lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1CCCCC1)Nc1cccc2nc(Cl)ccc12
InChIKey: UNRRRVKDFFXKOI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 302.81, ALogP 4.8, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(Cl)c5F)c4)s3)ccc2C1=O
InChIKey: WLVPLARYOFPEJY-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 514, ALogP 5.66, HBA 5, HBD 1, PSA 79.37, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc4ccccc4c3)c2C(F)(F)F)cc1
InChIKey: RZVJOWTWCDOOAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 446.41, ALogP 3.32, HBA 6, HBD 1, PSA 107.94, QED 0.48
Compound (SMILES): O=C(C#Cc1ccc([N+](=O)[O-])cc1)n1nnc2ccccc21
InChIKey: FIHRUUTUOBTJCV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using N-Cbz-Glu(gamma-p-nitrophenylester)Gly (AL5) substrate measured over 10 mins by UV-visible spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 292.25, ALogP 2.03, HBA 6, HBD 0, PSA 90.92, QED 0.39
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(N)c1)C(=O)c1ncccc1C2=O
InChIKey: MKOXUBRPWVNUIR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.31, ALogP 2.56, HBA 7, HBD 1, PSA 112.49, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: RMDQDEMQEQPCAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 666.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 347.36, ALogP -0.31, HBA 8, HBD 3, PSA 158.88, QED 0.58
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)ccc2ncnn12
InChIKey: LTQGDRFIXLPJTK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 236.19, ALogP -0.75, HBA 6, HBD 3, PSA 116.82, QED 0.65
Compound (SMILES): Cc1nc2c(-c3ccccc3)nc3ccccc3c2c(=O)n1CC(=O)O
InChIKey: PPVSQZPAASXZLA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 345.36, ALogP 3, HBA 5, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(S)nc(Sc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)c2C#N)cc1
InChIKey: UMZONZFVAQLCOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 510.6, ALogP 5.11, HBA 8, HBD 3, PSA 130.57, QED 0.16
Compound (SMILES): O=C(c1cc(Sc2ccccc2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: RGAZMHUPRHCZEP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 363.44, ALogP 4.41, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): Cc1cccc(C)c1OCCCCCCOc1cccc(/C=C2\N=C3SCCCN3C2=O)c1
InChIKey: CCXPWLGMUNRHCH-CLCOLTQESA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.63, ALogP 6, HBA 5, HBD 0, PSA 51.13, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1OC
InChIKey: SMVRQKDHIRRQCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing Galpha15 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.79, ALogP 3.19, HBA 6, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): O=C1CC(NC(=O)Cn2ccc3ccccc32)CN1
InChIKey: VIFZBVPEXXDUGG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd = 237000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 257.29, ALogP 0.65, HBA 3, HBD 2, PSA 63.13, QED 0.85
Compound (SMILES): Cc1cccc(/C(Br)=C(/NC(=O)c2ccccc2)C(=O)N[C@H](CO)Cc2ccccc2)c1
InChIKey: PPTQYEMVLAMFPP-ACOCPHQRSA-N
Target: Protein P (SINGLE PROTEIN), Duck hepatitis B virus (strain Germany/DHBV-3) (DHBV)
UniProt: P0C691
Assay: Inhibition of DHBV reverse transcriptase polymerase activity expressed in reticulocyte system assessed as reduction in elongation of viral minus strand DNA in presence of [alpha32P]DNA
Measurement: EC50 = 34160 nM (pChEMBL 4.46999979019165)
Descriptors: MW 493.4, ALogP 4.21, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): Cc1cc(Oc2ccc(S(=O)(=O)N3CC(C(=O)O)Cc4ccccc43)cc2)cc(C)c1Cl
InChIKey: RGQCMYHCMAKVGY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 471.96, ALogP 5.2, HBA 4, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/OCCO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: SULQOVUHWPGAIV-RDOPTFLASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 465.93, ALogP 1.85, HBA 8, HBD 4, PSA 120.97, QED 0.25
Compound (SMILES): O=C(Nc1cc(Cl)nc(Cl)c1)OCCCCCCNCc1ccccc1
InChIKey: OREXPKXXVJHBIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.32, ALogP 5.29, HBA 4, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N/C(N)=N/C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)[C@H]1NC(C)=O
InChIKey: IWRLNFMIOGZTAD-HSGCKDISSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) wild type neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 538.65, ALogP 3.24, HBA 5, HBD 4, PSA 152.34, QED 0.27
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1
InChIKey: HMNWAFSAAFVRDG-RGVLZGJSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 385.45, ALogP 2.48, HBA 5, HBD 3, PSA 107.86, QED 0.55
Compound (SMILES): Oc1ccc(Cl)cc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
InChIKey: VHSVJUKMYOSUKL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 341.77, ALogP 4.58, HBA 3, HBD 2, PSA 53.84, QED 0.57
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1CCc1cccc(Cl)c1
InChIKey: ITAXWFVRSXZUPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 369.9, ALogP 3.3, HBA 5, HBD 1, PSA 45.98, QED 0.75
Compound (SMILES): CN1CC[C@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1
InChIKey: BQNYTHNYGPJDQV-JNSAZWBUSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 552.98, ALogP 5.84, HBA 6, HBD 0, PSA 58.44, QED 0.3
Compound (SMILES): Cn1cc(-c2ccc(CN3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: HGFPGDNHRXCJFV-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.48, ALogP 3.43, HBA 6, HBD 1, PSA 69.77, QED 0.74
Compound (SMILES): COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(C)=O)C(=O)NN2C(N)=S)cc(OC)c1OC
InChIKey: BZLHGKHTWPVOIH-UUASQNMZSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human DNA topoisomerase 2beta after 2 hrs by ELISA
Measurement: IC50 = 31.68 nM (pChEMBL 7.5)
Descriptors: MW 628.3, ALogP 3.54, HBA 8, HBD 2, PSA 124.71, QED 0.21
Compound (SMILES): O=C(O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1F
InChIKey: DWOQYNUCVKGBHE-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 305.28, ALogP 2.91, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccccc1-c1ccccc1
InChIKey: XIGBLTWZVDPWPG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.7, ALogP 5.23, HBA 6, HBD 2, PSA 82.53, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2C(=O)O)c2c1c(=O)oc1ccccc12
InChIKey: PRYZNSAEECHGPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 320.3, ALogP 3.14, HBA 5, HBD 1, PSA 85.33, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(C)c(Cl)c3)cc2)n1
InChIKey: XTPVNGSRCXLMPE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 7.05 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.87, ALogP 5.48, HBA 3, HBD 3, PSA 83.12, QED 0.49
Compound (SMILES): COc1cc2nc(/C=C/c3ccccn3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: CKAWWCVGVDBZJH-VOTSOKGWSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 498.61, ALogP 2.61, HBA 8, HBD 2, PSA 132.56, QED 0.46
Compound (SMILES): COc1cc2ncc(-c3ccc(O)c(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: DILIEULEMDWKKE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.88, ALogP 3.94, HBA 6, HBD 1, PSA 80.9, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@H](OC)Cc1ccccc13)CC2
InChIKey: DHSJPRODTDDOQJ-FYIZHPKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.55, ALogP 4.45, HBA 5, HBD 0, PSA 40.16, QED 0.73
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-c5nnco5)ccc43)c3ccccc3)cc2)CC1
InChIKey: MMOPWANWYHZHPG-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.64, ALogP 3.88, HBA 8, HBD 2, PSA 106.84, QED 0.33
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(c2ccc(OCc3cn(CCCCOc4ccc5ccc(=O)oc5c4)nn3)cc2)C(N)=N1
InChIKey: LAGMNANNMYECAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs over 6 mins by spectrophotometric method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 570.65, ALogP 3.93, HBA 12, HBD 2, PSA 159.38, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AOEMCYOQKPBCGS-YFWBWJTRSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 225.7 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1161.38
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c1/C=N/NC(N)=S
InChIKey: XDNDDLOHGYNUDA-IPPBACCNSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 31.55 nM (pChEMBL 7.5)
Descriptors: MW 510.58, ALogP 3.78, HBA 7, HBD 4, PSA 149.23, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: KTOVEPIFGNSBHV-QJSKOQLASA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 977.04, ALogP 0, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: YUNJSGFFIOHCFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 595.73, ALogP 3.66, HBA 9, HBD 5, PSA 165.65, QED 0.11
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Cc2ccccc21
InChIKey: DRPPCEHRGYFXHN-UKTHLTGXSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 14890 nM (pChEMBL 4.829999923706055)
Descriptors: MW 236.27, ALogP 3.21, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C(NO)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: FEWZFWICBIRTLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 391.43, ALogP 2.84, HBA 7, HBD 3, PSA 99.61, QED 0.45
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: HBYIBLSAKVSPSZ-NSHDSACASA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human LeuRS assessed as reduction in ATP consumption
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 270.35, ALogP 0.86, HBA 4, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(-c3cn(CCC(=O)[O-])nn3)c1)C(=O)c1ncccc1C2=O.[Na+]
InChIKey: UJHMFGGFXVDRAD-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.41, ALogP 2.71, HBA 10, HBD 1, PSA 154.48, QED 0.29
Compound (SMILES): COc1nc(CO)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: NGOIQYFFFYXUMM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.66, ALogP 2.74, HBA 6, HBD 2, PSA 101.41, QED 0.8
Compound (SMILES): OCC[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: KNDFCMIZUQCXIF-OKHNBNEASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.62, ALogP 4.1, HBA 4, HBD 1, PSA 35.94, QED 0.81
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1OC(C)=O
InChIKey: QKPNUXQYVKDLSB-LNVWOYOMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 2.74, HBA 6, HBD 1, PSA 89.9, QED 0.45
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)O[C@H]4CCOC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: NSBMOBCODBRKCU-GOHRWJJTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 1 hr by TR-FRET assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 505.74, ALogP 5.15, HBA 5, HBD 3, PSA 88.02, QED 0.46
Compound (SMILES): COc1ccc(CCN(C)CCN2c3ccccc3CCc3ccccc32)cc1
InChIKey: XBIVJQGELSUPQT-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 386.54, ALogP 5.11, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4cc(Br)ccc4OC(F)(F)F)cc3)c12
InChIKey: DSRUNANRDDLTEB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 522.35, ALogP 6.28, HBA 4, HBD 4, PSA 87.99, QED 0.24
Compound (SMILES): CC(C)(C)[C@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: TVCYLBQVKJBKGA-GVXVVHGQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 341.42, ALogP 1.46, HBA 6, HBD 2, PSA 92.93, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCSCC3)cc2)[C@H]1NC(C)=O
InChIKey: KOPUNECGAWGGRL-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 48.38 nM (pChEMBL 7.320000171661377)
Descriptors: MW 475.66, ALogP 3.19, HBA 6, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): C[C@H]1CCc2c(cc(Br)c(F)c2Br)N1C=O
InChIKey: ZZLQPWXVZCPUGC-LURJTMIESA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Inhibition of recombinant human GST-tagged EPAC1 (149 to 881 residues) expressed in Escherichia coli Rosetta 2(DE3) assessed as reduction in guanine nucleotide exchange activity using BODIPY-labeled GDP loaded Rap1A by fluorescence assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 351.01, ALogP 3.65, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CN(Cc1c[nH]c3ccc(Cl)cc13)C2
InChIKey: PXTJBSMOFROTGA-QHCPKHFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 476.02, ALogP 4.3, HBA 3, HBD 3, PSA 81.15, QED 0.4
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCNCC3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: OSIAUSSYLUETML-NDEPHWFRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 523.64, ALogP 5.57, HBA 6, HBD 1, PSA 79.7, QED 0.32
Compound (SMILES): O=C(/C=C/c1cn(S(=O)(=O)c2ccc(Cl)cc2Cl)c2ccccc12)c1ccncc1
InChIKey: AVSJRYRLUIEBRK-FNORWQNLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.34, ALogP 5.48, HBA 5, HBD 0, PSA 69.03, QED 0.29
Compound (SMILES): Cc1c(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: AXWYLVUFOGDOPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 488.52, ALogP 4.34, HBA 6, HBD 2, PSA 132.61, QED 0.35
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1
InChIKey: NVKDUOBSCHJBEF-NTKDMRAZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 560.65, ALogP 3.29, HBA 6, HBD 1, PSA 81.67, QED 0.5
Compound (SMILES): Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1CC(=O)O
InChIKey: KIMGMXAXVXCCJI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 379.8, ALogP 3.66, HBA 5, HBD 1, PSA 85.08, QED 0.55
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccncc2)c1C(=O)c1cccc(Cl)c1
InChIKey: KBMRWASTOLUOGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.85, ALogP 4.77, HBA 4, HBD 2, PSA 88.84, QED 0.47
Compound (SMILES): NC1CCCC(C(=O)Nc2ccc3[nH]nc(Nc4ccnc5ccccc45)c3c2)C1
InChIKey: WMTMGJGKUYYPKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.49, ALogP 4.31, HBA 5, HBD 4, PSA 108.72, QED 0.41
Compound (SMILES): O=C(N1CCCCC1)N1CC23C4CCC5C4C4C2CCC4C53C1
InChIKey: FIRPBFDAWSLVNJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 312.46, ALogP 3.21, HBA 1, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1cccc(-c2nc(Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3n2)c1
InChIKey: DZMLMXPNPKXTRR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.38, ALogP 4.87, HBA 8, HBD 1, PSA 133.32, QED 0.35
Compound (SMILES): CCC(CC)c1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(Cl)c1
InChIKey: OBQGLCBPRKOESD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.95, ALogP 4.45, HBA 5, HBD 1, PSA 45.98, QED 0.67
Compound (SMILES): COc1cc(/C=N/c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C(F)(F)F)cc2)cc(OC)c1
InChIKey: SSLSCCJYLMTILB-FABQOPTDSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 579.58, ALogP 6.64, HBA 9, HBD 1, PSA 90.33, QED 0.22
Compound (SMILES): COCCc1ccc(Oc2ccc(OC(=O)CSc3nnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: NYEYZVFHYIBZPW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 22750 nM (pChEMBL 4.639999866485596)
Descriptors: MW 494.53, ALogP 4.83, HBA 10, HBD 2, PSA 124.14, QED 0.14
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)nc1
InChIKey: BHJOPDWUQSDHDN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 493.68, ALogP 4.56, HBA 8, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): COc1ccccc1C1NC(=S)Nc2nc3c(c(N)c21)CCCC3
InChIKey: QBDIJKJLYFGFCQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 340.45, ALogP 2.94, HBA 4, HBD 3, PSA 72.2, QED 0.73
Compound (SMILES): CCCS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CC2
InChIKey: SLCSSVAVCXUAJF-RPWUZVMVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.6, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(N)=S)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: JXWXLLVIIINQPO-SRZZPIQSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 426.53, ALogP 2.15, HBA 6, HBD 2, PSA 105.61, QED 0.38
Compound (SMILES): O=C(O)C1CCCN(CCCC=Cc2ccc(N=Nc3ccccc3)cc2)C1
InChIKey: AOZOTQVJPZKRQD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 377.49, ALogP 5.69, HBA 4, HBD 1, PSA 65.26, QED 0.47
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc21
InChIKey: ILXFYIOJPFUYGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.47, ALogP 4, HBA 5, HBD 1, PSA 83.88, QED 0.34
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCO
InChIKey: CNTXGSSSWSHGBA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 356.43, ALogP 2.68, HBA 7, HBD 2, PSA 103.26, QED 0.63
Compound (SMILES): CN1CCC[C@@H]1CC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1ccc2c(ccn2C)c1
InChIKey: OSIIUGZHTBWPNO-KJWPAHLWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 430.55, ALogP 3.17, HBA 4, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c2ccsc2n1
InChIKey: UTOOUGRNDHHJJR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 448.56, ALogP 3.47, HBA 8, HBD 3, PSA 102.07, QED 0.43
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(-c6ccno6)s5)c4)s3)ccc2C1=O
InChIKey: JCCVLAGTNBSUSM-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 534.64, ALogP 5.58, HBA 8, HBD 1, PSA 105.4, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3C(C)C)s2)cc1
InChIKey: MSZYZDGZXNAICN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by FRET based LANCE assay
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 532.69, ALogP 6.14, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cc(F)cc(F)c3)cc21
InChIKey: JCIZDQAIDHYWAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.38, ALogP 4.92, HBA 5, HBD 1, PSA 73.58, QED 0.49
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: QGQKYSJJEUMYCP-UBIXYABXSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 3659.41
Compound (SMILES): CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)C(N)=O
InChIKey: CUHJNZUJZHDHEB-AATRIKPKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 548.66, ALogP 4.76, HBA 8, HBD 1, PSA 102.01, QED 0.24
Compound (SMILES): Cl.Cl.NCC#Cc1cncc2ccccc12
InChIKey: LSALKAMQLITNQF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 182.23, ALogP 1.54, HBA 2, HBD 1, PSA 38.91, QED 0.63
Compound (SMILES): CC1=NNC(=O)C(c2c[nH]c3ccccc23)C1
InChIKey: LCLRFYMZXMFNHL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D expressed in Escherichia coli assessed as increase in cAMP levels after 60 mins by BIOMOLGREEN dye-based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 227.27, ALogP 2.15, HBA 2, HBD 2, PSA 57.25, QED 0.77
Compound (SMILES): Cc1ccccc1-c1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: CCCFPQTVEOSXNO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.51, ALogP 6.43, HBA 5, HBD 2, PSA 73.63, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(-c3ccc(O)cc3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PHJSFCUVLUXHGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 458.46, ALogP 5.33, HBA 5, HBD 1, PSA 72.19, QED 0.45
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1
InChIKey: HGSLLSJZVGUOGE-JQRITLKVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: Each assay was performed in a final volume of 20 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2) (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.01% Prionex (0.22 μM filtered, Sigma # G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at −20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at −20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 μM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) 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 400 pM. Final substrate (Ub-Rh110; Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 10 μL of 2× enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2×Ub-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 μL of 2×Ub-Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before 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 454.58, ALogP 3.2, HBA 7, HBD 3, PSA 96.17, QED 0.55
Compound (SMILES): Cn1c(-c2ccccc2Br)cc2cc(CCC(=O)O)ccc21
InChIKey: ZHBIZYWFEDHZCS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.24, ALogP 4.63, HBA 2, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): Clc1cccc(C[n+]2cccc(Cn3c4c(c5ccccc53)CCCC4)c2)c1.[Cl-]
InChIKey: FXVUSCPFFYQUBV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 30040 nM (pChEMBL 4.519999980926514)
Descriptors: MW 387.93, ALogP 5.56, HBA 1, HBD 0, PSA 8.81, QED 0.41
Compound (SMILES): N#Cc1ccccc1COc1ccc(NC(=O)c2ccncc2)cc1C#N
InChIKey: FDFYWRZFJNSRHP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.37, ALogP 3.66, HBA 5, HBD 1, PSA 98.8, QED 0.75
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)Cc4ccc(Cl)cc4)CC3)cc21
InChIKey: YVZDPMOQPJVICD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.01, ALogP 3.28, HBA 6, HBD 2, PSA 94.88, QED 0.49
Compound (SMILES): COc1nc(Cl)cnc1NS(=O)(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: SOCRPZFYIGQRFR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 402.18, ALogP 3.61, HBA 5, HBD 1, PSA 81.18, QED 0.85
Compound (SMILES): Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCO[C@H](CCN)C1
InChIKey: RRWJEHZPKOZIPI-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1866 nM (pChEMBL 5.730000019073486)
Descriptors: MW 351.45, ALogP 3.35, HBA 5, HBD 1, PSA 64.52, QED 0.76
Compound (SMILES): CCCCNc1ccc(C(=O)O)cc1NC(=O)c1cn(C(C)=O)c2ccccc12
InChIKey: DEPDPXKMPRGKFA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.44, ALogP 4.46, HBA 5, HBD 3, PSA 100.43, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)C3CCN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)C3)c2)cs1)C1CCCCC1
InChIKey: ZFKMAJWPPZNUKT-DVTWHOCZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged full length ABL1 allosteric site expressed in baculovirus expression system by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1089.66