lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)c(F)c2)CC1
InChIKey: XLMFYLPQZAFJLS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 377.34, ALogP 3.59, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccc(C(C)(C)C)cc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: BQMAPYJJMKEJJS-MFVNDEGASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.693 nM (pChEMBL 9.15999984741211)
Descriptors: MW 877.06, ALogP 7.97, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): O=S(=O)(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)C(F)F
InChIKey: JMDJVTKHPSFJBK-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 475.44, ALogP 3.8, HBA 6, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1-n1cc(-c2cnc3cccnn23)cn1
InChIKey: VITWTRRNFRBXSR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR (unknown origin)/recombinant human N-terminal His-tagged ABL1 (27 to end residues) expressed in baculovirus infected Sf9 cells using ABLtide as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 108.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.57, ALogP 3.97, HBA 8, HBD 1, PSA 89.58, QED 0.39
Compound (SMILES): COc1ncccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: CLWWYTKLOAPLPL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 4.05, HBA 7, HBD 1, PSA 95.7, QED 0.5
Compound (SMILES): Br.CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(Cl)cc1
InChIKey: XOAKYMMRQHNXNZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 325.8, ALogP 1.72, HBA 7, HBD 2, PSA 98.46, QED 0.78
Compound (SMILES): Cl.N[C@H]1CC[C@H](Nc2c(NCC3CCOCC3)cnc3ccc(-c4c[nH]c5ncc(C(=O)NCc6cccnc6)cc45)cc23)CC1
InChIKey: FHUVRSYVNUWBJU-VZUNXAKGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 604.76, ALogP 5.62, HBA 8, HBD 5, PSA 142.87, QED 0.15
Compound (SMILES): O=C(SCCc1cccc(O)c1)SCc1ccccc1
InChIKey: IXMZTDKTCCMJQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 304.44, ALogP 4.72, HBA 4, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: XAEXVBQKPYJEDY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 406.71, ALogP 4.84, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): Cc1c(-c2ccccc2)oc(=O)n1C(=O)NCCCCc1ccccc1
InChIKey: AZCGXSLRYPWUNG-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 350.42, ALogP 4, HBA 4, HBD 1, PSA 64.24, QED 0.68
Compound (SMILES): COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: QPDCXRYGMHLPCF-FNAHDJPLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 515.49, ALogP 3.94, HBA 7, HBD 3, PSA 106.63, QED 0.46
Compound (SMILES): Cc1cc(SC[C@@H]2[C@@H](O)[C@H]3[C@H](C(=O)O)[C@H]3[C@]2(N)C(=O)O)ccc1F.Cl
InChIKey: JTKJTEJHFQQLKS-HSACNDHRSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human recombinant mGlu2 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 355.39, ALogP 0.95, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)CSCC(=O)N1
InChIKey: YXSGLQPERVGJMQ-JIUUMCGRSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 3006.6
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: FQHFSRHRIAXUPP-WYMPLXKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 488, ALogP 3.84, HBA 9, HBD 2, PSA 128.15, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIKey: XRPROGLAYMHNAO-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.46, ALogP 3.33, HBA 6, HBD 3, PSA 117.07, QED 0.35
Compound (SMILES): COc1ccc(Cn2c(CCN3CCOCC3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccccc2)cc1
InChIKey: LFQNOOUXGCTEKD-QGPARTDRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 672.79, ALogP 3.81, HBA 9, HBD 3, PSA 150.19, QED 0.12
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCC(=O)O)[C@@H](O)[C@H]1O
InChIKey: NXYASUPQOLTZJX-QQRWZLOUSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.56, ALogP -0.39, HBA 13, HBD 5, PSA 229.08, QED 0.2
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: KGUGNCJQOQZVJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.38, ALogP 4.18, HBA 5, HBD 3, PSA 98.83, QED 0.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@H](N)Cc4ccccc4)n3)cc12
InChIKey: VUPZOJFTOUSWQP-QGZVFWFLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.43, ALogP 3.28, HBA 5, HBD 2, PSA 89.71, QED 0.55
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)c1
InChIKey: FUNRSCQXPFDWFX-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 522.63, ALogP 6.67, HBA 5, HBD 2, PSA 76.66, QED 0.23
Compound (SMILES): CCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OC
InChIKey: ANCAHHAAUGCRLS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 508.55, ALogP 6.89, HBA 7, HBD 2, PSA 107.74, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N(C)Cc2ccccc2)c1=O
InChIKey: IGJFQLRSQFGONM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.47, ALogP 3.07, HBA 5, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: BZDXQBNBTOUHQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 187.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 388.49, ALogP 0.77, HBA 5, HBD 2, PSA 95.74, QED 0.76
Compound (SMILES): C#CC(=O)Nc1ccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)cc1
InChIKey: SGNAPDRETJEGRA-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 475.51, ALogP 3.47, HBA 6, HBD 2, PSA 108.28, QED 0.39
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4cnn(C(C)=O)c4)c3)cc21
InChIKey: UDYMKDKGVXIQNJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 286.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.47, ALogP 3.55, HBA 5, HBD 2, PSA 96.33, QED 0.68
Compound (SMILES): C/C=C/CNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: GCJATRDSAOVMFV-NSCUHMNNSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 323.4, ALogP 2.43, HBA 3, HBD 3, PSA 70.23, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YTVCUSYFBNSHSI-HFNQZEBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1205.43
Compound (SMILES): Cc1cc2c(C3=CCCCC3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: SHAXDHHYFHRXLI-DHIUTWEWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.63, ALogP 4.03, HBA 5, HBD 4, PSA 98.91, QED 0.54
Compound (SMILES): CCCCN(c1nc2c(COC)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: JYCSJCUKGHEGML-LJQANCHMSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 482.59, ALogP 6.19, HBA 7, HBD 1, PSA 92.96, QED 0.25
Compound (SMILES): Cc1cccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nn4cccc34)cc2)n1
InChIKey: GQURUJDVOWEJGX-ZEQKJWHPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of recombinant human muscarinic M1 receptor co-expressing pCRE-Luc reporter gene in CHO cells assessed as stimulation of luciferase activity in presence of acetylcholine substrate measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 440.55, ALogP 4.33, HBA 5, HBD 2, PSA 79.52, QED 0.48
Compound (SMILES): C#CCNC1CCc2c(OCCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cccc21
InChIKey: ZYAFXEVOOPCAME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 553.15, ALogP 6.14, HBA 5, HBD 1, PSA 32.67, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CN[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)CC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIKey: NSNVZAKIELTZTL-UDUYBXLASA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 2330.21
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3cnccn3)CC2)cc1
InChIKey: ATGGHACHMARXLW-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 420.51, ALogP 2.71, HBA 7, HBD 1, PSA 70.95, QED 0.6
Compound (SMILES): O=C(Nc1cccnn1)N1CC(C/C=C/c2cncc(Oc3ccc(C(F)(F)F)cn3)n2)C1
InChIKey: WBFGOFIEIRLCBO-DAFODLJHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.42, ALogP 4.04, HBA 7, HBD 1, PSA 106.02, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1
InChIKey: WOSCFDBVQAKFEG-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.55, ALogP 4.12, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3ccc4ncc([N+](=O)[O-])c(N5CCC[C@H](N)C5)c4c3)c2c1.Cl
InChIKey: HZLFXUUVVAHBBX-RSAXXLAASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 445.48, ALogP 2.97, HBA 7, HBD 3, PSA 143.07, QED 0.32
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: CMPNQABZGKQAOL-XNIJJKJLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 477.84, ALogP 0.85, HBA 10, HBD 5, PSA 172.08, QED 0.27
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(F)cc1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: PFNDLHUUVRPUCP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 498.96, ALogP 6.47, HBA 5, HBD 2, PSA 92.47, QED 0.24
Compound (SMILES): Cc1c(S(=O)(=O)N[C@@H]2CCN(CCCc3noc4ccccc34)C2)sc2ccc(Cl)cc12
InChIKey: WVWFPNBJDFSYGW-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 490.05, ALogP 4.99, HBA 6, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): COc1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1
InChIKey: RSBYAWQEIFUNLD-FLFQWRMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate by fluorescence method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 495.47, ALogP 3.07, HBA 9, HBD 2, PSA 163.8, QED 0.29
Compound (SMILES): O=C(COc1ccc(Oc2ccccc2)cc1)Cn1ncc2cc([N+](=O)[O-])ccc21
InChIKey: KECBIBUMMZMARA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.39, ALogP 4.38, HBA 7, HBD 0, PSA 96.49, QED 0.32
Compound (SMILES): O=C(CNCc1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: NINJPMMTMWOQAN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 373.48, ALogP 4.69, HBA 4, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): CC(=O)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: PJQRXWUFVFFUPL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 260.24, ALogP 3.27, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CNC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1
InChIKey: NFDSSHSMSUYGFI-IZDCNSEISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 503.65, ALogP 2.83, HBA 6, HBD 3, PSA 97.8, QED 0.58
Compound (SMILES): Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2O)n1
InChIKey: XLTSJOKHMKDMMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 368.78, ALogP 2.74, HBA 7, HBD 2, PSA 97.34, QED 0.58
Compound (SMILES): N[C@H]1CCN(c2ccnc3ccc(-c4c[nH]c5ncccc45)cc23)C1
InChIKey: NPTLBDQERMYULM-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 329.41, ALogP 3.32, HBA 4, HBD 2, PSA 70.83, QED 0.59
Compound (SMILES): CCS(=N)(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: KYIWYVONZDUDJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 199.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 546.4, ALogP 7.31, HBA 4, HBD 3, PSA 91.28, QED 0.29
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)N4CCCC4)c3F)cccc12
InChIKey: SKKINZODGXHKJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.91, ALogP 3.01, HBA 6, HBD 3, PSA 130.31, QED 0.53
Compound (SMILES): Cc1cc2c(Nc3ccccc3S(=O)(=O)C(C)C)nc(Nc3cc(C)c(C4CCNCC4)cc3OC(C)C)nc2[nH]1
InChIKey: YIKLJNVLVVFHAW-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 576.77, ALogP 6.5, HBA 8, HBD 4, PSA 121.03, QED 0.18
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)C4CCNCC4)cc3)nc12
InChIKey: LBGLUQINWPUOOC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.58, ALogP 5.05, HBA 7, HBD 3, PSA 88.17, QED 0.37
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIKey: WOBSDZMBTZNKEO-JFHPUIQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 5 hrs by One-Glo luciferase assay
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 636.84, ALogP 1.55, HBA 7, HBD 5, PSA 154.89, QED 0.15
Compound (SMILES): C#CCNC1CCc2c(OCCCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)cccc21
InChIKey: SWTXSNLJALLUBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 596.8, ALogP 5.46, HBA 7, HBD 1, PSA 66.81, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: WMIDQUGCBKLXMT-RMOQECOJSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with rat CaV2.2 channel assessed as reduction in CaV2.2-mediated peak-current amplitude in response to the depolarizing pulse by whole cell patch clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1894.23
Compound (SMILES): CN(C)c1ccc(Nc2cc(-c3ccccc3)cc3c2c(=O)[nH]c2ccccc23)cc1
InChIKey: BMCMPSMSBPGVKY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 405.5, ALogP 6.16, HBA 3, HBD 2, PSA 48.13, QED 0.35
Compound (SMILES): Cc1ccc(-c2n[nH]c(=O)o2)cc1C(F)(F)F
InChIKey: URMPSJXYQOACKS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 244.17, ALogP 2.36, HBA 3, HBD 1, PSA 58.89, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@@H](OCc3ccc(Br)cc3)c3[nH]c4ccccc4c3CCN(C#N)C[C@@H]2CC[C@@H]1O
InChIKey: PORCWYGYBFXAHK-JWRODKNGSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Antagonist activity at human FSHR expressed in CHO-K1 cells by PathHunter beta-arrestin assay
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 566.5, ALogP 5.09, HBA 6, HBD 2, PSA 98.58, QED 0.34
Compound (SMILES): COc1ccc2cnnc(CCNC(=O)C3CC3)c2c1
InChIKey: JDWBNGMESBOMNB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 271.32, ALogP 1.71, HBA 4, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): CCCCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIKey: LTUYBUXHDFJLMT-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 397.52, ALogP 2.52, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): COCCOc1cnn2ncc(-c3ccnc4[nH]ccc34)c2c1
InChIKey: XIQDZYPJMAGASL-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 2.3, HBA 6, HBD 1, PSA 77.33, QED 0.57
Compound (SMILES): [2H]C([2H])([2H])OCC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN([C@]7(C)COC[C@@H]7O)CC6)cc54)cn3)(C1)C2
InChIKey: MTNAAPJIZOJMQB-UJOVPGNRSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.04, ALogP 2.67, HBA 9, HBD 1, PSA 80.81, QED 0.54
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCS(=O)(=O)CC2)nc(N2CCC[C@@H](c3ccccc3)C2)n1
InChIKey: WWWHQVFZXCBOTC-HXUWFJFHSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 469.61, ALogP 2.24, HBA 7, HBD 1, PSA 95.5, QED 0.69
Compound (SMILES): COc1ccc(CCSC(=O)SCc2ccc(Cl)cc2Cl)cc1
InChIKey: SLQQTEJJLRZQBF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 387.35, ALogP 6.33, HBA 4, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3c2)c1
InChIKey: GJPOIPQWLYJRHG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.57, ALogP 6.21, HBA 5, HBD 3, PSA 112.24, QED 0.26
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)Nc1cc2c(C)noc2cc1C
InChIKey: LHEGOYPGDCZVFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 360.39, ALogP 3.03, HBA 6, HBD 1, PSA 98.5, QED 0.72
Compound (SMILES): O=c1cc(CCCc2cccc(C(F)(F)F)c2)oc2cccc(O)c12
InChIKey: HQPBWIOELMTRIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 348.32, ALogP 4.69, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIKey: SBRJLPKKZHHGCO-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.92, ALogP 5.13, HBA 6, HBD 1, PSA 72.86, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]c(=O)ccc23)n(-c2cccc(Cl)c2)n1
InChIKey: FYJPBVRIDRGDAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 449.94, ALogP 4.99, HBA 4, HBD 3, PSA 91.81, QED 0.41
Compound (SMILES): CC1(C)Nc2cc(Cl)ccc2-n2c(C3CCN(c4ccccn4)CC3)nnc21
InChIKey: SFNLASCIWOJWBT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.91, ALogP 4.36, HBA 6, HBD 1, PSA 58.87, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3c2CSCC3)c1
InChIKey: MXQIWUCOUMEFAW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.52, ALogP 4.93, HBA 7, HBD 2, PSA 85.37, QED 0.51
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc(N)c(Br)c2)CC1
InChIKey: LGPOBVLZHCYRKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]+/-DOI from human recombinant 5-HT2C receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 573.94, ALogP 3.93, HBA 7, HBD 3, PSA 127.75, QED 0.29
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(N[C@H]4CCNC[C@@H]4F)n3)ccc2cn1)C1CC1
InChIKey: MUBJROZPDFWDIB-ROUUACIJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.47, ALogP 3.15, HBA 6, HBD 3, PSA 91.83, QED 0.6
Compound (SMILES): CCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: MYZPWIZNMXROSO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 477.5, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): OC1(C(F)(F)F)CCN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CC(F)(F)C4)ccn3)ccn2)CC1
InChIKey: KISIXYFILRCUDO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 550.53, ALogP 5.95, HBA 8, HBD 2, PSA 88.33, QED 0.35
Compound (SMILES): N#Cc1ccc(N2C(=O)C3(CCCOC3)N(c3ccc4c(c3)COC4=O)C2=S)cc1C(F)(F)F
InChIKey: TVOANSXVYOFMAO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 140.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 487.46, ALogP 3.93, HBA 6, HBD 0, PSA 82.87, QED 0.47
Compound (SMILES): COc1ccc(CN[C@H]2C[C@@H](C(=O)OCCc3ccc([N+](=O)[O-])cc3)N(Cc3ccccc3Cl)C2)cc1
InChIKey: HOWXFCDKOQOSKZ-HOFKKMOUSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]NPFF from human NPFFR1 expressed in CHO cell membranes incubated for 120 mins by scintillation/luminescence counting method
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 524.02, ALogP 4.78, HBA 7, HBD 1, PSA 93.94, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(F)cc3F)s2)cc1
InChIKey: ZYPBPRUPMVUKSS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.47, ALogP 5.58, HBA 5, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): C/C(C=O)=C\CCP(=O)(NCC(=O)OC(C)C)Oc1ccccc1
InChIKey: HCXOUDROHZKOSX-OVCLIPMQSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of Vgamma9Vdelta2 T cells proliferation incubated for 3 days by gamma delta TCR/PE-CD3+ antibody staining based FACS analysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 353.36, ALogP 3.34, HBA 5, HBD 1, PSA 81.7, QED 0.3
Compound (SMILES): CC(Sc1ccc2ccccc2c1)C(N)=O
InChIKey: OPQCJVDYMZUBMC-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 231.32, ALogP 2.81, HBA 2, HBD 1, PSA 43.09, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5cccc(Cl)c5)CC4)CC3)c2c1
InChIKey: OTZNNNBHHJBIEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.09, ALogP 3.36, HBA 5, HBD 1, PSA 72.12, QED 0.48
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1
InChIKey: OSRSPGCQYFZYGQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.63, ALogP 4.9, HBA 6, HBD 3, PSA 105.83, QED 0.3
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cc1)c1ccc2c(=O)[nH]ncc2c1
InChIKey: HBYZONVVJDIYGL-HSZRJFAPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 646.64, ALogP 5.66, HBA 5, HBD 1, PSA 103.44, QED 0.16
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)Nc1nc(NC2CC2)cc(Sc2c[nH]c3ccccc23)n1
InChIKey: GJDMVJMKLGEFBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 464.98, ALogP 6.29, HBA 5, HBD 4, PSA 94.73, QED 0.25
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc(C6CCCCC6=O)ccc54)ncn3)CC2)n1
InChIKey: PQKGSURDUWLIQB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 502.62, ALogP 4.95, HBA 9, HBD 0, PSA 97.48, QED 0.46
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCOC)cc1
InChIKey: NNOHSPGASWAZBG-YGJWIAMLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 440.58, ALogP 4.23, HBA 4, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): CCCCCn1cc(-c2cccc(F)c2)nc1N.Cl
InChIKey: JPECTEILWKKRIL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 247.32, ALogP 3.46, HBA 3, HBD 1, PSA 43.84, QED 0.82
Compound (SMILES): O=C(Nc1cccnc1)c1n[nH]c2ccc(-c3cncc(CN4CC(CO)(CO)C4)c3)cc12
InChIKey: IZRNLJNOSVICSR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.5, ALogP 2.06, HBA 7, HBD 4, PSA 127.26, QED 0.34
Compound (SMILES): O=C(CN1CCN(C(=O)c2cccc(F)c2)CC1)N1CCN(CCCc2c[nH]c3ccccc23)CC1
InChIKey: XQJSWNOLFZXYRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.61, ALogP 2.84, HBA 4, HBD 1, PSA 62.89, QED 0.55
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: JTXWMLGNYQSZPC-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Activation of human TREK2 by thallium flux mobilization assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 375.75, ALogP 4.9, HBA 3, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): Nc1cncc(-c2cc3c(-c4cc5c(-c6ccccc6F)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: DKOCPOGYVUZBLT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): O=C(c1cc(C(F)(F)F)[nH]n1)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: WDOIWYJMCMFHBH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 352.29, ALogP 3.25, HBA 2, HBD 2, PSA 64.78, QED 0.66
Compound (SMILES): Nc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: HYDBHZJGACZOGV-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 513.64, ALogP 6.31, HBA 6, HBD 3, PSA 93.45, QED 0.21
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCCCNc3nccs3)ccc12
InChIKey: IWLQXNWHORHUDM-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.51, ALogP 5.03, HBA 6, HBD 1, PSA 64.36, QED 0.33