lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(S)[C@@H](N)C(=O)O
InChIKey: VVNCNSJFMMFHPL-VKHMYHEASA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O
InChIKey: YLFMCMWKHSDUCT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.23, ALogP 4.06, HBA 3, HBD 2, PSA 58.02, QED 0.64
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)C1
InChIKey: WHIXQFSPEDIMGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 208.65, ALogP 2.45, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(O)c(O)c1
InChIKey: XESZUVZBAMCAEJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: WJIMEKODTQDGFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 328.37, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1CCO
InChIKey: QESHSZWKJULSAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition against Cytochrome P450 3A4 prepared from baculovirus-infected insect cells using resorufin benzylether
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.75, ALogP 4.11, HBA 3, HBD 3, PSA 73.32, QED 0.64
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: RUQVXLIOJPKNCM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(C(O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: MRGVCWULZNEIIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 344.37, ALogP 1.06, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): COc1cc(C(C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
InChIKey: WGUCJULKGMTPOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 358.4, ALogP 1.71, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncco1
InChIKey: GWMQJJIAUUBGNE-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 257.33, ALogP 4.05, HBA 3, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): O=C(O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: YYZORCCDLMGZTQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 301.34, ALogP 3.75, HBA 4, HBD 1, PSA 80.4, QED 0.56
Compound (SMILES): COC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: BIKPWTFTYRRSPI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.37, ALogP 3.84, HBA 5, HBD 0, PSA 69.4, QED 0.4
Compound (SMILES): N#Cc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: JOWNZAGZZQQDKI-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 3.92, HBA 4, HBD 0, PSA 66.89, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(C(F)(F)F)o1
InChIKey: GBJNNWLWHPYARC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.33, ALogP 5.07, HBA 3, HBD 0, PSA 43.1, QED 0.5
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: DZMRAEAGLIEJDZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): CCCc1cc(C2=NC3OCCCC3S2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VIVBCFKGUVZCLT-LRDJCYRESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta expressed in CV1 cells by GAL4 transactivation assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 509.67, ALogP 5.99, HBA 6, HBD 1, PSA 77.35, QED 0.38
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCCC5)cc3)ccc21
InChIKey: NTVBAWSNQRKVKF-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPAR delta
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 463.6, ALogP 6.04, HBA 5, HBD 1, PSA 68.65, QED 0.39
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1
InChIKey: YMUYGRBBEDYUOP-HXUWFJFHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 kinase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 459.31, ALogP 4.98, HBA 3, HBD 4, PSA 93.8, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIKey: AZXGXVQWEUFULR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 647.9, ALogP 7.02, HBA 4, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: KYARBIJYVGJZLB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: RZCIEJXAILMSQK-JXOAFFINSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Compound was evaluated for the inhibition of cellular DNA polymerase (gamma)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 498.17, ALogP -2.19, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NMLMACJWHPHKGR-NCOIDOBVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at N-terminal HA epitope-tagged wild type 4 human P2Y2 receptor expressed in human 1321N1 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: PCGISRHGYLRXSR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant C-terminal GST-tagged PRMT1 (unknown origin)
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 504.5, ALogP 3.54, HBA 7, HBD 6, PSA 190.33, QED 0.23
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Stimulation of disulfide bond cross-linking formation in rat M3'(3C)-Xa receptor F92C/F550C mutant expressed in african green monkey COS7 cells by scanning densitometry
Measurement: EC50 = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIKey: AZBGLEQDAYJKBP-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 284.28, ALogP 2.37, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BARJSNBJYYNDDG-XKLVTHTNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 367.37, ALogP -0.58, HBA 9, HBD 4, PSA 139.54, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SWXXHYTUMIMRFO-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a radioligand.
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.42, ALogP -0.44, HBA 9, HBD 4, PSA 148.41, QED 0.43
Compound (SMILES): N#Cc1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RPXVIAFEQBNEAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Ability to displace binding of [3H]AMPA to recombinant human AMPA receptor Ionotropic glutamate receptor ionotropic kainate 2
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: XCYSQFHYFNWYFP-CEMXSPGASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as reduction in PGE2 formation pre-incubated for 5 mins before arachidonic acid addition and measured after 20 mins by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: VZPXDCIISFTYOM-UHFFFAOYSA-K
Target: Nucleoside triphosphate diphosphohydrolase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I415
Assay: Inhibition of rat recombinant NTPDase3 expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): Cc1ccc2ccc3ccc(C)nc3c2n1
InChIKey: IYRGXJIJGHOCFS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-CCL3 from human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC
InChIKey: LDTAHRLHGHFHKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.54, ALogP 3.96, HBA 9, HBD 0, PSA 103.44, QED 0.4
Compound (SMILES): CC(C)(S)[C@@H](N)C(=O)O
InChIKey: VVNCNSJFMMFHPL-VKHMYHEASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O
InChIKey: YLFMCMWKHSDUCT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.23, ALogP 4.06, HBA 3, HBD 2, PSA 58.02, QED 0.64
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)C1
InChIKey: WHIXQFSPEDIMGL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2736 nM (pChEMBL 5.559999942779541)
Descriptors: MW 208.65, ALogP 2.45, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(O)c(O)c1
InChIKey: XESZUVZBAMCAEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: WJIMEKODTQDGFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 328.37, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: RUQVXLIOJPKNCM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(C(O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: MRGVCWULZNEIIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 344.37, ALogP 1.06, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): COc1cc(C(C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
InChIKey: WGUCJULKGMTPOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.4, ALogP 1.71, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncco1
InChIKey: GWMQJJIAUUBGNE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 257.33, ALogP 4.05, HBA 3, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): O=C(O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: YYZORCCDLMGZTQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 301.34, ALogP 3.75, HBA 4, HBD 1, PSA 80.4, QED 0.56
Compound (SMILES): N#Cc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: JOWNZAGZZQQDKI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 282.34, ALogP 3.92, HBA 4, HBD 0, PSA 66.89, QED 0.54
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: DZMRAEAGLIEJDZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): CCCc1cc(C2=NC3OCCCC3S2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VIVBCFKGUVZCLT-LRDJCYRESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPAR delta
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 509.67, ALogP 5.99, HBA 6, HBD 1, PSA 77.35, QED 0.38
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCCC5)cc3)ccc21
InChIKey: NTVBAWSNQRKVKF-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Syrian Golden hamster PPAR delta
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 463.6, ALogP 6.04, HBA 5, HBD 1, PSA 68.65, QED 0.39
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1
InChIKey: YMUYGRBBEDYUOP-HXUWFJFHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR kinase
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 459.31, ALogP 4.98, HBA 3, HBD 4, PSA 93.8, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIKey: AZXGXVQWEUFULR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 647.9, ALogP 7.02, HBA 4, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: KYARBIJYVGJZLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: RZCIEJXAILMSQK-JXOAFFINSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 498.17, ALogP -2.19, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NMLMACJWHPHKGR-NCOIDOBVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at N-terminal HA epitope-tagged human P2Y2 receptor Y114A mutant expressed in human 1321N1 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BARJSNBJYYNDDG-XKLVTHTNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against Human recombinant Adenosine A3 receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.37, ALogP -0.58, HBA 9, HBD 4, PSA 139.54, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SWXXHYTUMIMRFO-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.42, ALogP -0.44, HBA 9, HBD 4, PSA 148.41, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Ability to displace binding of [3H]KA to recombinant human KA receptor Ionotropic glutamate receptor ionotropic kainate 2 expressed in EK 293 cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: XCYSQFHYFNWYFP-CEMXSPGASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGE2 formation pre-incubated for 5 mins before arachidonic acid addition and measured after 20 mins by ELISA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: VZPXDCIISFTYOM-UHFFFAOYSA-K
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat recombinant NTPDase1 expressed in CHO cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): Cc1ccc2ccc3ccc(C)nc3c2n1
InChIKey: IYRGXJIJGHOCFS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC
InChIKey: LDTAHRLHGHFHKP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant IKKepsilon by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.54, ALogP 3.96, HBA 9, HBD 0, PSA 103.44, QED 0.4
Compound (SMILES): CC(C)(S)[C@@H](N)C(=O)O
InChIKey: VVNCNSJFMMFHPL-VKHMYHEASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O
InChIKey: YLFMCMWKHSDUCT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.23, ALogP 4.06, HBA 3, HBD 2, PSA 58.02, QED 0.64
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)C1
InChIKey: WHIXQFSPEDIMGL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3706 nM (pChEMBL 5.429999828338623)
Descriptors: MW 208.65, ALogP 2.45, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(O)c(O)c1
InChIKey: XESZUVZBAMCAEJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: WJIMEKODTQDGFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.37, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: RUQVXLIOJPKNCM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(C(O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: MRGVCWULZNEIIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 344.37, ALogP 1.06, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): COc1cc(C(C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
InChIKey: WGUCJULKGMTPOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 1.71, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncco1
InChIKey: GWMQJJIAUUBGNE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 257.33, ALogP 4.05, HBA 3, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): O=C(O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: YYZORCCDLMGZTQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.34, ALogP 3.75, HBA 4, HBD 1, PSA 80.4, QED 0.56
Compound (SMILES): N#Cc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: JOWNZAGZZQQDKI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 282.34, ALogP 3.92, HBA 4, HBD 0, PSA 66.89, QED 0.54
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: DZMRAEAGLIEJDZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 8.0
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): CCCc1cc(C2=NC3OCCCC3S2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VIVBCFKGUVZCLT-LRDJCYRESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Syrian Golden hamster PPAR delta
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.67, ALogP 5.99, HBA 6, HBD 1, PSA 77.35, QED 0.38
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCCC5)cc3)ccc21
InChIKey: NTVBAWSNQRKVKF-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at human PPAR gamma expressed in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 463.6, ALogP 6.04, HBA 5, HBD 1, PSA 68.65, QED 0.39
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1
InChIKey: YMUYGRBBEDYUOP-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 459.31, ALogP 4.98, HBA 3, HBD 4, PSA 93.8, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIKey: AZXGXVQWEUFULR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 647.9, ALogP 7.02, HBA 4, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: KYARBIJYVGJZLB-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: RZCIEJXAILMSQK-JXOAFFINSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 498.17, ALogP -2.19, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NMLMACJWHPHKGR-NCOIDOBVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at N-terminal HA epitope-tagged human P2Y2 receptor R177A_R180A double mutant expressed in human 1321N1 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BARJSNBJYYNDDG-XKLVTHTNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.37, ALogP -0.58, HBA 9, HBD 4, PSA 139.54, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SWXXHYTUMIMRFO-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Functional activity against adenosine A1 receptor from rat atria.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.42, ALogP -0.44, HBA 9, HBD 4, PSA 148.41, QED 0.43
Compound (SMILES): N#Cc1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RPXVIAFEQBNEAX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
InChIKey: UQNAFPHGVPVTAL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2
InChIKey: YQKSNDNARJQAHP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.88, ALogP 3.35, HBA 8, HBD 3, PSA 138.62, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIKey: QTQUAHGXBLFSCH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.91, ALogP 2.96, HBA 8, HBD 3, PSA 155.33, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: XCYSQFHYFNWYFP-CEMXSPGASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 production pre-incubated for 10 mins before arachidonic acid addition and measured after 10 mins by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCC(O)CO)c(Cl)cc1NC(=O)N2
InChIKey: ZHRYDDVDLCQYQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.88, ALogP 2.32, HBA 9, HBD 4, PSA 158.85, QED 0.53
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2
InChIKey: BQPLWJRDSDNGNE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.85, ALogP 2.96, HBA 8, HBD 3, PSA 138.62, QED 0.67
Compound (SMILES): N#Cc1ncc2nc1OCCCCCOc1cc(CCCO)c(Cl)cc1NC(=O)N2
InChIKey: GHPFSYCYZJKVDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.88, ALogP 3.51, HBA 7, HBD 3, PSA 129.39, QED 0.68
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: VZPXDCIISFTYOM-UHFFFAOYSA-K
Target: Ectonucleoside triphosphate diphosphohydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35795
Assay: Inhibition of rat recombinant NTPDase2 expressed in CHO cells
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): Cc1ccc2ccc3ccc(C)nc3c2n1
InChIKey: IYRGXJIJGHOCFS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC
InChIKey: LDTAHRLHGHFHKP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of Alk5
Measurement: IC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.54, ALogP 3.96, HBA 9, HBD 0, PSA 103.44, QED 0.4
Compound (SMILES): CC(C)(S)[C@@H](N)C(=O)O
InChIKey: VVNCNSJFMMFHPL-VKHMYHEASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O
InChIKey: YLFMCMWKHSDUCT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.23, ALogP 4.06, HBA 3, HBD 2, PSA 58.02, QED 0.64
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(O)c(O)c1
InChIKey: XESZUVZBAMCAEJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: DZMRAEAGLIEJDZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 7.4
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): CCCc1cc(C2=NC3OCCCC3S2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VIVBCFKGUVZCLT-LRDJCYRESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at human PPAR gamma expressed in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 509.67, ALogP 5.99, HBA 6, HBD 1, PSA 77.35, QED 0.38
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCCC5)cc3)ccc21
InChIKey: NTVBAWSNQRKVKF-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta expressed in CV1 cells by GAL4 transactivation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.6, ALogP 6.04, HBA 5, HBD 1, PSA 68.65, QED 0.39