lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIKey: DBIWGHBJXDMJBJ-MHJFOBGBSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 514.61, ALogP 4.1, HBA 8, HBD 2, PSA 86.64, QED 0.41
Compound (SMILES): COc1cc2nc(NC3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: ZFDITTSJGFSWMG-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 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.65, ALogP 4.23, HBA 8, HBD 2, PSA 74.78, QED 0.49
Compound (SMILES): O=C1CCCC[C@H]1[C@H](Nc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: TYYDEHXPYJDRRM-VQIMIIECSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: IC50 = 17.54 nM (pChEMBL 7.760000228881836)
Descriptors: MW 324.38, ALogP 4.51, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: FNCKMERGILGRME-ZVWUKZRXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H] N6-R-phenylisopropyladenosine from mouse A1A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 554.61, ALogP 1.62, HBA 10, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): CCOc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: FKWJZFVLAJSQLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Biological Assay: Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions performed in polypropylene 384-well plate. Each was a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Binding constants (Kds) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/[1+(KdHill Slope/DoseHill Slope)]
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 416.55, ALogP 2.66, HBA 9, HBD 2, PSA 101.8, QED 0.64
Compound (SMILES): C[C@H](CC[C@](C)(O)C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FEGRCLVMYKTTDC-FBIXSMBYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N(C)C)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: DDXOUGXVJORORH-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.54, ALogP 6.94, HBA 7, HBD 3, PSA 98.41, QED 0.18
Compound (SMILES): CN(C)CC(=O)N1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CC1
InChIKey: JRIKPOYKWFZULJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.59, ALogP 1.96, HBA 10, HBD 2, PSA 113.21, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)N[C@H](C)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2
InChIKey: KDPQFXRDUUVUMM-WPUOIDIFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1/2 (unknown origin)
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 563.62, ALogP 4.75, HBA 6, HBD 4, PSA 159.24, QED 0.22
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)c1ccno1)C2
InChIKey: UMFHAUNGEIGDID-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 434.43, ALogP 3.95, HBA 7, HBD 0, PSA 94.49, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(O[11CH3])nc(NCc3cccs3)n2)cc1
InChIKey: LCBPHWBIGQTLTF-BJUDXGSMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 375.48, ALogP 3.23, HBA 7, HBD 1, PSA 81.18, QED 0.71
Compound (SMILES): CON(C)C(=O)Oc1ccc(C2CC(=O)c3c(O)cc(OC(=O)N(C)OC)cc3O2)cc1
InChIKey: ODMAPYZVYSQENJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 446.41, ALogP 3.08, HBA 9, HBD 1, PSA 124.07, QED 0.69
Compound (SMILES): COc1ccc(CN(C)C2CCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)cc1
InChIKey: AALQUECXBILQKO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 599.75, ALogP 5.99, HBA 6, HBD 1, PSA 88.18, QED 0.24
Compound (SMILES): O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4cc5c(cc4[nH]3)OCO5)n(Cc3ccccc3)c12
InChIKey: DYALZIDUQZQWAO-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.46, ALogP 2.47, HBA 8, HBD 2, PSA 119.82, QED 0.42
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccnc(F)c2)CC1
InChIKey: RUKOUNPQLPXRHS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as inhibitory constant using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 478.52, ALogP 2.31, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): CC(C)c1ccc(C(=O)c2c(N)c(C(N)=O)c3ccccn23)cc1
InChIKey: UDJNKZROMRFXAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknG (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI73
Assay: Binding affinity to full length Mycobacterium tuberculosis protein kinase G expressed in Escherichia coli BL21 assessed as dissociation constant at 25 degreeC by isothermal titration calorimetry
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.38, ALogP 2.97, HBA 4, HBD 2, PSA 90.59, QED 0.72
Compound (SMILES): O=C(c1ccc([18F])cc1)N(Cc1ccccc1)C1CCCCC1
InChIKey: WVNMMNCGRUJQPK-GJQNQZCXSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human melatonin MT1 assessed as inhibition constant
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 311.4, ALogP 4.8, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Cn1ncc(-c2cc(Cl)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIKey: QRSLYNZZAYJMFT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.92, ALogP 4.19, HBA 7, HBD 2, PSA 113.38, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: XXBWDTDSMDBAQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) incubated for 35 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 121.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 868.87, ALogP 5.45, HBA 13, HBD 5, PSA 207.3, QED 0.06
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)ccc12)C1CC1
InChIKey: SAYPRYYFORNPCK-YWZLYKJASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 199.86 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.4, ALogP 4.02, HBA 7, HBD 4, PSA 129.62, QED 0.3
Compound (SMILES): COc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIKey: FLKSJWPFLMPHCZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 420.49, ALogP 3.77, HBA 5, HBD 2, PSA 110.96, QED 0.51
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)C(O)C(O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: XZINBWWCZGRBRS-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1179.08
Compound (SMILES): OC(c1ccc([Si](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: WKXKAKRVCIDNQA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity against human LXRbeta expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRbeta incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 544.61
Compound (SMILES): Cc1ccc2c(c1)nc([C@H]1C[C@H](n3ccnc3CN)CN1C(=O)c1cnc3[nH]ccc3c1)n2Cc1ccc(Cl)cc1
InChIKey: DAQWYPCUWSCNSW-RPLLCQBOSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in HEK293 cells measured after 20 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 565.08, ALogP 5.41, HBA 7, HBD 2, PSA 110.65, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc(Cl)cc4Cl)s3)cc2)CC1
InChIKey: LDYJFQFMUDGPPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.41, ALogP 4.76, HBA 7, HBD 2, PSA 74.49, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(OC)cc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: KQHLAONZLYYNLX-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.37, ALogP 6.28, HBA 6, HBD 3, PSA 101.16, QED 0.25
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCN(C)CC4)cc3)NC2=O)ccc1O
InChIKey: HRVRSEHLJQHGFO-AQTBWJFISA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.47, ALogP 2.09, HBA 7, HBD 3, PSA 89.43, QED 0.67
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCc3ccsc3)ccc12
InChIKey: RFKWWUGSOVDNFF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.3, ALogP 1.86, HBA 4, HBD 2, PSA 74.95, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1)C2(C)C)C(C)(C)C
InChIKey: NJPUBJFSKWSUAL-LQCCLCBXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.81, ALogP 1.88, HBA 6, HBD 5, PSA 165.81, QED 0.25
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: NTRTUSHHLLPBQN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 624.66, ALogP 6.29, HBA 8, HBD 2, PSA 120, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@H]1CCCO1
InChIKey: AXRZDEGVEPTORD-KGLIPLIRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 303.12
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(-c2ccccc2)n1
InChIKey: WKGXHJXCBVCTDK-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 277.33, ALogP 3.05, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NC(=O)c2cccs2)c1
InChIKey: XFMCRBJMFJZSTH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 31340 nM (pChEMBL 4.5)
Descriptors: MW 336.42, ALogP 3.93, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)CCCCCCCCC(=O)NO)ccc1Cl
InChIKey: RJFPFHKFYMNRQP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 (379 to 382 residues) using RHKKAc-AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452, ALogP 4.24, HBA 5, HBD 3, PSA 90.9, QED 0.15
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(N(C)C)ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: WHSAAHBYBUISFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 478.64, ALogP 4.77, HBA 7, HBD 1, PSA 70.83, QED 0.36
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(N)c3)c2n1
InChIKey: IBJVWVMAZRVJBI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Induction of AKT2 degradation in human NCI-H1975 cells assessed as reduction in AKT2 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 817.14, ALogP 9.17, HBA 10, HBD 3, PSA 130.64, QED 0.06
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@]2(C)c1ccccc1
InChIKey: HSFYCTPGOPYGHQ-LJQANCHMSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Caliper Assay: A solution of 4× inhibitor (5 μL), 4× substrate/ATP-Metal solution (5 μL), and 2× Kinase solution (10 μL) was prepared with assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM DTT, pH 7.5) and mixed/incubated in 384 well plates for 1 or 5 hours depending on the kinase being examined, at room temperature. A solution of termination buffer (QuickScout Screening assist MSA; Carna Biosciences) (60 μL) was added to each well. The entire reaction mixture was then applied to a LabChip3000 system (Caliper Life Science) and the product and substrate peptide peaks were separated and quantified. Evaluation of kinase activity was then determined based on ratio of calculated peak heights of product (P) and substrate (S) peptides (P/(P+S)).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 375.39, ALogP 4.8, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: GHLSNPLVYIWBNS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel transfected in CHO cells by automated patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 434.46, ALogP 5.01, HBA 8, HBD 2, PSA 129.87, QED 0.43
Compound (SMILES): CC#CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1C[C@H]2C[C@@H]1CO2
InChIKey: VDIDNMGZRIMBKL-WOJBJXKFSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 663.56, ALogP 6.02, HBA 9, HBD 1, PSA 104.15, QED 0.23
Compound (SMILES): COc1ccccc1CC(=O)N(C)C1CCCc2ccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)cc21
InChIKey: BYBSSFQICDINMK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 641.79, ALogP 5.95, HBA 6, HBD 1, PSA 105.25, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)nc1N1CCN(CC)CC1
InChIKey: XFKCGDGYNRZJRQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 667.59, ALogP 5.74, HBA 10, HBD 1, PSA 111.05, QED 0.21
Compound (SMILES): C[C@H](N)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: BHKKSKOHRFHHIN-QMMMGPOBSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO in human HL-60 cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.83, ALogP 3.11, HBA 4, HBD 3, PSA 79.6, QED 0.64
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)C3CC3)c3ccccc23)n1
InChIKey: FNVICIAEHMPIRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 222.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 636.22, ALogP 5.06, HBA 10, HBD 1, PSA 95.83, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2C)[C@H]1NC(C)=O
InChIKey: GNECDPRSSICWGT-JBRSBNLGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Influenza A virus A/California/04/2009 (H1N1) Neuraminidase H274Y mutant using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 470.64, ALogP 4.67, HBA 5, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): C[C@H]1C[C@@H](n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CCN1C
InChIKey: KRRNWAQIPCYHMU-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.54, ALogP 2.89, HBA 9, HBD 2, PSA 92.9, QED 0.65
Compound (SMILES): Fc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1F
InChIKey: BTUHWQKBTYQZAJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 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 = 159.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.86, ALogP 6.02, HBA 6, HBD 2, PSA 62.73, QED 0.42
Compound (SMILES): CNc1nc(Oc2ccccc2)cc(-c2ccccn2)n1
InChIKey: JKPSGOIHHALKDG-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Positive allosteric activity at human GPR39 receptor expressed in CHO cells assessed as increase in zn2+ induced ca2+ flux
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 278.31, ALogP 3.37, HBA 5, HBD 1, PSA 59.93, QED 0.79
Compound (SMILES): NC(=O)C1CCCN1C(=O)Cc1ccc(N(CCCO)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: GGQMXOYQALOJNY-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 479.55, ALogP -0.01, HBA 10, HBD 4, PSA 190.47, QED 0.32
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCCO1)C2
InChIKey: JQPBMFRJWHTYAJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.48, ALogP 2.75, HBA 7, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCC(=O)NO)n3)c2n1
InChIKey: DEKCUYWHVMRDNV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 419.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.43, ALogP 2.17, HBA 10, HBD 3, PSA 154.21, QED 0.21
Compound (SMILES): Nc1c(F)c(NCc2ncc(C(F)(F)F)cc2F)c(F)c(F)c1NC(=O)OC1CC1
InChIKey: WTJDJRDSKNQFBM-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at Kv7.2/3 (unknown origin) expressed in CHO cells co-expressing GFP
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.3, ALogP 4.56, HBA 5, HBD 3, PSA 89.27, QED 0.36
Compound (SMILES): O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c2nc[nH]c12
InChIKey: GMNQNGTVFNOHLD-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 276.3, ALogP 1.97, HBA 4, HBD 2, PSA 66.47, QED 0.7
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: ZZWQREKFRLSPQU-KRWDZBQOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 V555L mutant using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 418.46, ALogP 2.32, HBA 8, HBD 1, PSA 95.57, QED 0.53
Compound (SMILES): CCCC1=C(CCC(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: AFPIKPIXJYHWHZ-JALBNXGMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD (T225 to T462 residues) expressed in HEK293 cells incubated for 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 356.55, ALogP 7.16, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): N#Cc1cccc(F)c1-c1cc(Nc2ccc(N3CCOCC3)cn2)c2c(n1)CNC2=O
InChIKey: FGHSNGORAXNFMW-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 430.44, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.66
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](OS(C)(=O)=O)C2(C)C
InChIKey: LVABPCJUJBYVID-AWEZNQCLSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.44, ALogP 3.2, HBA 6, HBD 0, PSA 90.65, QED 0.58
Compound (SMILES): CNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DOWFKLSBHHHHTF-YWEYNIOJSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 245.24, ALogP 0.46, HBA 5, HBD 2, PSA 71.95, QED 0.71
Compound (SMILES): COC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C(C)C)cc1
InChIKey: CZWYKUJDHGUYSL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.62, ALogP 4.42, HBA 8, HBD 1, PSA 103.18, QED 0.52
Compound (SMILES): CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: WSNBDRIOXKWWCY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) by fluorescence based method
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.51, ALogP 3.44, HBA 6, HBD 0, PSA 110.06, QED 0.47
Compound (SMILES): CCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RTGAFPCFDZVZGB-LUIGENPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOP in human SH-SY5Y cells assessed as forskolin stimulated cAMP accumulation incubated for 30 mins by Biotrak-EIA kit method
Measurement: EC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 779.98, ALogP 3.91, HBA 7, HBD 7, PSA 212.74, QED 0.06
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2cc(Br)cc3[nH]ncc23)c1
InChIKey: QHZMXHGDYWKVFD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.17, ALogP 3.85, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: NAGUEUKJCZDABQ-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 559.68, ALogP 5.72, HBA 5, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1cn(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccnnc6)CC[C@]5(C)[C@H]4CC[C@]23C)cn1
InChIKey: AGGLDJAEDVCHGN-YPZLOKHQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor transcriptional activity in human HEK293 cells measured after 24 hrs by Steady-Glo reagent based assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 457.62, ALogP 5.19, HBA 5, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): FC1(F)CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)CC1
InChIKey: PKKVQHSSLZVNAS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.88, ALogP 6.13, HBA 3, HBD 0, PSA 21.06, QED 0.4
Compound (SMILES): Oc1c(C(Nc2ccccc2)c2ccccn2)ccc2cccnc12
InChIKey: ZFGVIHXNMJUQJB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Binding affinity to DENV2 NS2B/NS3 protease assessed as inhibition constant
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.39, ALogP 4.54, HBA 4, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): COc1ccc(-c2noc(-c3cc(Cl)ccc3-n3cncn3)n2)c(F)c1OC
InChIKey: XRSYJGAHTJBKIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 401.79, ALogP 3.79, HBA 8, HBD 0, PSA 88.09, QED 0.5
Compound (SMILES): Fc1cccc(F)c1CC1(Cn2cncn2)COC(c2ccc(-c3ccsc3)cc2)=N1
InChIKey: PGLGNKLQRKIVSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using as diclofenac substrate incubated for 10 min followed by NADPH addition for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 436.49, ALogP 4.74, HBA 6, HBD 0, PSA 52.3, QED 0.44
Compound (SMILES): COc1cccc(C2(C(=O)Nc3ccn(-c4cncc(F)c4)n3)CC2)c1
InChIKey: ONUIADLQEUOOQW-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.37, ALogP 3.09, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)cc4)CC3)cc2[nH]c1=O
InChIKey: XUKIDVZIRKKXTQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 404.51, ALogP 2.77, HBA 4, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): CCNC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: BVFHXQWPLYDZTA-HLSTZTJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of Wistar rat brain membrane DOP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1373.58
Compound (SMILES): CC1(C)COc2ccc(F)cc2C1O
InChIKey: VLGGCSRMMDVMPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.22, ALogP 2.28, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CCC3)nc3ccccc32)cc1
InChIKey: IHMYBFUXOZYGAN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 559.73, ALogP 7.19, HBA 6, HBD 1, PSA 90.29, QED 0.2
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccc(F)cc3F)cc2)S1
InChIKey: MKNSRMBCTPCUPP-WYMPLXKRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 519.53, ALogP 5.05, HBA 6, HBD 1, PSA 88.07, QED 0.46
Compound (SMILES): C[C@@H](C=O)C1=C(O)C(=O)c2c(ccc3c2CCCC3(C)C)C1=O
InChIKey: FLGGWSDXSNZCTM-JTQLQIEISA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.33, HBA 4, HBD 1, PSA 71.44, QED 0.85
Compound (SMILES): C=C1[C@@H](OC(C)=O)CC[C@]23C=C(C=O)[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C)CC[C@@]13C
InChIKey: MTEZNZYVGRHERZ-HAZSLVOZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated mouse J774A.1 cells assessed as decrease in IL-1beta level pretreated for 0.5 hrs followed by stimulation with nigericin for 1 hr by ELISA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.5, ALogP 4.16, HBA 5, HBD 0, PSA 69.67, QED 0.41
Compound (SMILES): CC(C)CN1CCN(Cc2ccc(-c3ccnc(Nc4cnn(CCO)c4)n3)cc2C(F)(F)F)C(=O)C1
InChIKey: JQKSZVSTSRQELU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of pBTK in human whole blood
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 517.56, ALogP 3.4, HBA 8, HBD 2, PSA 99.41, QED 0.45
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)CCS(C)(=O)=O)C2
InChIKey: DVVPHPORYSWGRG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 473.53, ALogP 3.08, HBA 7, HBD 0, PSA 102.6, QED 0.52
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XATIGWXDOZQAKL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 327.46, ALogP 1.25, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(F)F)CC4)cc23)ccc1=O
InChIKey: ROGIRJZRHAGBLY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.47, ALogP 4.42, HBA 4, HBD 1, PSA 53.92, QED 0.69
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(I)cc2)c1
InChIKey: WVCVMKBNQDIONB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 541.43, ALogP 5.32, HBA 3, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): FC(F)(F)c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: DEDOGMWTTGSNIB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 478.52, ALogP 5.51, HBA 4, HBD 2, PSA 75.18, QED 0.29
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)c(Br)c2)CC1
InChIKey: METOVENWIXBOJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 533.36, ALogP 4.73, HBA 4, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): Cc1cc(N2CCN(C)CC2)cnc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: WTDHONKZUZNMOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): Cn1cc(-c2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
InChIKey: HKTXOTNIEKLWFM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF
Measurement: IC50 = 295.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 727.78, ALogP 3.49, HBA 9, HBD 5, PSA 191.57, QED 0.1
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CNCCO)cc1
InChIKey: MAEGWEJGOPMFAP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to human USP7 (208 to 560 residues) by SPR method
Measurement: Kd = 119.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 603.12, ALogP 3.82, HBA 10, HBD 3, PSA 121.58, QED 0.21
Compound (SMILES): Cl.O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2ccccc2/C1=N\OCC(=O)N1CCNCC1
InChIKey: ORCTZCRRKNIFON-YEUVAOSHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 487.44, ALogP 2.53, HBA 7, HBD 3, PSA 104.29, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: OJNUHGQZODESIZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.49, ALogP 4.05, HBA 4, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): N#Cc1c(F)cccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: SPWRKJFGPBEJKX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): Cl.N#Cc1cc(C(CO)NC2CCCC2)cc(Br)c1N
InChIKey: MPSSCERDLZFLJO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.22, ALogP 2.47, HBA 4, HBD 3, PSA 82.07, QED 0.74
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccncc3)ccc21
InChIKey: CWSHQUMWYZRXAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.4, ALogP 1.96, HBA 5, HBD 2, PSA 107.08, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2cc3c4c(nccc4c2)-c2ccccc2C3=O)CC1
InChIKey: JLMWOMKRUCODBI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 507.63, ALogP 5.83, HBA 6, HBD 0, PSA 54.9, QED 0.23