lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(C(=S)NCc2ccc(C(F)(F)F)cc2)c1
InChIKey: DHXLYFJASXNNQV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 355.38, ALogP 4.19, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)cc(C(C)(C)C)c1
InChIKey: USUIVANRBBDKHF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 425.54, ALogP 6.9, HBA 1, HBD 1, PSA 12.03, QED 0.42
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: HUZTYZBFZKRPFG-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  12706 nM (pChEMBL 4.895999908447266)
Descriptors: MW 421.9, ALogP 3.09, HBA 5, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): Cc1ccc(C)c(-n2[nH]c3ccccc3c2=O)c1
InChIKey: WBELOCIENAAVCE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 2.94, HBA 2, HBD 1, PSA 37.79, QED 0.7
Compound (SMILES): Cc1nc(Cc2nnc(SC(C)C(=O)N3c4ccccc4NC(=O)C3(C)C)o2)cs1
InChIKey: VHWJEHGAZCRHMV-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54669 nM (pChEMBL 4.26200008392334)
Descriptors: MW 443.55, ALogP 3.67, HBA 8, HBD 1, PSA 101.22, QED 0.6
Compound (SMILES): COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(Cl)cc3C(=O)N12
InChIKey: BZTDDWBXGLJIBY-MBPYSEENSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1799 nM (pChEMBL 5.75)
Descriptors: MW 474.94, ALogP 5.05, HBA 4, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1cc(-c2ccccc2)n[nH]1
InChIKey: UHTFCSINTBZLHP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 401.45, ALogP 4.21, HBA 4, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(C)cc4)CC3)cc2CC1C
InChIKey: SWXLNLBTHNSVSB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.54, ALogP 2.8, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccccc2Cl)c1C
InChIKey: AKKLOFICWQZLJB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 375.86, ALogP 3.24, HBA 4, HBD 2, PSA 82.27, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1
InChIKey: HHCJFOCCKUSTFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 491.06, ALogP 3.46, HBA 5, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: QKLASGDQCHUAJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.5, ALogP 3.31, HBA 6, HBD 2, PSA 92.25, QED 0.65
Compound (SMILES): O=C(c1ccccc1)C1OC1c1ccccc1
InChIKey: UQGMJZQVDNZRKT-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 224.26, ALogP 3.01, HBA 2, HBD 0, PSA 29.6, QED 0.59
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2cc3ccccc3o2)n1
InChIKey: KGSKSXVYMWZNHB-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 349.35, ALogP 2.98, HBA 7, HBD 2, PSA 106.07, QED 0.59
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12
InChIKey: UDVCXTJFAHGQIZ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.26, ALogP 4.38, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(C(F)(F)F)ccc4n3CCCO)n2)ccc1Cl
InChIKey: LJKQCFCAYJHNCF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3930 nM (pChEMBL 5.406000137329102)
Descriptors: MW 525.94, ALogP 5.78, HBA 8, HBD 2, PSA 106.11, QED 0.21
Compound (SMILES): CCOC(=O)c1c2c(n(Cc3ccccc3)c1C)C(=O)C(=O)c1ccccc1-2
InChIKey: FPJGLEYOEDMWDB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 4777 nM (pChEMBL 5.320000171661377)
Descriptors: MW 373.41, ALogP 4.07, HBA 5, HBD 0, PSA 65.37, QED 0.51
Compound (SMILES): O=c1c2cc(Br)ccc2[s+]([O-])n1-c1ccccc1
InChIKey: AFELPQKOPQDMHC-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 322.18, ALogP 3.48, HBA 3, HBD 0, PSA 45.06, QED 0.64
Compound (SMILES): CCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: YTNRXSKHWJUPPW-XYOKQWHBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.26, ALogP 2.22, HBA 5, HBD 1, PSA 97.74, QED 0.35
Compound (SMILES): COc1ccc(CN2CCN(c3ccccn3)CC2)c(OC)c1
InChIKey: QQGNDQVWIIZEIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  529.43 nM (pChEMBL 6.276000022888184)
Descriptors: MW 313.4, ALogP 2.42, HBA 5, HBD 0, PSA 37.83, QED 0.85
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cc(Cl)ccc1Cl
InChIKey: HLIPVZZPGZFAPZ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC(=O)c3ccccc3)N21.O=C(O)C(F)(F)F
InChIKey: HCEWVTGTLJNZDQ-BDKDTPMBSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 505.6, ALogP 2.78, HBA 8, HBD 0, PSA 96.35, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(F)cc1
InChIKey: YSGRDPNYGMQUTB-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 = 214.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 317.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)cc1
InChIKey: ATNGVCADPFUHNZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.52, ALogP 1.87, HBA 6, HBD 1, PSA 83.88, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1cccc2cccnc12)c1cccs1
InChIKey: XDHSYBVDZZESJO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 313.41, ALogP 3.42, HBA 4, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Clc1ccc(OCCNCCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: LIYKCJILVOEYKC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 9591 nM (pChEMBL 5.019999980926514)
Descriptors: MW 275.78, ALogP 3.55, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CCn1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cn1
InChIKey: NCTRMYRUGNIJRX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 420.56, ALogP 3.9, HBA 6, HBD 1, PSA 67.98, QED 0.57
Compound (SMILES): O=C(NCCCCc1ccccc1)NC[C@@H]1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)O1
InChIKey: ZMFMXLUFGRGZSQ-NSOVKSMOSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 442.6, ALogP 5.77, HBA 2, HBD 2, PSA 50.36, QED 0.39
Compound (SMILES): COC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N
InChIKey: SZECXZKXICBCHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.27, ALogP 2.55, HBA 5, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccncc1
InChIKey: CLPXUHFRBAZGOC-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.52, ALogP 2.26, HBA 8, HBD 1, PSA 100.27, QED 0.56
Compound (SMILES): O=C(COC(=O)c1cnccn1)NCc1ccccc1
InChIKey: YSQCKQUUINZTGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.28, ALogP 0.95, HBA 5, HBD 1, PSA 81.18, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(NN=Cc2ccccc2O)nc1
InChIKey: WBHPJBOSCFRQFT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 258.24, ALogP 2.14, HBA 6, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\O
InChIKey: LSTLIORCEMTQDG-ZPHPHTNESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.31, ALogP 2.98, HBA 5, HBD 2, PSA 84.06, QED 0.58
Compound (SMILES): Br.CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O
InChIKey: IWSVSZYIGVGHCN-RYQNUWOSSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 1, PSA 45.59, QED 0.94
Compound (SMILES): COc1cc(C(=S)NCc2ccc(F)c(C)c2)ccc1O
InChIKey: IRFCUPDKVSQYCI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 2325 nM (pChEMBL 5.630000114440918)
Descriptors: MW 305.37, ALogP 3.31, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): CCOC(=O)Nc1ccc(C)cc1NC(=O)OCC
InChIKey: XVNIXHLFSZPRSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.3, ALogP 3.13, HBA 4, HBD 2, PSA 76.66, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(C3CCCCC3)nc2c1
InChIKey: XEXQEMFMAYLGIT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.34, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCCCn3c4ccccc4c(=N)c4c(C)cc(C)nc43)c2n1.Cl
InChIKey: HBKUXCGREBXUKR-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  26280 nM (pChEMBL 4.579999923706055)
Descriptors: MW 556.76, ALogP 7.93, HBA 6, HBD 2, PSA 83.34, QED 0.14
Compound (SMILES): Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cn(C)nc3C)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: CNDWHZXIJRHFSW-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 457.62, ALogP 5.93, HBA 5, HBD 0, PSA 55.2, QED 0.56
Compound (SMILES): Cc1csc(-n2sc3ccccc3c2=O)n1
InChIKey: SIAIUZRYGLHACR-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.33, ALogP 2.82, HBA 5, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: XGRJREIUXZWFGH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 443.4, ALogP 5.5, HBA 6, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: GAWCQNPYZRKFGL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.31, ALogP 2.75, HBA 6, HBD 1, PSA 87.21, QED 0.78
Compound (SMILES): COc1ccccc1C=CC(=O)C=Cc1ccccc1OC
InChIKey: RCZMPCUUTSDNAJ-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  5343 nM (pChEMBL 5.271999835968018)
Descriptors: MW 294.35, ALogP 4, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CCCOc1ccc(-c2nc(NC)c3ccccc3n2)cc1
InChIKey: ZCKSAPRSZNALFI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Dose responses of compound inhibitions on streptokinase expression and effects on viability in Group A streptococci Measured in Microorganism System Using Plate Reader - 2014-03_Inhibitor_Dose_DryPowder_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1677]
Measurement: AC50 = 31584 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 4.13, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(Cc2ccccc2)CC1
InChIKey: UKZFMKRKKHNGSN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 457.58, ALogP 2.58, HBA 6, HBD 1, PSA 61.99, QED 0.41
Compound (SMILES): CCn1c(Oc2cccc(Br)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: DTFMRGCVCJQAJX-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 17002 nM (pChEMBL 4.769999980926514)
Descriptors: MW 379.21, ALogP 2.01, HBA 7, HBD 0, PSA 71.05, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)CC(C)(C)C2
InChIKey: HMPNSVDJZAEYIL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.42, ALogP 4.39, HBA 4, HBD 0, PSA 56.26, QED 0.78
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)cc1O
InChIKey: QKYBIHYRNILZDG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.49
Compound (SMILES): COc1ccc2c3c(ccc2c1)C(O)=C(C=O)CC3
InChIKey: GWOFSYNUPGXUBF-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4285 nM (pChEMBL 5.369999885559082)
Descriptors: MW 254.28, ALogP 3.26, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCN1CCC(O)(/C=C/c2ccc(C)cc2)C(C(=O)/C=C/c2ccc(C)cc2)C1.Cl
InChIKey: SOSNCYMKWIVYBS-CKUBSENYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 389.54, ALogP 4.67, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCC2
InChIKey: BZXFRVYHKUFYBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.58, ALogP 3.3, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): Cc1cccc2c(SCC(=O)NCC3CCCO3)nc(-c3ccc(F)cc3)nc12
InChIKey: CEZNOHQWEHKPJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.5, ALogP 4.13, HBA 5, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: KTSCATDOBTVQAL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 477.63, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccncn1
InChIKey: RVJBBAQRNVSEOO-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 303.43, ALogP 2.2, HBA 4, HBD 1, PSA 53.41, QED 0.52
Compound (SMILES): CN(C)/C=N/c1ncnc2c1cnn2-c1ccc(C(F)(F)F)cn1
InChIKey: HPIBBTRLLYUCAF-ODCIPOBUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.29, ALogP 2.45, HBA 6, HBD 0, PSA 72.09, QED 0.54
Compound (SMILES): CC(=O)N(C)c1cccc(-c2ccc3nnc(C)n3n2)c1
InChIKey: WPAQLESUVYGUJZ-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9Z2
Assay: Inhibition of LIN28A (unknown origin) by FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.32, ALogP 2.08, HBA 5, HBD 0, PSA 63.39, QED 0.72
Compound (SMILES): Cc1ccc(CN2CCCCC2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: XYXSJSAUMLMZJR-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.53, ALogP 3.61, HBA 5, HBD 0, PSA 69.93, QED 0.54
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2ccccc12)c1ccc(F)cc1
InChIKey: FGIFLMVXZLPIDO-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 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 317.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCC[N+]2(C)CCCCCC2)o1.[I-]
InChIKey: HYONBGUHNSKMBO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 358.48, ALogP 1.28, HBA 4, HBD 1, PSA 79.62, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2c3ccccc3nc3c4ccccc4n(C)c23)cc(CN(CC)CC)c1O.Cl
InChIKey: MBGRQOWLEBZBCK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 509.7, ALogP 7.01, HBA 6, HBD 2, PSA 56.56, QED 0.2
Compound (SMILES): Oc1c(C(c2ccccc2)N2CCOCC2)ccc2ccccc12
InChIKey: RBAHJVKVIABDMN-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 6529 nM (pChEMBL 5.179999828338623)
Descriptors: MW 319.4, ALogP 3.97, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: YBFRWBCXSODXBV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.78, ALogP 3.49, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): CCc1cc(CC)c(/N=c2\ssnc2Cl)c(CC)c1
InChIKey: XTFSYVDXZBUFJG-PEZBUJJGSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.89, ALogP 4.78, HBA 4, HBD 0, PSA 25.25, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C(=O)O)cc1
InChIKey: BIIZMNKJYPGVSA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.27, ALogP 3.66, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): O=C(COc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: DJYWRBMCFJDFIV-RIYZIHGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.25, ALogP 1.72, HBA 6, HBD 1, PSA 106.97, QED 0.49
Compound (SMILES): C/N=C1\S/C(=C/c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1OC
InChIKey: FMZYJKYHJWRKPB-WFAMMYHVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.44, ALogP 3.89, HBA 5, HBD 0, PSA 46.83, QED 0.74
Compound (SMILES): CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC)c1
InChIKey: DYQQQAZZHIVOAU-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.6, ALogP 3.34, HBA 6, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: QSNSXXYUVFWBMF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 378.46, ALogP 4.28, HBA 7, HBD 0, PSA 65.97, QED 0.45
Compound (SMILES): NC1=C(Cl)C(=O)c2ccc(S(N)(=O)=O)cc2C1=O
InChIKey: ICJBRQPJQVOTDH-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 286.7, ALogP 0.12, HBA 5, HBD 2, PSA 120.32, QED 0.76
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.[I-]
InChIKey: VPDGOEIXZLKJNH-UHFFFAOYSA-M
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  6657 nM (pChEMBL 5.177000045776367)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): C=CCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O
InChIKey: NUQZBCWIIGXTAX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  32900 nM (pChEMBL 4.482999801635742)
Descriptors: MW 436.54, ALogP 3.22, HBA 6, HBD 1, PSA 70.57, QED 0.49
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1
InChIKey: IQMZUOSIFNPEKO-PHYDIEESSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 993.28, ALogP 0.2, HBA 21, HBD 6, PSA 329.37, QED 0.02
Compound (SMILES): Cc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cccnc1
InChIKey: BTSGSYXWDABRCF-VXLYETTFSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 5652 nM (pChEMBL 5.25)
Descriptors: MW 425.97, ALogP 5.55, HBA 5, HBD 0, PSA 38.13, QED 0.41
Compound (SMILES): CC1COCC(C)N1C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: JGYJREAOLDRIGO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 305.76, ALogP 2.63, HBA 4, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CCCCN(C(=O)c1cnccn1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: XVRBQDCTFRJRLO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 346.39, ALogP 0.77, HBA 7, HBD 2, PSA 126.97, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: ALOLHTGYDMAKED-ZSOIEALJSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 296.73, ALogP 4.11, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): COc1cc(-c2nnc(SC/C=C/c3ccccc3)n2N)cc(OC)c1OC
InChIKey: KGDYLPDROZJSPT-JXMROGBWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.49, ALogP 3.49, HBA 8, HBD 1, PSA 84.42, QED 0.46
Compound (SMILES): O=C1C=CC(=O)N1c1ccc2c(c1)C(NC(=O)C(F)(F)F)c1ccccc1-2
InChIKey: BJQXVKYWKJCRCC-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 372.3, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2cccc(Cl)c2)c2ccccc21
InChIKey: ALLXDFALYXWCMS-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 370.84, ALogP 3.99, HBA 4, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: MZTUDDKHXSNMNQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 382.51, ALogP 1.91, HBA 7, HBD 1, PSA 77.32, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)C1CCCCC1
InChIKey: ZMDPSAFTQDHXQH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.88, ALogP 5.26, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc(=O)c1O
InChIKey: XOEHJLARIPTYHM-JXMROGBWSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 297.27, ALogP 2.56, HBA 5, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(-c5ccccc5)cs4)nnc12)OCCO3
InChIKey: BZWCPMNJOQACEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 489.58, ALogP 4.82, HBA 9, HBD 1, PSA 90.64, QED 0.35
Compound (SMILES): Oc1ccccc1C=NN=Cc1c(O)ccc2ccccc12
InChIKey: PHRNPTKIRJLLDZ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 290.32, ALogP 3.7, HBA 4, HBD 2, PSA 65.18, QED 0.57
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nncn2-c2cccnc2)cc1
InChIKey: COICYIZHDQPKSF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35903 nM (pChEMBL 4.445000171661377)
Descriptors: MW 369.41, ALogP 2.18, HBA 8, HBD 1, PSA 99, QED 0.53
Compound (SMILES): CC1=NNC(=O)C1Cc1c(Cl)cccc1Cl
InChIKey: TXHQWCFMWNZIHV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 257.12, ALogP 2.66, HBA 2, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCOC(C)C)=N[C@H]1c1ccccc1
InChIKey: JPFSDXYZRFCTBE-DEOSSOPVSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 435.57, ALogP 4.45, HBA 6, HBD 1, PSA 63.16, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])o2)cc1
InChIKey: NPAJZEQRHDGSIE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 278.29, ALogP 3.3, HBA 5, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): Cc1n[nH]c2c1C(c1cnn(C)c1)C(C#N)=C(N)O2
InChIKey: RGHJCSSFQJEELF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 256.27, ALogP 0.67, HBA 6, HBD 2, PSA 105.54, QED 0.78