lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMFAWFZDRSOAGR-CCKQMPDHSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androstene-3,17-dione measured after 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 602.72, ALogP 6.05, HBA 4, HBD 0, PSA 74.76, QED 0.43
Compound (SMILES): C[C@@]1(CO)C[C@@H](O)C[C@@]2(C)C3=C(CC[C@H]12)[C@H]1OC[C@H](O)[C@@]1(C)CC3
InChIKey: JMVOKTZSCPYVLB-ZCLMXRLXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.47, ALogP 2.41, HBA 4, HBD 3, PSA 69.92, QED 0.64
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4ccc(OCCN(C)C)cc4)CC3)c2cc1OC
InChIKey: WPVWHNKSWDDHDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.57, ALogP 3.61, HBA 7, HBD 0, PSA 77.02, QED 0.5
Compound (SMILES): C=CCn1cc(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc21
InChIKey: TWKHLQXFLAYHCA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant His-tagged human PDE4B expressed in Sf9 cells using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 349.82, ALogP 5.1, HBA 4, HBD 0, PSA 39.94, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)sc1C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: SAMXURQGXKSCPK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.86, ALogP 6.33, HBA 2, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): CSc1cccc(C(=O)Nc2nnc(-c3cccs3)o2)c1
InChIKey: WACQQSHFPOUCQX-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.4, ALogP 3.77, HBA 6, HBD 1, PSA 68.02, QED 0.74
Compound (SMILES): CC(C)CCc1c(OCCOc2ccc(/C=C/C(=O)NO)cc2)ccc2c1OC(=O)CC2
InChIKey: DYUMPFUIXGFMAH-AWNIVKPZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 (482 residues) expressed in baculovirus infected insect cells using Boc Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 83.22 nM (pChEMBL 7.079999923706055)
Descriptors: MW 439.51, ALogP 4.1, HBA 6, HBD 2, PSA 94.09, QED 0.14
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OCCOC
InChIKey: BOOFYGICEYSNIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.5, ALogP 3.45, HBA 10, HBD 1, PSA 102.42, QED 0.38
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: VXHQBKSIDHVNIG-ZABOXFJKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 946.6, ALogP 0.04, HBA 11, HBD 10, PSA 299.9, QED 0.07
Compound (SMILES): C[S+]([O-])c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: RWCPYASVUIGMLN-XFSVYHPDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.42, ALogP -3.01, HBA 12, HBD 4, PSA 211.76, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(C)cc3)c(C)c(C#N)c2=O)cc1
InChIKey: YMRVCZZVGOWQDN-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.44, ALogP 3.88, HBA 6, HBD 0, PSA 67.91, QED 0.7
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)NC[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZBVROIYDPZWUKU-RULNCXCMSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.38, ALogP -2.12, HBA 8, HBD 4, PSA 133.91, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1Cc1ccccc1)Cc1ccccc1)N(C)C
InChIKey: YUJAVMJKRUKNMF-FTVPWNHPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 744.97, ALogP 5.25, HBA 8, HBD 2, PSA 134.35, QED 0.14
Compound (SMILES): Cc1cc(COc2ccc(-c3ccc4c(C)cc(N)nc4c3)cc2CN)no1
InChIKey: HOQPHJZRSVCLCE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 374.44, ALogP 4.13, HBA 6, HBD 2, PSA 100.19, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)CC(=O)N3)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: WVKMAMNESGRBFQ-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 435.55, ALogP 4.04, HBA 6, HBD 2, PSA 79.26, QED 0.63
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOCCO
InChIKey: ZNEZNDHAGYAACZ-KUBAVDMBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus infected Sf9 cells using N-(6-methoxypyridin-3-yl)octanamide as substrate measured for 15 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.62, ALogP 5.59, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): Cc1cccc(-n2ccc(OC[C@H](C)Oc3ccccc3)cc2=O)c1
InChIKey: JKJARKIDDGDMGJ-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 335.4, ALogP 3.99, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c2nc(C)oc12
InChIKey: OWWVUTHKFOYSHV-ZETCQYMHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.37, ALogP 3.65, HBA 6, HBD 1, PSA 89.63, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: ZBEUBCAQPRGSQH-OPOQJECRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1558.77
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(-c3ccsc3)n2)cc1
InChIKey: DPJVJMHJHCOION-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3nc[nH]c3c2)c2cc[nH]c2c1=O
InChIKey: PGRPAJVQVRBFEA-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: IC50 Measurements for Inhibitors Using TAF1-BD2 TR-FRET Binding Assay: His/Flag epitope tagged TAF1-BD21504-1635 was cloned, expressed, and purified to homogeneity. TAF1-BD2 binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound 1000 (Example 124) with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate TAF1-BD2 (6 nM final) was combined with biotin-ligand (50 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer AD0110) and SureLight¿ Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 25 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit. Novel compound 1000 and the TAF1-BD2 TR-FRET Binding Assay described above represent additional embodiments of the invention.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.47, ALogP 2.92, HBA 5, HBD 2, PSA 96.01, QED 0.49
Compound (SMILES): Cn1ccc2cc(F)c(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc21
InChIKey: RRTFHBDLLXKFTE-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.43, ALogP 5.82, HBA 3, HBD 1, PSA 47.16, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(OCC3CCN(Cc4cccc(CO)c4)CC3)ccc12
InChIKey: XLMQLJNHGAXCAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.48, ALogP 3.88, HBA 5, HBD 1, PSA 62.91, QED 0.64
Compound (SMILES): COc1cccc2nc(C(=O)N(CCN(C)C)[C@@H]3CS(=O)(=O)c4c3ccc(C(F)(F)F)c4C#N)c(-c3ccc(F)c(C)c3)n12
InChIKey: LSBPCEAYWVLUDD-HSZRJFAPSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human CENP-E motor domain assessed as ADP levels preincubated with protein motor domain/microtubule for 60 mins followed by ATP addition measured after 20 mins by ADPglo assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 629.64, ALogP 4.88, HBA 8, HBD 0, PSA 108.01, QED 0.27
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccsc1
InChIKey: KPJKMCJYSUUBDG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 302.38, ALogP 2.22, HBA 7, HBD 2, PSA 106.72, QED 0.84
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC(OC)CC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: CAQXQOFNALISLW-CSTQJDNESA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.76, ALogP 1, HBA 9, HBD 3, PSA 147.83, QED 0.25
Compound (SMILES): O=C(c1nnc2ccc(C(F)(F)F)cn12)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: KWCAGUABUHBJMA-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 442.36, ALogP 4.79, HBA 4, HBD 0, PSA 50.5, QED 0.54
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccc(O)cc2)=N/OCc2ccccc2)s1
InChIKey: GZHILIVJBZXHDF-HZHRSRAPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 447.5, ALogP 1.65, HBA 9, HBD 3, PSA 156.86, QED 0.27
Compound (SMILES): Cl.NOC(c1ccccc1)C1CCCCC1
InChIKey: KWPXXPZXDFELPW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 205.3, ALogP 3.2, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cc1ccccc1NC(=O)CCn1c(CCC(=O)O)nc2ccccc21
InChIKey: FSMZYAWIXCVTTN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 351.41, ALogP 3.39, HBA 4, HBD 2, PSA 84.22, QED 0.68
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OCC3CCCCC3)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: QEHVKOMCWARRPR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 395.42, ALogP 2.67, HBA 7, HBD 2, PSA 122.99, QED 0.66
Compound (SMILES): COc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl.Cl
InChIKey: MHRIXTQXCUWHMG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 364.45, ALogP 1.84, HBA 8, HBD 1, PSA 100.1, QED 0.74
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCCCC4)ncnc32)CC1
InChIKey: NNJKTPKPJNWBHB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as inhibition of CL264-induced NFkappaB activation by measuring reduction in SEAP level after overnight incubation using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 357.51, ALogP 1.84, HBA 7, HBD 0, PSA 53.32, QED 0.79
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2ccccc12
InChIKey: VQCDKFOAXKSCRP-FMIVXFBMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.41, ALogP 3.91, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): COc1cccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)c1
InChIKey: HNHTVZFXQQMVGI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 530.94, ALogP 5.81, HBA 7, HBD 2, PSA 108.47, QED 0.29
Compound (SMILES): Cc1cc2c(cnn2[C@@H](CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1-c1ccc(C(F)(F)F)cc1Cl
InChIKey: DTVTXCDVEHSMQO-SANMLTNESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human full length GCGR transfected in HEK293 cells assessed as reduction in glucagon-induced cAMP response by LANCE TR-FRET assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 572.03, ALogP 7.52, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): COc1c(C(C)n2ncc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1
InChIKey: KPNNLKLNEVRVPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) was purchased from PerkinElmer (Waltham, Mass.). Lipid kinase substrate, D-myo-Phosphatidylinositol 4,5-bisphosphate (PtdIns(4,5)P2)D (+)-sn-1,2-di-O-octanoylglyceryl, 3-O-phospho linked (PIP2), CAS 204858-53-7, was purchased from Echelon Biosciences (Salt Lake City, Utah). PI3Kδ (p110δ/p85α) was purchased from Millipore (Bedford, Mass.). ATP, MgCl2, DTT, EDTA, MOPS and CHAPS were purchased from SigmaAldrich (St. Louis, Mo.). Wheat Germ Agglutinin (WGA) YSi SPA Scintillation Beads was purchased from GE healthcare life sciences (Piscataway, N.J.).The kinase reaction was conducted in polystyrene 384-well matrix white plate from Thermo Fisher Scientific in a final volume of 25 μL Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 0.5%. The PI3K assays were carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 20 μM ATP, 0.2 μCi [γ-33P] ATP, 4 nM PI31(6. Reactions were incubated for 210 min and terminated by the addition of 40 μL SPA beads suspended in quench buffer: 150 mM potassium phosphate pH 8.0, 20% glycerol. 25 mM EDTA, 400 μM ATP. The final concentration of SPA beads was 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1800 rpm for 10 minutes, the radioactivity of the product was determined by scintillation counting on Topcount (PerkinElmer).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.95, ALogP 3.75, HBA 8, HBD 1, PSA 112.05, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cn[nH]c2c1
InChIKey: HMRFSPYUQLLAEL-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 439.56, ALogP 4.54, HBA 4, HBD 2, PSA 64.26, QED 0.48
Compound (SMILES): Clc1ccc(C#Cc2nc(NC(C3CC3)C3CC3)c3nc[nH]c3n2)s1
InChIKey: YCBHAFIEKFLWFS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO after 90 mins by scintillation counting method
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.88, ALogP 4.07, HBA 5, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): CN1C(=O)c2cccc3c(NS(=O)(=O)c4c(F)cccc4F)ccc1c23
InChIKey: IPIGJQMBDDKXMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 9065 nM (pChEMBL 5.039999961853027)
Descriptors: MW 374.37, ALogP 3.51, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: CPYPTQBCRAYHAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 564.01, ALogP 4.13, HBA 9, HBD 1, PSA 94.12, QED 0.38
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)OCC)c(=O)n2C
InChIKey: VCHMPLFDXLHUOD-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 74.43 nM (pChEMBL 7.130000114440918)
Descriptors: MW 513, ALogP 1.73, HBA 10, HBD 1, PSA 117.38, QED 0.39
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1
InChIKey: ASCMOIBPDVBIQT-JHESMCJISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 691.87, ALogP 1.95, HBA 8, HBD 4, PSA 158.47, QED 0.16
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(I)c(O)c2)CC1
InChIKey: AGWREIGZDFZMAC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.71, ALogP 4.39, HBA 3, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3cccn3C)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: XEKNCDRYGWAELA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.55, ALogP 3.05, HBA 8, HBD 3, PSA 142.5, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KWRSSBPWUPAXPE-HECCNADXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 911.07, ALogP 2.47, HBA 9, HBD 8, PSA 273.43, QED 0.05
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccc(OC(F)(F)F)c2)C1=O
InChIKey: IPXQVLVLQYUQFO-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.41, ALogP 1.88, HBA 6, HBD 2, PSA 135.87, QED 0.49
Compound (SMILES): Cc1nc(-c2nc3ccc(Br)cn3c2NCc2ccc(C#N)cc2)c[nH]1
InChIKey: AOPBHRHWWVRJJK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.28, ALogP 4.28, HBA 5, HBD 2, PSA 81.8, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc2[nH]c([C@@H](N)CO)nc2c1
InChIKey: GIXPJPITZZAVRK-VIFPVBQESA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 233.31, ALogP 1.85, HBA 3, HBD 3, PSA 74.93, QED 0.74
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCCc1ccccc1
InChIKey: XBOZIXOUBAFKSS-DTQAZKPQSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 377.48, ALogP 5.25, HBA 2, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCNC1=O
InChIKey: LODYKNIUEHYGIE-FXSPECFOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.66, ALogP 3.25, HBA 4, HBD 4, PSA 107.53, QED 0.54
Compound (SMILES): O=C(Cc1ccc(O)cc1)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIKey: BTBKZZBZNDIIJI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 430.38, ALogP 3.38, HBA 4, HBD 4, PSA 98.66, QED 0.27
Compound (SMILES): O=S(=O)(Cc1cc(Cl)cc(Cl)c1)Nc1nnc(S(=O)(=O)CCCO)cc1O
InChIKey: MLKJZMPSJOINOJ-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 456.33, ALogP 1.59, HBA 8, HBD 3, PSA 146.55, QED 0.54
Compound (SMILES): CCCCC(O)(c1c(NC(=O)OCC)[nH]c2ccc(Br)cc12)C(F)(F)F
InChIKey: KKJDKKFSWXBKSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B Y181C mutant infected in human MT2 cells assessed as reduction in virus-induced cytopathogenicity after 3 days by BrightGlo luciferase reporter gene assay
Measurement: IC50 = 1932 nM (pChEMBL 5.710000038146973)
Descriptors: MW 437.26, ALogP 5.44, HBA 3, HBD 3, PSA 74.35, QED 0.56
Compound (SMILES): Cc1cc(N)nc2cc(-c3cc(C#N)cc(CN)c3)ccc12.Cl.Cl
InChIKey: KFUZFYNKBQQYHZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 288.35, ALogP 3.12, HBA 4, HBD 2, PSA 88.72, QED 0.76
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc3cc4c(cc3c2[nH]1)OCc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)[nH]2)ccc1-4)C(C)C
InChIKey: JVEFLDYGGVMSRF-HXSJKTFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 824.94, ALogP 7.47, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(=O)o3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: PQACZQCODKQARW-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 613.61, ALogP 3.5, HBA 9, HBD 1, PSA 106.71, QED 0.3
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N(CCO)CCN2CCOCC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: VPOFRWHZUWDYGG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 522.67, ALogP 1.67, HBA 8, HBD 2, PSA 125.06, QED 0.41
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(N/N=C/c3cccc(OC)c3O)c2c1
InChIKey: YPZKURBFNYVFRV-MFKUBSTISA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.45, ALogP 5.07, HBA 6, HBD 2, PSA 75.97, QED 0.35
Compound (SMILES): Fc1cccc(-n2cc(CN3CCc4ccccc43)nn2)c1
InChIKey: SYOGWVOYNCUNTO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 19416 nM (pChEMBL 4.710000038146973)
Descriptors: MW 294.33, ALogP 2.97, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MKXOVOZGHPCNLR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human A3 adenosine receptor expressed in CHO cell membranes measured after 2 hrs by scintillation spectrometric method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 532.55, ALogP 2.52, HBA 11, HBD 0, PSA 130.97, QED 0.17
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCCC4)CCCC5)n3)cc2F)cn1
InChIKey: GLZJFIVMHISUSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 462.6, ALogP 6.38, HBA 7, HBD 1, PSA 60.56, QED 0.37
Compound (SMILES): CC(C)COc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1-n1ccnn1
InChIKey: FGSCCDVMUJRRRF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.35, ALogP 1.75, HBA 7, HBD 2, PSA 122.99, QED 0.69
Compound (SMILES): O=C(NC1CC1)c1cc2ccc(Cl)cc2[nH]1
InChIKey: ZCWNBNDHGUNTOA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.69, ALogP 2.71, HBA 1, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): C/C=C/C(=O)Nc1ccc(CN2CC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIKey: XBZROHKCYAOGPR-HESVPAKGSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 541.44, ALogP 4.49, HBA 5, HBD 4, PSA 119.22, QED 0.31
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CC3COCC3C2)CC1
InChIKey: KOPDPPBFKXJXGN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 549.43, ALogP 4.54, HBA 5, HBD 0, PSA 45.25, QED 0.52
Compound (SMILES): CCCCc1nc(C)c(Cc2nc(Cc3cccc(F)c3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: MQTVYGDDBCTENY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as receptor transactivation after 24 hrs by TK-PPRE-Luc expressing cells based luciferase reporter gene assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 606.66, ALogP 5.66, HBA 9, HBD 1, PSA 132.7, QED 0.2
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCN(CCF)CC2)CC1
InChIKey: JJUOMRUPZHRNCR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 534.9, ALogP 4.18, HBA 5, HBD 0, PSA 39.26, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: DGPVTCYOKGRFOC-QBKKFSFOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2722.14
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C
InChIKey: VEMPUUUCQNADGT-FNZQHGSNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 900.05, ALogP -1.43, HBA 12, HBD 13, PSA 320.11, QED 0.05
Compound (SMILES): C[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: BHVJUQVROJMZJB-MQTRKTCISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of TAMRA-labeled BIM BH3 peptide binding to human Mcl1 (171 to 327 residues) incubated for 120 mins by fluorescence polarization
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 585.17, ALogP 5, HBA 6, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): Nc1cc(OCc2ccc(Cl)cc2)c2nn[nH]c2n1
InChIKey: WZQCJEXKDOFSFU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 275.7, ALogP 2.17, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(N(C)CCO)cc23)CC1
InChIKey: RFRDMPKLPBPXEU-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 500.57, ALogP 5.04, HBA 6, HBD 1, PSA 61.72, QED 0.49
Compound (SMILES): O=C(O)CC1Cc2ccc(-c3cc(F)cc(C(F)(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: XEVVKLPDKXZDEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 547.45, ALogP 6.13, HBA 3, HBD 1, PSA 74.68, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)c2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: QVFBCSDTIQLPGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 588.53, ALogP 4.9, HBA 5, HBD 3, PSA 112.57, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1
InChIKey: DLXAMRJUMZZVFO-XDJHFCHBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.43, ALogP 1.72, HBA 5, HBD 2, PSA 99.07, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1ccoc1
InChIKey: MOOHQXJUPVCHSS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 304.22, ALogP 2.01, HBA 4, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1
InChIKey: YPAITSINMJTFDT-FARCUNLSSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 0.508 nM (pChEMBL 9.289999961853027)
Descriptors: MW 384.44, ALogP 3.96, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): c1ccc([C@@H]([C@H](c2ccccn2)N2CCCCC2)N2CCCCC2)nc1
InChIKey: QLTBRUVLRLFPSE-VXKWHMMOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in CHO cells by IonWork high-throughput electrophysiology assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 350.51, ALogP 4.23, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): O=c1[nH]ncc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1Cl
InChIKey: WUVOGTSGMTVCGA-YIXHJXPBSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Uncompetitive inhibition of human DNA ligase 1 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 309.67, ALogP 1.48, HBA 7, HBD 3, PSA 133.51, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1
InChIKey: CDCHESFKYUNJPV-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Competitive irreversible inhibition of CDK2/cyclin E (unknown origin)
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 434.54, ALogP 3.9, HBA 7, HBD 3, PSA 94.79, QED 0.47
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: QPZSGMRRKZXLTA-DDANTWSDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1669.89
Compound (SMILES): CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: CERMKIOTMWNAGM-HNNXBMFYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.41, ALogP 3.61, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(C3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: GAHHIVYSBCUTKD-AZUAARDMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from recombinant human nociceptin opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.55, ALogP 3.79, HBA 5, HBD 1, PSA 50.4, QED 0.87
Compound (SMILES): O=c1cc(NCCc2cccc(Br)c2)[nH]c(=O)[nH]1
InChIKey: GDGUHNCNBCPDLG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 310.15, ALogP 1.48, HBA 3, HBD 3, PSA 77.75, QED 0.8
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: AKSWVPWOISTVRD-PFKPZMRASA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1773.03
Compound (SMILES): CN(C)C(C(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: JUUQRSLVAJMMBF-SYIFMXBLSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfer incubated for 4 hrs by scintillation proximity assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 628.48, ALogP 6.37, HBA 3, HBD 2, PSA 52.57, QED 0.29
Compound (SMILES): C[C@H](NC(=O)CCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: PMUOMFHDIOIUBQ-OKJLBRIKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 741.02, ALogP 7.83, HBA 6, HBD 4, PSA 159.1, QED 0.08
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)N1CCN(c2ncccn2)CC1
InChIKey: VUYGUHTVPGIEJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 394.52, ALogP 1.33, HBA 6, HBD 0, PSA 55.81, QED 0.74
Compound (SMILES): CSc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)c2ccccc12
InChIKey: JKOLDNMJJDKYTL-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 536.7, ALogP 5.39, HBA 6, HBD 2, PSA 70.39, QED 0.26
Compound (SMILES): COc1ccc(CNc2ccccn2)cc1-c1cccc(Cl)c1
InChIKey: SZSVTUDYKQVQBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.81, ALogP 5.02, HBA 3, HBD 1, PSA 34.15, QED 0.71