALogP 4.03, HBA 7, HBD 2, PSA 93.54, QED 0.46
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2cc(-c3ccc(N4CCCCC4)cc3)ccc2[nH]1
InChIKey: CXVWDWJJGUOPAU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B (50 to 95 residues)/NS3 (1 to 182 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.57, ALogP 4.55, HBA 3, HBD 3, PSA 60.16, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)[C@](C)(O)c2ccccc2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: DZDRNVJHVMKPKJ-RUZDIDTESA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 432.52, ALogP 3.62, HBA 5, HBD 4, PSA 117.34, QED 0.47
Compound (SMILES): CCOC(CCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl)OCC
InChIKey: MOQJVBRGSNZSKG-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 689.71, ALogP 7.28, HBA 10, HBD 1, PSA 113.16, QED 0.06
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(C(N)=O)s4)cnc3c2)cn1
InChIKey: DYPBJWHZPHHJCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 323.38, ALogP 2.56, HBA 6, HBD 1, PSA 78.21, QED 0.63
Compound (SMILES): Cn1nccc1-c1ccc(CN(C(=O)C2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)C2CC2)cc1
InChIKey: RJTZOGJDPCNKBW-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 516.64, ALogP 4.74, HBA 6, HBD 1, PSA 87.9, QED 0.44
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: PASQZXJWBXINCO-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 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 242.33, ALogP 1.88, HBA 3, HBD 2, PSA 43.95, QED 0.84
Compound (SMILES): Cc1ccc(C2=C(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: GKAVUAJEZWYTNG-NDEPHWFRSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 660.53, ALogP 7.98, HBA 4, HBD 2, PSA 76.66, QED 0.14
Compound (SMILES): N#Cc1ccc(Nc2nccc(N(CCO)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: IATOIVZCJQOKPM-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 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.47, ALogP 5.04, HBA 7, HBD 2, PSA 108.86, QED 0.39
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2c(C(F)(F)F)cc3[nH]ncc3c2c2c1CCCC2
InChIKey: FTJPZMIPDWESGB-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 425.34, ALogP 5.42, HBA 3, HBD 2, PSA 70.25, QED 0.4
Compound (SMILES): Cl.Nc1c2c(nc3c(Br)cc(Br)cc13)CCC2
InChIKey: ARFZFUIVPQFKPA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 342.03, ALogP 3.83, HBA 2, HBD 1, PSA 38.91, QED 0.79