lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: VEUJAZRDHNBJQE-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: In Vitro PI3K Alpha Binding Assay: N-terminally His-tagged PI3K alpha (Cat. No. PV4789; 0.49 mg/ml), Alexa Fluor® 647 labeled kinase Tracer 314 (Cat. No. PV6087), Biotin anti-His Tag antibody (Cat. No PV6089) and LanthaScreen® Eu-Streptavidin (Cat. No. PV5899) were purchased from Life Technologies. The 1× Kinase Buffer A consists of 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM EGTA, and 0.01% (v/v) Brij-35 (Sigma Cat. No. B4184-100ML).A 4-fold serial dilution of each compound to be tested was prepared in DMSO (master dilution) in a 96-well polystyrene plate (Falcon Cat. No. 353072, flat bottom) with the highest concentration at 1000 μM and the lowest at 0.004 μM. The master dilution series were diluted further 33.3-fold into Kinase Buffer A by transferring 5 μl of each concentration of diluted compound to 162 μl Kinase Buffer A in a new 96-well plate resulting to a 3-fold serially compound dilution. Based on a Tracer 314 titration experiment a working concentration of 20 nM was chosen. Therefore a 60 nM Tracer 314 solution in Kinase Buffer A was prepared resulting in a 3-fold concentrated solution. A 3-fold concentrated kinase/antibody solution at 15 nM kinase, 6 nM antibody and 6 nM Eu-Streptavidin was prepared in Kinase Buffer A. Five μl of each 3× serially diluted compound were dispensed in a 384-well plate in duplicate. Then to each well 5 μl of 3× kinase/antibody mixture was added followed by the addition of 5 μl 3× Tracer 314 solution. After 1 h incubation at rt, time-resolved FRET was measured with a Synergy 4 multi-mode microplate reader (Biotek Instruments) using the following settings: 100 μs delay before data collection, 200 μs time for data collection, 10 measurements per data point. Emission filter: 665 nm/8 nm with sensitivity set to 163 and 620 nm/10 nm with sensitivity set to 135; Excitation filter: 340 nm/30 nm; Dichroic mirror 400 nm.
Measurement: IC50 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 422.41, ALogP 1.74, HBA 8, HBD 1, PSA 89.63, QED 0.78
Compound (SMILES): N[C@H](CO)c1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: XHLXBWRISOPXQB-OAQYLSRUSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20231
Assay: Inhibition of tryptase-beta2 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 377.44, ALogP 3.55, HBA 4, HBD 3, PSA 92.78, QED 0.56
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2)n1
InChIKey: JMLHMUBFZFUHFZ-GOSISDBHSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.52, ALogP 2.6, HBA 6, HBD 3, PSA 120.86, QED 0.14
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: OPEOCMPTNVFPFM-CMDGGOBGSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.62, ALogP 4.35, HBA 7, HBD 3, PSA 107.55, QED 0.2
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)ccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: YDUZSNLTYAVFJN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.49, ALogP 3.04, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIKey: WVZLFGZLNHDMTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cell membranes assessed as reduction in quisqualate-induced Ca2+ mobilization incubated for 18 hrs and measured every 1.5 secs intervals for 60 secs by Fluo-4/AM dye-based fluorescence analysis
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 346.43, ALogP 4.1, HBA 3, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): COP(=O)(Nc1nn(-c2ccc(-c3cc4ncccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIKey: DVGMHOKYODBDDE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 4a1 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 430.8 nM (pChEMBL 6.369999885559082)
Descriptors: MW 502.47, ALogP 4.47, HBA 8, HBD 2, PSA 123.64, QED 0.31
Compound (SMILES): Nc1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: XUEXYEWTEROLOJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant C-terminal RLuc8-fused human D1 receptor expressed in HEK29T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 15 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.36, ALogP 4.52, HBA 6, HBD 1, PSA 78.58, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnn(Cc3ccc(C(F)(F)F)cc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)s1
InChIKey: LPHVIKFHPQAYBX-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.53, ALogP 5.57, HBA 6, HBD 2, PSA 97.11, QED 0.34
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: IOVYGGXSODQISI-XLNRJJMWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.88, ALogP 1.71, HBA 7, HBD 2, PSA 131.16, QED 0.52
Compound (SMILES): O=Cc1ccc(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: RKBGDZQHAUURHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 3.25, HBA 8, HBD 0, PSA 96.45, QED 0.24
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4cccc(OC)c4[nH]3)CC2)cc1
InChIKey: DHUSVAZDGLXZIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 DAR Beta-Arrestin Recruitment Assay: For a secondary-screen and selectivity assays, DAR PathHunter® βarrestin GPCR cell lines from DiscoverX (Fremont, Calif.) were used. In the D2 Receptor PathHunter® β-arrestin GPCR cell line, the D2 DAR is overexpressed and fused with a small 42-amino acid fragment of β-galactosidase called ProLink on a CHO cellular background expressing a fusion protein of β-arrestin and a larger N-terminal deletion mutant of β-galactosidase (enzyme acceptor). When DAR is activated by dopamine, it stimulates binding of β-arrestin to the ProLink-tagged DAR and the two complementary parts of β-galactosidase form a functional enzyme. When substrate (PathHunter Detection reagent) is added, β-galactosidase hydrolyzes it and generates a chemiluminescent signal.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.49, ALogP 3.02, HBA 5, HBD 1, PSA 67.03, QED 0.65
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CQXRFIVIGJVLOH-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 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.01, ALogP 5.84, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): COc1cc(Br)cc2[nH]c(I)c(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: NDWPRZFOCQREKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: BDVMCGLRNXREBS-ZRSANWLQSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 4155.87
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCCN(C)C)c(F)c(F)c2F)c1
InChIKey: QBZKHLSOLPLXGI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 351.42, ALogP 3.67, HBA 3, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CGXNRRHBQWLRSO-HVVJQNAGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 702.9, ALogP 2.56, HBA 8, HBD 4, PSA 146.43, QED 0.22
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(C3CCNCC3)cc2)sc2nc(Cl)ccc12
InChIKey: FMSYICBTEUANRV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.96, ALogP 3.97, HBA 5, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): COc1ccc(OC)c(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)c1
InChIKey: ABHDYLBMXLXCKE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged human FGFR1 cytoplasmic domain (398-822 AA) expressed in baculovirus using FAM-labelled peptide as substrate pre-incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 434.28, ALogP 5.19, HBA 6, HBD 3, PSA 97.4, QED 0.49
Compound (SMILES): NCc1ncc(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CKVWWNJLLDICRZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of porcine kidney DAO incubated for 60 mins using H2O2 substrate by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.44, ALogP 2.8, HBA 6, HBD 2, PSA 110.35, QED 0.71
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CCOCC3)cc21
InChIKey: CLYLOFYPUGPSDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate measured in presence of [gamma-33P]-ATP
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 420.47, ALogP 2.6, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIKey: KBFIJYGDFKHDRM-QBYKQQEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 562.74, ALogP 3.46, HBA 6, HBD 3, PSA 115.97, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: KMYJUKQUMDPSJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]MSX from rat A1 receptor measured after 75 mins by liquid scintillation counting method
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 394.26, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN)c4ccccc43)CC2)CC1
InChIKey: IPYIZXVSNKMLOX-PUZFROQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(CCCCCC(=O)NO)C4)cc(C)c1O
InChIKey: WATYLGJWXFZTFF-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.57, ALogP 3.4, HBA 7, HBD 4, PSA 118.55, QED 0.25
Compound (SMILES): C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: UITCIGKVGOPGJM-NKEDHYFDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression system using FITC-C6-KKAEEEEYFELVAKK-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.5, ALogP 4.04, HBA 6, HBD 2, PSA 116.47, QED 0.52
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2c(o1)CCCC2
InChIKey: BCFWSQVNSHUZSU-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 418.54, ALogP 3.69, HBA 6, HBD 1, PSA 61.61, QED 0.62
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1
InChIKey: MDGIEDNDSFMSLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 496.36 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.36, ALogP 2.23, HBA 6, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Br)cc1
InChIKey: BJXDSGPRGYPHOQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 624.95, ALogP 6.57, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: UHRZIVFNXTZUIQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.58, ALogP 4.88, HBA 6, HBD 4, PSA 126.21, QED 0.25
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: GMVIJCNJXXMNBV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 414.87, ALogP 4.96, HBA 5, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)N(C)C(C)c3ccccc3)CC2)n1
InChIKey: FRFZTKDETHKTJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 373.5, ALogP 4.58, HBA 2, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): CC(=O)N1CCn2c1nc(C)c2-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: IWADYAGRRVKERL-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 liquid scintillation counter method
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 420.49, ALogP 3.42, HBA 6, HBD 0, PSA 77.2, QED 0.51
Compound (SMILES): O=c1c2c(Cl)ccn2nc([C@@H]2C[C@H](F)CN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: YKETZZCLYKIFPU-WFASDCNBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in antihuman IgM-stimulated AKT phosphorylation at Ser473 residue preincubated for 60 mins followed by antihuman IgM stimulation and measured after 15 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.87, ALogP 3.09, HBA 8, HBD 1, PSA 97, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC2(c3ccccc3)COCCO2)CC1
InChIKey: FUAVCRFBSAKQCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in human HeLa cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 368.48, ALogP 2.76, HBA 5, HBD 0, PSA 34.17, QED 0.81
Compound (SMILES): Cc1cccc2c1[nH]c1nc(N/N=C\c3c4ccccc4cc4ccccc34)nnc12
InChIKey: BDUKBHXDUOFMQX-WGARJPEWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cell membranes assessed as inhibition of orexin A-induced Ca2+ elevation after 30 mins in presence of orexin A by FLIPR calcium 4 assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 402.46, ALogP 5.57, HBA 5, HBD 2, PSA 78.85, QED 0.23
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: ISLVVWCDXMALMX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a NS5B RNA dependent RNA polymerase C316Y mutant transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 540.35
Compound (SMILES): C[C@@H](O[C@H]1CC[C@]2(CCC(F)(F)CO2)CC1)c1nc(-c2cc(F)c(CS(C)(=O)=O)c(F)c2)no1
InChIKey: XIBNSMMYNOUPLR-VWLHBSKXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.52, ALogP 4.76, HBA 7, HBD 0, PSA 91.52, QED 0.52
Compound (SMILES): Cc1cccc(Nc2cc(C(F)(F)F)nc(SCC(=O)O)n2)c1C
InChIKey: WZOZBMNOZRXHLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 357.36, ALogP 4.03, HBA 5, HBD 2, PSA 75.11, QED 0.62
Compound (SMILES): Nc1ncnc2c1cc(Br)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
InChIKey: VQQUWDVOCJKUMP-YCSZXMBFSA-M
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Inhibition of 8Fluo-cAMP binding to recombinant human His-tagged EPAC1 (157 to 881 residues) expressed in Escherichia coli measured after 5 mins by fluorescence polarization assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 407.12, ALogP 0.55, HBA 9, HBD 3, PSA 141.95, QED 0.58
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric agonist activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 90 mins by hit-hunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOP (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COC(C)(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: AKELOESQUAWOOK-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 406.96, ALogP 2.98, HBA 6, HBD 2, PSA 83.3, QED 0.7
Compound (SMILES): CC(Oc1ccc(Oc2ccc(F)cc2)cc1)C(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: BJRSWSMLWOGTOZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat liver S9 fraction using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate preincubated for 15 mins followed by NADPH addition and subsequent substrate addition at 30 mins post NADPH addition and measured after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 418.43, ALogP 4.31, HBA 7, HBD 0, PSA 79.13, QED 0.42
Compound (SMILES): Nc1n[nH]c(N2CCC(N3C[C@H](O)C[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: QOFUCKFXNXPKSV-JKSUJKDBSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.89, ALogP 1.69, HBA 6, HBD 3, PSA 94.3, QED 0.75
Compound (SMILES): S=C1Sc2ccccc2C2=NCCN12
InChIKey: RBWKPQSLRCNQCK-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 220.32, ALogP 2.14, HBA 3, HBD 0, PSA 15.6, QED 0.62
Compound (SMILES): NC1=N[C@H](CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-GSVOUGTGSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCCCC5)c4n3)nnc21
InChIKey: UVGKRGCBYGNVGI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.91, HBA 8, HBD 1, PSA 80.47, QED 0.54
Compound (SMILES): COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
InChIKey: CZCQHLKWYANBTR-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK8 (Gln29 to Gly260 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.25
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)C(C)C
InChIKey: FTKVMQSYQHWAOE-XUJYPJAKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Full agonist activity at mouse MC5R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 746.65, ALogP 0.67, HBA 6, HBD 7, PSA 212.6, QED 0.06
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21
InChIKey: DNBUFJYOCPLTQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 3.87, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1
InChIKey: XEMCUUOBNNOBLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 360.44, ALogP 1.46, HBA 4, HBD 2, PSA 100.7, QED 0.87
Compound (SMILES): CC(C)Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: UDQFLASTRAMKLW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 45 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 542.57, ALogP 4.55, HBA 8, HBD 2, PSA 116.07, QED 0.33
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: TYKRKURWQMJOHX-RIMOTITASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chimeric replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 881, ALogP 7.34, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): CCc1c(C)[nH]c2cc(-c3ccc(OC)cc3)nn2c1=O
InChIKey: KJLJNFZYLZYAQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.33, ALogP 2.57, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): N[C@H](CO)c1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: XHLXBWRISOPXQB-OAQYLSRUSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.44, ALogP 3.55, HBA 4, HBD 3, PSA 92.78, QED 0.56
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)ccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: YDUZSNLTYAVFJN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.49, ALogP 3.04, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIKey: WVZLFGZLNHDMTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 346.43, ALogP 4.1, HBA 3, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): Cc1ccc(-c2nnn(Cc3ccc(C(F)(F)F)cc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)s1
InChIKey: LPHVIKFHPQAYBX-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.53, ALogP 5.57, HBA 6, HBD 2, PSA 97.11, QED 0.34
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CQXRFIVIGJVLOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7B receptor expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.01, ALogP 5.84, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): COc1cc(Br)cc2[nH]c(I)c(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: NDWPRZFOCQREKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: BDVMCGLRNXREBS-ZRSANWLQSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 4155.87
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCCN(C)C)c(F)c(F)c2F)c1
InChIKey: QBZKHLSOLPLXGI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 2119 nM (pChEMBL 5.670000076293945)
Descriptors: MW 351.42, ALogP 3.67, HBA 3, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CGXNRRHBQWLRSO-HVVJQNAGSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 702.9, ALogP 2.56, HBA 8, HBD 4, PSA 146.43, QED 0.22
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CCOCC3)cc21
InChIKey: CLYLOFYPUGPSDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human GST-tagged ASK1 expressed in baculovirus expression system using biotinylated STK Substrate 3 preincubated for 10 mins followed by ATP addition and measured after 5 hrs by TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 420.47, ALogP 2.6, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIKey: KBFIJYGDFKHDRM-QBYKQQEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 562.74, ALogP 3.46, HBA 6, HBD 3, PSA 115.97, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: KMYJUKQUMDPSJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat A1 receptor by liquid scintillation counting method
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.26, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN)c4ccccc43)CC2)CC1
InChIKey: IPYIZXVSNKMLOX-PUZFROQSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cell membrane incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1
InChIKey: MDGIEDNDSFMSLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 307.36, ALogP 2.23, HBA 6, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: UHRZIVFNXTZUIQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.58, ALogP 4.88, HBA 6, HBD 4, PSA 126.21, QED 0.25
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells measured after 5 mins by whole cell patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: GMVIJCNJXXMNBV-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 414.87, ALogP 4.96, HBA 5, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): CC(=O)N1CCn2c1nc(C)c2-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: IWADYAGRRVKERL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 3.42, HBA 6, HBD 0, PSA 77.2, QED 0.51
Compound (SMILES): Cc1cccc2c1[nH]c1nc(N/N=C\c3c4ccccc4cc4ccccc34)nnc12
InChIKey: BDUKBHXDUOFMQX-WGARJPEWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.46, ALogP 5.57, HBA 5, HBD 2, PSA 78.85, QED 0.23
Compound (SMILES): C[C@@H](O[C@H]1CC[C@]2(CCC(F)(F)CO2)CC1)c1nc(-c2cc(F)c(CS(C)(=O)=O)c(F)c2)no1
InChIKey: XIBNSMMYNOUPLR-VWLHBSKXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.52, ALogP 4.76, HBA 7, HBD 0, PSA 91.52, QED 0.52
Compound (SMILES): Cc1cccc(Nc2cc(C(F)(F)F)nc(SCC(=O)O)n2)c1C
InChIKey: WZOZBMNOZRXHLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human Gal4-fused PPARdelta LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 357.36, ALogP 4.03, HBA 5, HBD 2, PSA 75.11, QED 0.62
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-induced cAMP accumulation after 90 mins in presence of 100 nM CP55940 by hit-hunter cAMP assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOP (unknown origin)
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): Nc1n[nH]c(N2CCC(N3C[C@H](O)C[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: QOFUCKFXNXPKSV-JKSUJKDBSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Human AMCase Activity Assay: An enzymatic assay with recombinant human AMCase was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-Methylumbelliferyl B-D-N,N′-diacetylchitobioside hydrate was used as a substrate for the enzyme. Upon hydrolysis by AMCase, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of hAMCase recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Buffer (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 376.89, ALogP 1.69, HBA 6, HBD 3, PSA 94.3, QED 0.75
Compound (SMILES): S=C1Sc2ccccc2C2=NCCN12
InChIKey: RBWKPQSLRCNQCK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 220.32, ALogP 2.14, HBA 3, HBD 0, PSA 15.6, QED 0.62
Compound (SMILES): NC1=N[C@H](CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-GSVOUGTGSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCCCC5)c4n3)nnc21
InChIKey: UVGKRGCBYGNVGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 1 hr by Fluorescence polarization binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.5, ALogP 3.91, HBA 8, HBD 1, PSA 80.47, QED 0.54
Compound (SMILES): COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
InChIKey: CZCQHLKWYANBTR-UHFFFAOYSA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK14 (Q19 to M248 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.25
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21
InChIKey: DNBUFJYOCPLTQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 3.87, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1
InChIKey: XEMCUUOBNNOBLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase-14 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 360.44, ALogP 1.46, HBA 4, HBD 2, PSA 100.7, QED 0.87
Compound (SMILES): CCc1c(C)[nH]c2cc(-c3ccc(OC)cc3)nn2c1=O
InChIKey: KJLJNFZYLZYAQX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 2.57, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)OCc3ccccc3)CC2)n1
InChIKey: WVZLFGZLNHDMTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 346.43, ALogP 4.1, HBA 3, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): COc1cc(Br)cc2[nH]c(I)c(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: NDWPRZFOCQREKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39