lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c5ccccc5c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: MNCXEEAEYSCLPA-RSFKBIFASA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition of His-tagged recombinant human Gal-1 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 3654 nM (pChEMBL 5.440000057220459)
Descriptors: MW 618.98, ALogP 4.19, HBA 10, HBD 3, PSA 131.34, QED 0.25
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(-c5ccsc5)cn4)nc3Nc3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: RJKKBSVUDSLXMC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 601.7, ALogP 7.52, HBA 8, HBD 2, PSA 69.21, QED 0.19
Compound (SMILES): O=C(O)c1ccccc1/C=C/c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIKey: YZSBXDRTJNDPDR-FNORWQNLSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Binding affinity to GluK3 receptor (unknown origin)
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.29, ALogP 2.08, HBA 3, HBD 3, PSA 103.02, QED 0.51
Compound (SMILES): CNCc1ccc(Cl)cc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: MPRADQCCKFPXEP-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of human recombinant TPO (1 to 839 residues) expressed in baculovirus-infected insect cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 334.83, ALogP 2.81, HBA 4, HBD 3, PSA 65.61, QED 0.64
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LTBLKAZGCWAXOX-AGOPTVSRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from KOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 462.55, ALogP 0.95, HBA 4, HBD 3, PSA 107.61, QED 0.63
Compound (SMILES): NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3CF)nc1-2)C1CC1
InChIKey: QTTBCYFVRARNAY-DYVFJYSZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for determining the biochemical potency of small molecule PI3K inhibitors. The PI3K lipid kinase reaction is performed in the presence of PIP2:3PS lipid substrate (Promega #V1792) and ATP. Following the termination if the kinase reaction, turnover of ATP to ADP by the phosphorylation of the lipid substrate is detected using the Promega ADP-Glo (Promega #V1792) assay. ReactionFinal Kinase ATP PIP2:3PS TimeKinase Source Concentration (uM) (uM) (min.)PI3K alpha Millipore 0.2 nM 40 50 120#14-602-K PI3K beta Promega 0.6 nM 40 50 120#V1751 PI3K delta Millipore 0.25 nM  40 50 120#14-604-K PI3K gamma Millipore 0.4 nM 25 50 120#14-558-KAfter 120 minutes of reaction time, the kinase reaction is terminated. Any ATP remaining after the reaction is depleted, leaving only ADP. Then the Kinase Detection Reagent is added to convert ADP to ATP, which is used in a coupled luciferin/luciferase reaction. The luminescent output is measured and is correlated with kinase activity.
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.43, ALogP 1.91, HBA 7, HBD 2, PSA 111.71, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)cc1
InChIKey: AMDWMDLEIXAHBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human OVCAR3 cells incubated for 30 mins in presence of pNPM T199 by western blot analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.48, ALogP 2.19, HBA 6, HBD 2, PSA 118.28, QED 0.81
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3ccc(C)n3)[C@H](C)C2)cn1
InChIKey: FNWYUHTYYMOKEC-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 495.53, ALogP 3.26, HBA 9, HBD 0, PSA 89.27, QED 0.52
Compound (SMILES): CCN(CC)CCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: UBPRBNRVPWGYDA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 506.7, ALogP 4.87, HBA 8, HBD 2, PSA 74.78, QED 0.32
Compound (SMILES): Cl.NC/C(=C\F)[C@@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-XBYABQMDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(Cc4ccccc4)cc3)c2c1
InChIKey: VMQBXWLBBVDQKO-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 329.36, ALogP 4.78, HBA 3, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: CTQUTJOTERTLRK-BOHWMMLXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 676.41, ALogP -1.36, HBA 19, HBD 6, PSA 309.42, QED 0.13
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCOc5cc(C#N)ccc54)cc23)ccn1
InChIKey: AFCXAERUVDFGQF-HXUWFJFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 4.74, HBA 5, HBD 2, PSA 86.62, QED 0.54
Compound (SMILES): CCCCCCNNC(=O)c1cnc(NCc2ccc(CNC(C)=O)cc2)nc1
InChIKey: GUWUSYPBTCEGGZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 398.51, ALogP 2.54, HBA 6, HBD 4, PSA 108.04, QED 0.32
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MRCMNWQMINJPCR-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP-1 (Phe20 to Asn469 residue) using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.82, ALogP 3.72, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): NC(=O)c1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: JTKAVNDDWAVVLR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 285.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 532.55, ALogP 6.87, HBA 7, HBD 3, PSA 105.82, QED 0.21
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(C(C)(C)C)cc4)nn3)cc2)C1
InChIKey: LMISKDLMYADPKN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 3.84, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: UPLJFUHLGRAYID-MXPJCAPISA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1026.2
Compound (SMILES): O=C1c2cc(Br)c(Cl)cc2C[C@H]2c3ccccc3CCN12
InChIKey: KMFMHNWLVDMGHT-INIZCTEOSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of AhR in human HaCaT cells assessed as induction of XRE-dependent reporter activity incubated for 4 hrs by Renilla/Firefly based dual-luciferase reporter assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 362.65, ALogP 4.4, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nc3ccccc3[nH]2)c(F)c1
InChIKey: JCQVMEZJUYKXQS-QFYYESIMSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in CHO cells by cAMP assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.35, ALogP 2.54, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: HFDYFIJWKPLZKI-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 562.67, ALogP 5.6, HBA 7, HBD 0, PSA 74.03, QED 0.27
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n2)[C@@H](C)C1
InChIKey: SCHRCCHASZMVAB-IYBDPMFKSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (1 mM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 1 mM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.56, ALogP 1.83, HBA 9, HBD 1, PSA 106.61, QED 0.62
Compound (SMILES): CCCCc1ccc(OC(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)N32)cc1
InChIKey: RBCJWHRIRXQFTH-RIEVBORMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells measured by SEAP reporter gene assay
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 514.54, ALogP 4.88, HBA 6, HBD 0, PSA 113.3, QED 0.26
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5CCC(N6CCN(C)CC6)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: JCHUZEULHHBDND-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 13.69 nM (pChEMBL 7.860000133514404)
Descriptors: MW 543.72, ALogP 3.97, HBA 7, HBD 2, PSA 85.54, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZRBTYTIOTKXEIR-MDZDMXLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 336.8, ALogP 2.8, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): N#Cc1ccc2c(c1)OC[C@@H](c1c[nH]c(=O)c(=O)[nH]1)S2
InChIKey: GRRZGHVZXKQFHU-NSHDSACASA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 287.3, ALogP 1.16, HBA 5, HBD 2, PSA 98.74, QED 0.77
Compound (SMILES): CCc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C)n1
InChIKey: MSTNVPCHDVLSIT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 361.53, ALogP 5.69, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): Oc1ccc(C2CCC3(CC2)CC(O)C3)cc1
InChIKey: UOGJPRBLNZEFEU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human native full length ERbeta by cell-based transcriptional activation assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 232.32, ALogP 3.19, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): N#Cc1ccc(Oc2ccc3[nH]nc(-c4ccncc4)c3c2)c([N+](=O)[O-])c1
InChIKey: WHEUVDKDHIRXRP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.33, ALogP 4.2, HBA 6, HBD 1, PSA 117.73, QED 0.43
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: CCGUJYVWXLUTIA-ADHMFCJJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in SDF-1alpha stimulated human whole blood assessed as reduction in phospho-AKT kinase activity preincubated for 1 hr followed by SDF-1alpha stimulation and measured after 2 mins by flow cytometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 609.63, ALogP 2.68, HBA 9, HBD 4, PSA 172.02, QED 0.33
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-n3cc(-c4ccc(F)cc4)nn3)cc2)C1
InChIKey: LXMZHHHEQRGESL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 2.59, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): CCCCSc1ncc2cc3cnccc3c(N)c2n1
InChIKey: XWYKVILJTNLKBI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A (1 to 499 residues ) expressed in bacterial expression system using KKISGRLSPIMTEQ as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 284.39, ALogP 3.65, HBA 5, HBD 1, PSA 64.69, QED 0.26
Compound (SMILES): CN1CCN(C(=O)COc2ccc3cc(Oc4ccccn4)ccc3n2)CC1
InChIKey: CARGOCFGMJOVLC-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells at -65 mV holding potential by Qpatch clamp electrophysiology method
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 378.43, ALogP 2.57, HBA 6, HBD 0, PSA 67.79, QED 0.68
Compound (SMILES): NC(=O)c1ccc(OCc2cccc(Br)c2)cc1F
InChIKey: WBKKGOVCGYZDCH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 324.15, ALogP 3.27, HBA 2, HBD 1, PSA 52.32, QED 0.94
Compound (SMILES): Cc1cc(N)nc(CCCCN(C)C)c1
InChIKey: DBXKFDZMVGIZFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 7671 nM (pChEMBL 5.119999885559082)
Descriptors: MW 207.32, ALogP 1.86, HBA 3, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4)nc4ccc(OC)cc34)ccc21
InChIKey: SKJRIYSKKHPVPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 40210 nM (pChEMBL 4.400000095367432)
Descriptors: MW 500.58, ALogP 4.78, HBA 6, HBD 2, PSA 116.31, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CFVGCGXJRNVTFP-LYXINOJLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOP (unknown origin)
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 624.74, ALogP 1.98, HBA 6, HBD 7, PSA 178.44, QED 0.16
Compound (SMILES): CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: VMGWOAVOASXXIH-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.97, ALogP 5.19, HBA 3, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(C)C)cc3)=[O+][B-]3(OC(=O)C(=O)O3)O2)cc1
InChIKey: OPCVALACAXIWLV-KAVGSWPWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta (1 to 40) aggregates measured by fluorescence assay
Measurement: Kd = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 460.3
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(OC(F)(F)F)cc4)C[C@H]2CCC(=O)N13
InChIKey: NELFXUPMACHOGC-YVWKXTFCSA-N
Target: Type II NADH:quinone oxidoreductase NdhA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95200
Assay: Inhibition of Mycobacterium smegmatis MC2 155 recombinant ndhA assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 412.45, ALogP 3.78, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(C)(C)c2ccccc2)cc1
InChIKey: VWADOHUAAOANSI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 303.43, ALogP 3.77, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(F)cc3)sc3c2CCOC3)cc1
InChIKey: WXDKVCQSVUOFSK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.48, ALogP 4.18, HBA 4, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CCC6(CCC(=O)O6)CC5)CC4)cc3)n2)cc1
InChIKey: IGGBMGINFFHJOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 565.68, ALogP 4.28, HBA 9, HBD 2, PSA 123.48, QED 0.32
Compound (SMILES): CC1(C)COc2c(ccc3cccnc23)C1O
InChIKey: DWBDEVWSMYAGST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE assessed as inhibitory constants for binding the free enzyme using S-butyrylthiocholine iodide as a substrate by Cornish-Bowden plot analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 229.28, ALogP 2.69, HBA 3, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): Cc1ccc2c(Nc3cc(C)[nH]n3)nc(NCc3ccc(F)cc3F)nc2c1
InChIKey: ADHIYNKWKQQREL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of N-terminal human TRKC (456 to 825 residues) expressed in baculovirus expression system using TK as substrate measured after 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.4, ALogP 4.6, HBA 5, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: CVEIEBFUSJRUSP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 436.93, ALogP 5.7, HBA 7, HBD 3, PSA 91.83, QED 0.36
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: DUGKWSLUPDXHDO-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.52, ALogP 2.78, HBA 6, HBD 2, PSA 89.07, QED 0.84
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: RRTBKPAJZZSWKG-PRKMUNIXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 976.15, ALogP -0.39, HBA 13, HBD 9, PSA 344.69, QED 0.05
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2CCOCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: JBPWJPNLAGHYOY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 436.47, ALogP 3.05, HBA 8, HBD 2, PSA 120.26, QED 0.63
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: GZLKEWKXXDOJMT-ZYWWQZICSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human full length recombinant GST-tagged PRMT4 (2 to 608 residues) using histone H3 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 664.72, ALogP 1.56, HBA 13, HBD 9, PSA 254.88, QED 0.04
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: KWLQOVHDALHTOO-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489) expressed in baculovirus infected Sf9 insect cells using fluorogenic HDAC substrate measured after 30 mins by fluorimetry
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 407.87, ALogP 3.4, HBA 7, HBD 3, PSA 110.75, QED 0.35
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)cc3C)[C@H](C)C2)cn1
InChIKey: OJXUXNMBYAVBNZ-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.56, ALogP 3.57, HBA 9, HBD 0, PSA 89.27, QED 0.5
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C
InChIKey: FDMMYUOTNSORRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by electrophysiological assay based automated patch clamp method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 403.49, ALogP 3, HBA 8, HBD 1, PSA 80.87, QED 0.57
Compound (SMILES): O=C(NC1CC1)c1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: CCUVJTVUUVQKFK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.43, ALogP 1.68, HBA 5, HBD 3, PSA 98.93, QED 0.64
Compound (SMILES): [SeH]c1ccccc1
InChIKey: WDODWFPDZYSKIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 157.07
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(OC(C)C)c(C(F)(F)F)c4)C3)cc2)C1
InChIKey: CAEJZIRJDWIANV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 4.96, HBA 6, HBD 0, PSA 60.36, QED 0.53
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CN3CC2CC2)[C@H]1O5
InChIKey: LLDHGHAQWQSSPB-SJSMWEHQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPDPE from human KOR expressed in HEK293 cell membrane
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.53, ALogP 3.5, HBA 5, HBD 1, PSA 66.15, QED 0.56
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(O)c1
InChIKey: YRJCQXRCFOADAJ-ZCNNSNEGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 247.67 nM (pChEMBL 6.610000133514404)
Descriptors: MW 402.65
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nc(P(=O)(O)O)c(P(=O)(O)O)nc2c1
InChIKey: ZFYHQFNAFQQBTC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.12, ALogP 1.79, HBA 5, HBD 5, PSA 169.94, QED 0.35
Compound (SMILES): O=c1n(Cc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)nc2ccccn12
InChIKey: VSLSUZJMQBJPOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from 5-HT2AR (unknown origin) expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 433.94, ALogP 3.52, HBA 6, HBD 0, PSA 45.78, QED 0.48
Compound (SMILES): O=C(O)C(=O)/C(=C/c1ccccc1C(F)(F)F)c1ccc2ccccc2n1
InChIKey: WAWISSQZPGUGIC-SDNWHVSQSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) in presence of BSA by PAINS assay
Measurement: IC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 371.31, ALogP 4.45, HBA 3, HBD 1, PSA 67.26, QED 0.54
Compound (SMILES): Cc1cccc(-c2onc3ccc(C(=O)O)cc23)c1
InChIKey: LFQODTOCTNJYMV-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 253.26, ALogP 3.5, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): O=C(N[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2)c1ccccc1
InChIKey: XRFAVQCUBSYAIS-FRNUORRXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U-69593 from recombinant human KOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 444.58, ALogP 3.79, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1)c1cccs1
InChIKey: PQGDUNWRHHLMNT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Antagonist activity at recombinant human alpha4beta1delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 383.52, ALogP 3.61, HBA 4, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCC(F)(F)F)C1
InChIKey: YLZUWAQFDDIFRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 356.35, ALogP 1.7, HBA 5, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIKey: LUAPFMXYSAOVDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 447.47, ALogP 3.53, HBA 6, HBD 2, PSA 120.61, QED 0.49
Compound (SMILES): c1ccc2c(c1)CCCN1Cc3cc(OCCCN4CCCCC4)ccc3N=C21
InChIKey: GVDQRHZTBDTQBI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 389.54, ALogP 4.78, HBA 4, HBD 0, PSA 28.07, QED 0.69
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QOIMBUAYNDJPGJ-CPIJZORTSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.46, ALogP 0.85, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DEUIALJQMNBZOT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 311.39, ALogP 0.78, HBA 5, HBD 4, PSA 144.45, QED 0.3
Compound (SMILES): CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCCC(C(=O)O)C3)n2)c1
InChIKey: UZIATSFXNVOVFE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human wild type DYRK1A (M1 to S629) expressed in bacterial system by Ambit Kinomescan binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.53, ALogP 3.6, HBA 8, HBD 3, PSA 143.56, QED 0.45
Compound (SMILES): Fc1ncc(Cl)c(-n2ccc3ncccc32)n1
InChIKey: BNRGJDDDUYMQMC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 70 mins in presence of 250 uM by ADP-Glo kinase assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 248.65, ALogP 2.61, HBA 4, HBD 0, PSA 43.6, QED 0.62
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(Cl)c2)ccn1
InChIKey: DPKIBVXNSRPEDN-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 361.87, ALogP 4.11, HBA 4, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(F)ccc1F
InChIKey: RZXHOVMOLRFUCA-UHFFFAOYSA-N
Target: Anoctamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQ90
Assay: Inhibition of human ANO2 expressed in HEK293 cells incubated for 5 mins by whole cell patch clamp electrophysiology
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 393.8, ALogP 5.3, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QAKIFANVEMXIBS-IRGFDVRSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by competitive radioligand receptor binding assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1ccc(Cl)cc1N3
InChIKey: BJVIVLIXTGJACE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 127.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): C#Cc1nc(/C=C/CCCCCC(=O)NO)cs1
InChIKey: KAKCYHAHFMDCRW-SOFGYWHQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC6 expressed inSf9 insect cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 264.35, ALogP 2.59, HBA 4, HBD 2, PSA 62.22, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: GBADFIRMBLEICH-OQVGSLNPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3219.66
Compound (SMILES): O=C(O)C1C2CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cc(Cl)cc3c2N1CC1CC=CC31
InChIKey: WJEJCBPKPWKMSC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) assessed as inhibition constant
Measurement: Ki >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.43, ALogP 6.07, HBA 5, HBD 1, PSA 83.68, QED 0.23
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CCC(O)CC4)cn3)c21
InChIKey: CSKWMCUZWIEQHE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2 & JAK2 Caliper Assay: The caliper machine employs an off chip mobility shift assay to detect phosphorylated peptide substrates from kinase assays, using microfluidics technology. The assays are carried out at ATP concentration equivalent to the ATP Km, and at 1 mM ATP. Compounds are serially diluted in DMSO then further diluted in assay buffer (25 mM HEPES, pH 7.5, 0.01% Brij-35, 0.01% Triton, 0.5 mM EGTA). 5 ul of diluted compound was added into wells first, then 10 ul of enzyme mix was added into wells, followed by 10 uL of substrate mix (peptide and ATP in 10 mM MgCl2) to start reaction. Reaction was incubated at 28° C. for 25 min and then added 25 ul stop buffer (100 mM HEPES, 0.015% Brij-35, 50 mM EDTA), followed by reading with Caliper. JAK2 at 1 nM final concentration and TYK2 at 9.75 nM are from Carna, and substrates used are ATP at 20 and 16 uM, respectively. JAK2 assay uses peptide 22 and TYK2 uses peptide 30 (Caliper), each at 3 uM.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 437.45, ALogP 3.37, HBA 6, HBD 3, PSA 90.38, QED 0.58
Compound (SMILES): Nc1nc(N)nc(NCCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: LKJCFVNDNPLBSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 17350 nM (pChEMBL 4.760000228881836)
Descriptors: MW 342.45, ALogP 1.05, HBA 8, HBD 3, PSA 109.22, QED 0.64
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: NRKNVLOSELMEIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 316.6 nM (pChEMBL 6.5)
Descriptors: MW 388.4, ALogP 0.96, HBA 6, HBD 1, PSA 123.84, QED 0.6
Compound (SMILES): CN(CCCNC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: YJHCPONPWOJWKR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3433 nM (pChEMBL 5.460000038146973)
Descriptors: MW 332.45, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QMXZNOBQSXIKAD-DKIMLUQUSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at N-terminal His-tagged cIAP1-BIR3 domain (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 431.54, ALogP -0.32, HBA 5, HBD 4, PSA 147.62, QED 0.42
Compound (SMILES): CCCCN(CCc1c[nH]c2c(O)cccc12)CCC1CCCCCC1
InChIKey: OCHGFFIEJDIPAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to human recombinant BChE in enzyme-substrate-inhibitor complex
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 356.55, ALogP 5.88, HBA 2, HBD 2, PSA 39.26, QED 0.55
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccccc4N)s3)cccc2s1
InChIKey: UQZFCZAYARDQIK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of NanoLuc-fused human DYRK1A expressed in HEK293 cells using Nano-Glo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.52, ALogP 4.24, HBA 5, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Clc1ccc2[nH]c3c(c2c1)CCNC3c1cccs1
InChIKey: XSMTYWOSTUNGOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 288.8, ALogP 4.12, HBA 2, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): CCCCN(CCc1c[nH]c2c(OC(=O)C(C)C)cccc12)CCC1CCCCCC1
InChIKey: QUOFUFOKIMRNON-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to human recombinant BChE in enzyme-inhibitor complex
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 426.65, ALogP 6.73, HBA 3, HBD 1, PSA 45.33, QED 0.25
Compound (SMILES): Cl.NC/C(=C/F)[C@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-RSJNHROISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ncsc12
InChIKey: UDCSAFOSROJLQM-MRVPVSSYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.43, ALogP 3.45, HBA 7, HBD 2, PSA 70.93, QED 0.51
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)cc1)c1ccc2c(c1)OCO2
InChIKey: IPAXQJYDJZNAFF-UHFFFAOYSA-N
Target: P2X purinoceptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93086
Assay: Antagonist activity against human P2X5R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 27560 nM (pChEMBL 4.559999942779541)
Descriptors: MW 316.34, ALogP 2.25, HBA 5, HBD 3, PSA 79.82, QED 0.58
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(OC)c(OC)c4)nc4ccccc34)ccc21
InChIKey: WIOLBSANTGEQEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 35760 nM (pChEMBL 4.449999809265137)
Descriptors: MW 530.61, ALogP 4.79, HBA 7, HBD 2, PSA 125.54, QED 0.31
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C2CC(=O)c3c(OC(=O)N(C)CC)cc(OC(=O)N(C)CC)cc3O2)cc1
InChIKey: IIGQDHXPZZVVIP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 527.57, ALogP 4.74, HBA 8, HBD 0, PSA 114.92, QED 0.51