lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(-c2[nH]c3cc(Cl)ccc3c2Cn2ccnc2)cc1
InChIKey: ZWWZFKUJCJZOFF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 260.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 342.23, ALogP 5.39, HBA 2, HBD 1, PSA 33.61, QED 0.53
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)nc[nH]c3c2)cc1)C1(C(=O)Nc2cccc(C(F)(F)F)c2)CCC1
InChIKey: OGKWTSFTGHKPIC-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 = 310.64 nM (pChEMBL 6.510000228881836)
Descriptors: MW 506.48, ALogP 5.36, HBA 4, HBD 3, PSA 103.95, QED 0.32
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)ccc1O
InChIKey: JMUZTRWXVUDTJO-QHHAFSJGSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.17, ALogP 4.6, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC1=C(c2cccc(O)c2)[C@H](c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: JPFFAEPFVTWVBI-WMUWJOOSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): COP(=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIKey: DYGCKNCENJDFMZ-KPKJPENVSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation by measuring increase in CD3 positive cells incubated for 3 days followed by 11 days incubation post compound wash out with subsequent stimulation with IL-2 every 3 days measured after 14 days by flow cytometry
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 270.26, ALogP 3.23, HBA 4, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): COc1ccc(C(=O)CCCCN2CCc3cc(OC)c(OC)cc3C2)c(C)c1
InChIKey: DWWKGKUUDMKLDN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.52, ALogP 4.43, HBA 5, HBD 0, PSA 48, QED 0.46
Compound (SMILES): COc1ccc(-c2cc3cc(C4Nc5ccccc5C(=O)N4C)cc(C)c3oc2=O)cc1
InChIKey: RWDKPYFVKVENAZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assay
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.47, ALogP 4.97, HBA 5, HBD 1, PSA 71.78, QED 0.47
Compound (SMILES): COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1Cl
InChIKey: CEQAJYFDDUETNM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 373.74, ALogP 4.83, HBA 4, HBD 0, PSA 39.42, QED 0.6
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)s1
InChIKey: NRGDYMQEWRNYAO-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 267.36, ALogP 3.33, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Cc1ccc(C(CCNC(C)c2ccc(Cl)cc2)c2ccco2)cc1
InChIKey: PEGLORYKIOVUDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 353.89, ALogP 6.11, HBA 2, HBD 1, PSA 25.17, QED 0.55
Compound (SMILES): CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2C[C@@H]1[C@@H](C(=O)O)[C@@H]3C(=O)O
InChIKey: PXYRCOIAFZBLBN-HQJFNQTASA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human recombinant RPA70 expressed in Escherichia coli BL21 using FPA by tryptophan fluorescence quenching assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 418.53, ALogP 4.3, HBA 3, HBD 3, PSA 111.9, QED 0.59
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: JFVYUMCLAOMZHX-CYBMUJFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.41, ALogP 3.8, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCC(=O)NO)CC1
InChIKey: IVBGBXGOIUKKTI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 708.73, ALogP 8.04, HBA 6, HBD 2, PSA 97.71, QED 0.12
Compound (SMILES): COc1ccc(N2CCc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3C2)cn1
InChIKey: OIOYVDSYQKIHGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 30 mins by KinaseGlo assay
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 472.55, ALogP 2.41, HBA 7, HBD 0, PSA 91.76, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1)C(F)F
InChIKey: WITZLNUQRNWZDI-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 415.61, ALogP 5.03, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)c(C(F)(F)F)c5)c4)s3)ccc2C1=O
InChIKey: PFJZISVKUXUBJE-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 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 547.56, ALogP 6.02, HBA 5, HBD 1, PSA 79.37, QED 0.31
Compound (SMILES): COc1ccc(Nc2nc(-c3ccncc3)nc3ccc([N+](=O)[O-])cc23)cc1
InChIKey: JJRVFFACHAQQKO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 373.37, ALogP 4.35, HBA 7, HBD 1, PSA 103.07, QED 0.41
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: CXCDEWIEWDHXKL-YTFMROOWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 483.57, ALogP 5.95, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)ccn2cnnc12
InChIKey: GBCHJJDWRBUHNI-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 236.19, ALogP -0.75, HBA 6, HBD 3, PSA 116.82, QED 0.65
Compound (SMILES): N#Cc1c(Nc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)nc(=S)[nH]c1-c1ccc([N+](=O)[O-])cc1
InChIKey: XNWKZHIYJGSTHQ-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 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 509.51, ALogP 5.57, HBA 8, HBD 4, PSA 173.62, QED 0.13
Compound (SMILES): O=C(Nc1ccc(N2CCN(Cc3ccccc3O)CC2)nc1)c1ccccc1C(F)(F)F
InChIKey: BFLINSZGQJNDHH-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 456.47, ALogP 4.38, HBA 5, HBD 2, PSA 68.7, QED 0.6
Compound (SMILES): CCc1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: SMZKYNIJVSJQHD-QQTULTPQSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.63, ALogP 5.94, HBA 5, HBD 0, PSA 51.13, QED 0.3
Compound (SMILES): Cc1ccc(NCCNC(=O)c2c[nH]c3ccccc23)nn1
InChIKey: QBRSXGCGCLCREI-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 > 1000000 nM (pChEMBL 3)
Descriptors: MW 295.35, ALogP 2.11, HBA 4, HBD 3, PSA 82.7, QED 0.63
Compound (SMILES): Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4[nH]3)nc2n1
InChIKey: ALBNESBXBIORDS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.29, ALogP 4.28, HBA 5, HBD 1, PSA 58.87, QED 0.53
Compound (SMILES): O=C1N(Cc2nc3ccccc3n2CCCCO)c2cnccc2C12CC2
InChIKey: ZQLJNVLGHWONKL-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.43, ALogP 2.78, HBA 5, HBD 1, PSA 71.25, QED 0.68
Compound (SMILES): C[C@H](CO)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IVAOADXYWQWGGB-ZQBDSGMFSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
Assay: Inhibition of DHCR24-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate incorporation into newly synthesized cholesterol after 24 hrs GC/MS analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 332.53, ALogP 4.55, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): Fc1ccc(-c2c(C(F)(F)F)nc3c(-c4ccc(F)cc4)cccc3c2-c2ccc(F)cc2)cc1
InChIKey: VPWOHPAMQAAGLG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 479.42, ALogP 8.67, HBA 1, HBD 0, PSA 12.89, QED 0.24
Compound (SMILES): O=C(Nc1cc(Cl)nc(Cl)c1)OCCCCCNCc1c[nH]c2ccccc12
InChIKey: DSFLCZDOVKMNEJ-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 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 421.33, ALogP 5.38, HBA 4, HBD 3, PSA 79.04, QED 0.32
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)/N=C(\N)N[C@H]3C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]3NC(C)=O)ccc2c1
InChIKey: HHPRCUYASYWQIV-BNBPWJHPSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 544.56, ALogP -0.66, HBA 8, HBD 7, PSA 213.03, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3)nc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: JORVCCAKFHFXAP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 410.36, ALogP 5.97, HBA 5, HBD 1, PSA 80.95, QED 0.33
Compound (SMILES): Oc1cccc(-c2cncn2Cc2cc3cc(F)ccc3[nH]2)c1
InChIKey: PZMSFDYEFUPXDS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: TDO2 Enzymatic Inhibition Assay: A Standard reaction mixture (200 uL/well) containing 50 mM potassium phosphate buffer (pH 6.5), 20mM ascorbic acid (neutralized with NaOH), 200 ug/ml catalase, 10uM methylene blue, 12.5 ug/mL recombinant human IDO1 and 500 uM L-Tryptophan was added to test compound dissolved in DMSO at a determined concentration. The mixture was incubated for 1 hour at 37C and the reaction was stopped by adding 40uL/well of 30% (w/v) trichloroacetic acid. After heating at 65C for 15 min, 125uL was transferred into a well of a 96-well microplate and mixed with 125uL of 2% (w/v) p-dimethylaminobenzaldhyde in acetic acid.
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 307.33, ALogP 3.92, HBA 3, HBD 2, PSA 53.84, QED 0.6
Compound (SMILES): Cc1nc2c(N3CCNCC3)ccnc2n1CCc1cccc(Cl)c1
InChIKey: GEUYPYSKMMPMTK-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 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.87, ALogP 3.05, HBA 5, HBD 1, PSA 45.98, QED 0.78
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-NHPVNLLWSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 552.98, ALogP 5.84, HBA 6, HBD 0, PSA 58.44, QED 0.3
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4ccnc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIKey: CVHCLPDERXZSIQ-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 497.55, ALogP 5.14, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCCCC1)C(=O)O
InChIKey: FKSWJLRIKQYTFH-IUCAKERBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 245.27, ALogP 0.45, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccc(F)cc1
InChIKey: ZSHMDPCGQJPOQE-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 475.59, ALogP 3.7, HBA 6, HBD 2, PSA 82.53, QED 0.53
Compound (SMILES): Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C)n2)ncc1-c1ccnc(C(F)(F)F)c1
InChIKey: STBYUFXCJRAGIR-KBPBESRZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 458.44, ALogP 4.78, HBA 7, HBD 1, PSA 93.13, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)n1
InChIKey: OSUPNTUMBGPMEA-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 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.51, ALogP 5.81, HBA 3, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): COc1cc2nc(/C=C/c3ccncc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: WAWAEMFTNMBFGM-ONEGZZNKSA-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 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 498.61, ALogP 2.61, HBA 8, HBD 2, PSA 132.56, QED 0.46
Compound (SMILES): COc1cc2ncc(-c3cc(O)cc(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: MAOYFMWSOYFAEM-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.88, ALogP 3.94, HBA 6, HBD 1, PSA 80.9, QED 0.73
Compound (SMILES): CO[C@@H]1Cc2ccccc2C2(CCC(NCc3ccccc3)CC2)O1
InChIKey: BITTYRNNBNMMOO-QUCQDJGISA-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 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: WWOOWAHTEXIWBO-CNUKPYSBSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 complex (unknown origin) expressed in Sf9 insect cells using SGRGKGGKGLGKGGAKRHRKVLRDK-Biotin as substrate measured after 2 hrs in presence of [3H]-SAM by topcount scintillation proximity assay
Measurement: IC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 342.36, ALogP 0.37, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)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: WLLSTJGZYBYOMA-PUIZYEDGSA-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 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 928.95, ALogP -1.47, HBA 13, HBD 12, PSA 388.15, QED 0.05
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc3ncccc23)c1
InChIKey: JUXYJCOEHGYDIB-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccc(Br)cc2CN(CC(N)=O)C1=O
InChIKey: ODHLFHOOFUSWAE-VXNXHJTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-Deltorphin II from mouse FLAG-tagged delta-type opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 659.59, ALogP -0.06, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccccc5N)CC4)cc3)n2)cc1
InChIKey: URCROICJDBFHOG-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.68, ALogP 4.7, HBA 8, HBD 4, PSA 142.34, QED 0.23
Compound (SMILES): Cc1cc(-c2ccc3ccc(C(=O)c4ccc(F)c(O)c4)nc3c2)ccc1O
InChIKey: WIUVWFXHLWMQRJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.38, ALogP 4.99, HBA 4, HBD 2, PSA 70.42, QED 0.5
Compound (SMILES): COc1ccc(CCN(C)CCCN2C(=O)COc3ccccc32)cc1
InChIKey: DPSFBHZZMBXTMO-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 354.45, ALogP 2.99, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: MGCVSDUNYUBXNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.18
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: QADIHDGYZDXXBY-PLXFJCCSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 564.71, ALogP 3.99, HBA 7, HBD 4, PSA 137.32, QED 0.23
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)N/C=C/C(=O)O
InChIKey: HWKKTJQAKVPKTK-SDLBARTOSA-N
Target: Pantothenate kinase, putative (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILP4
Assay: Inhibition of pantothenate kinase in Plasmodium falciparum 3D7 trophozoites using [14C]pantothenate as substrate after 15 mins by TopCount scintillation counting method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.22, ALogP -0.92, HBA 4, HBD 4, PSA 106.86, QED 0.45
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(-c3cn(CCCO)nn3)c1)C(=O)c1ncccc1C2=O
InChIKey: GGOQUHIMSMXYCP-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 458.43, ALogP 2.62, HBA 10, HBD 1, PSA 137.41, QED 0.3
Compound (SMILES): COc1ncc(C)nc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: LLCCPSOWLYQRNM-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 348.21, ALogP 2.9, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): Cc1ccc(CNC2CCC3(CC2)O[C@@H](CCO)Cc2ccccc23)c(C)c1
InChIKey: ADELOPDOYZCDJW-REQUTJCGSA-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 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 379.54, ALogP 4.55, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1OC(C)=O
InChIKey: SCPKTCVWVMYYAV-OAOWXZOTSA-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 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 504.74
Compound (SMILES): COc1cc(CNCCC2=CCCCC2)ccc1OCc1ccccc1
InChIKey: RBVCWAULFGDWPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 351.49, ALogP 5.25, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): Nc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1
InChIKey: ATKFBNRLKAPCDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.74, ALogP 1.21, HBA 7, HBD 2, PSA 106.26, QED 0.88
Compound (SMILES): Cc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: JNFVNWDQFKSBOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 280.38, ALogP 2.68, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): CS(=O)(=O)CCc1c(CN2C(=O)C3(CC3)c3ccncc32)nc2cc(Cl)ccn12
InChIKey: TXBDQQMZDUQKIK-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.92, ALogP 2.55, HBA 6, HBD 0, PSA 84.64, QED 0.62
Compound (SMILES): CN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCC1=O
InChIKey: CNPWYCLWHBZOIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.9, ALogP 3.3, HBA 6, HBD 2, PSA 90.04, QED 0.68
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CN(Cc3c[nH]c4ccc(Cl)cc34)C2)C1
InChIKey: YVMVZNLJMQDMOS-QFIPXVFZSA-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462, ALogP 3.91, HBA 3, HBD 3, PSA 81.15, QED 0.42
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3cc(F)ccc3C2=O)CN1
InChIKey: RYWHXXFDHDENSD-HOYKHHGWSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 578.64, ALogP 3.43, HBA 6, HBD 1, PSA 81.67, QED 0.48
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](Cc4c[nH]c5ccccc45)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: AAUMZZJEGXJINE-YQTLIQRNSA-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 3698.45
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCC(=O)N[C@H](CCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: QWRCJYXCNVLMHJ-LORDJDONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human DOR expressed in CHO cell membranes assessed as inhibition of CYM51010-induced [35S]-GTPgammaS binding preincubated for 5 mins followed by CYM51010 and [35S]-GTPgammaS addition measured after 80 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1244.42
Compound (SMILES): NC1CCCC(C(=O)Nc2ccc3[nH]nc(Nc4cccc(C(F)(F)F)c4)c3c2)C1
InChIKey: OUBOVCLEIUTKRN-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 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.44, ALogP 4.78, HBA 4, HBD 4, PSA 95.83, QED 0.49
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(OC)cc3OC)n2)s1
InChIKey: FYSLUTGZWHZPCX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 using EAIYAAPFAKKK as substrate by ATP-Glo assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 357.44, ALogP 3.71, HBA 8, HBD 2, PSA 81.19, QED 0.7
Compound (SMILES): O=c1nc(OCCOc2ccccc2)ccn1-c1ccc(F)cc1
InChIKey: YLCJWEXUPWDLAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.33, ALogP 2.83, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): CCC/C(=N\NC(N)=S)c1ccc(C)cc1
InChIKey: ULZZYSJOVWPSQF-SDNWHVSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 35350 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.36, ALogP 2.33, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): CCOC(=O)CN(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)S(=O)(=O)c1cc(N2CCOCC2)cnc1OC
InChIKey: HIPAUGRGWMYAIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 670.81, ALogP 3.41, HBA 11, HBD 0, PSA 117.64, QED 0.26
Compound (SMILES): O=C(C1CCCCC1)N1CC23C4C=CC5C4C4C2C=CC4C53C1
InChIKey: YTIVXHUTKFYHMS-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 307.44, ALogP 3.26, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CN(C)c1cccc(/C=C2\SC(=O)NC2=O)c1
InChIKey: IAJFNDAYMMZYCL-YFHOEESVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 248.31, ALogP 2.08, HBA 4, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=c1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2cccc(F)c12
InChIKey: CKFRRFBJSPOEAT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 379.23, ALogP 4.13, HBA 2, HBD 2, PSA 53.09, QED 0.49
Compound (SMILES): C=C(C)[C@@H]1CCC(C)(O)C([Se]c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: QWLCRIPOQCRMKJ-UWTIGNOOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 388.39
Compound (SMILES): COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1ccccc1Cl
InChIKey: FNJFWPVQAIVGSH-FDAWAROLSA-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 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 530.03, ALogP 6.57, HBA 8, HBD 1, PSA 81.1, QED 0.26
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)c(O)c2)o1)Oc1ccc(Oc2ccccc2)cc1
InChIKey: QESJXBOIIUAABG-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 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 436.45, ALogP 4.64, HBA 9, HBD 2, PSA 114.91, QED 0.18
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)NC(=S)N3)CCCC2
InChIKey: AJVJINJDKFGAQT-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 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 355.42, ALogP 2.84, HBA 5, HBD 3, PSA 106.11, QED 0.43
Compound (SMILES): O=S(=O)(CC1CC1)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CO3)C1
InChIKey: GOGNWHCPOVLYOW-NOZRDPDXSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 467.64, ALogP 3, HBA 5, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]cc(CN(C)C)c2c1)c1ccccc1
InChIKey: NYEHNEGVMYJBRI-QPLCGJKRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.54, ALogP 4.95, HBA 5, HBD 3, PSA 86.46, QED 0.28
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4cccc(Cl)c4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: RAJALOKHLXIJGV-BIZUNTBRSA-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 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 599.14, ALogP 6.32, HBA 6, HBD 2, PSA 91.62, QED 0.14
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCSC
InChIKey: QQFRIJGYNJZXSW-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 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 372.49, ALogP 3.66, HBA 7, HBD 1, PSA 83.03, QED 0.64
Compound (SMILES): CN(C)CCNC(=O)[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: KXYMOVSEAHKZNO-FPOVZHCZSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.49, ALogP 2.28, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): CN(CCCNS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIKey: PDUZVDHILNOQIA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 352.89, ALogP 3.14, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(N3CCNCC3)cc2)c2ccsc2n1
InChIKey: FHYSIHGDJOWCFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by Hotspot assay
Measurement: IC50 = 81.54 nM (pChEMBL 7.090000152587891)
Descriptors: MW 434.53, ALogP 3.13, HBA 8, HBD 4, PSA 110.86, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)cc1
InChIKey: VKOFOXNLTIKFHE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc6c(c5)OCCO6)c4)s3)ccc2C1=O
InChIKey: CNGZPZNJXOICKL-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 519.6, ALogP 4.63, HBA 7, HBD 1, PSA 97.83, QED 0.41
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc2ccccc12)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VNDYJIAVQNOQLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 160.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 670.2, ALogP 3.98, HBA 10, HBD 5, PSA 207.44, QED 0.06
Compound (SMILES): CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(O)cc(O)c4)ccc32)cc1)C(=O)O
InChIKey: UOJSIASZWVFVHS-ONEGZZNKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 521.59, ALogP 4.76, HBA 8, HBD 3, PSA 118.22, QED 0.24
Compound (SMILES): COc1cccc2c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c3ccccc3nc12
InChIKey: NTAZCBOERHQPJJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 459.51, ALogP 5.78, HBA 5, HBD 3, PSA 105.92, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3cc(Cl)c4ccccc4n3)CC1)C2
InChIKey: BVFGAYMRQISRKU-YBFXNURJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.98, ALogP 5.48, HBA 5, HBD 0, PSA 51.66, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(C(=O)C(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c(C)c1
InChIKey: QQOWDVVBPCNXMJ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of biotinylated 16mer Nrf2 peptide binding to human human Keap1 Kelch domain expressed in Escherichia coli BL21 (DE3) by SPR assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 507.53, ALogP 5.4, HBA 5, HBD 2, PSA 100.54, QED 0.33
Compound (SMILES): NC(CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccc(F)cc2C1
InChIKey: WZHIVIJNGGDJEB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 522.57, ALogP 3.6, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): COc1ccc2[nH]cc(C3CC(C)=NNC3=O)c2c1
InChIKey: OWIUZFMJPDXTPL-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 257.29, ALogP 2.16, HBA 3, HBD 2, PSA 66.48, QED 0.87
Compound (SMILES): COc1cccc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)c1
InChIKey: LNEJMGHEKJARHP-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 421.5, ALogP 6.13, HBA 6, HBD 2, PSA 82.86, QED 0.39
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(N3CCC3)nccc12
InChIKey: USUOTMKWCDBRGI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 253.3, ALogP 2.93, HBA 3, HBD 1, PSA 41.15, QED 0.76
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCC(=O)N(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](c7ccc8ccncc8c7)CC[C@@H]65)C4)c3C2=O)C1=O
InChIKey: XJIWJPHEXUSFLF-ZSXKPDGPSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 934.19, ALogP 7.5, HBA 11, HBD 1, PSA 156.91, QED 0.09
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)cc2cc(CCC(=O)O)ccc21
InChIKey: SPEOIBQTTZVEEF-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 313.78, ALogP 4.52, HBA 2, HBD 1, PSA 42.23, QED 0.77