lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(CSC1(c2cccc3ccccc23)c2ccccc2-c2ccccc21)C(=O)O
InChIKey: MLVVICBYRJUQFB-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  27700 nM (pChEMBL 4.558000087738037)
Descriptors: MW 411.53, ALogP 5.26, HBA 3, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc([N+](=O)[O-])cc2[n+]1[O-]
InChIKey: ISINVOZDEOVJCC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12332.05 nM (pChEMBL 4.908999919891357)
Descriptors: MW 452.25, ALogP 2.57, HBA 7, HBD 2, PSA 161.19, QED 0.14
Compound (SMILES): O=C(COc1c(Cl)cccc1Cl)Oc1ccc([N+](=O)[O-])cc1
InChIKey: YGVZCUGTPCFIJD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 342.13, ALogP 3.89, HBA 5, HBD 0, PSA 78.67, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3cc4c(cc3c2C(=O)NN2CCOCC2)OCO4)cc1
InChIKey: UZVBFOVUAFFURO-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 14580 nM (pChEMBL 4.840000152587891)
Descriptors: MW 460.53, ALogP 2.68, HBA 8, HBD 1, PSA 94.17, QED 0.64
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIKey: UMBZFVVVNVWMLL-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 382.38, ALogP 1.03, HBA 7, HBD 2, PSA 111.55, QED 0.65
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIKey: YEDLKHTVQSDDAJ-QZXNFUCGSA-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  8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 641.81, ALogP 4.37, HBA 6, HBD 2, PSA 116.86, QED 0.34
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: XGJMAWVIBBKKOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 89200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 460.63, ALogP 5.07, HBA 6, HBD 1, PSA 79.7, QED 0.59
Compound (SMILES): Br.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN(CC)CC)cc1
InChIKey: SWXPHXAJGCVPTH-ZGWGUCJNSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 440.67, ALogP 5.59, HBA 4, HBD 0, PSA 40.62, QED 0.35
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1.Cl
InChIKey: ONRBOMHCSJVLRN-JQPJIWSRSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 14007 nM (pChEMBL 4.849999904632568)
Descriptors: MW 965.27, ALogP 1.28, HBA 21, HBD 5, PSA 290.99, QED 0.04
Compound (SMILES): COc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIKey: VRNITISCWSZZDN-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  60400 nM (pChEMBL 4.218999862670898)
Descriptors: MW 432.57, ALogP 4.69, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): CCCC(C)C1c2c(c(C)c(C)oc2=O)Oc2c(C)c(C)oc(=O)c21
InChIKey: IHPUAZFFJBYQJN-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  8380 nM (pChEMBL 5.077000141143799)
Descriptors: MW 344.41, ALogP 4.5, HBA 5, HBD 0, PSA 69.65, QED 0.82
Compound (SMILES): Nc1ccc(C=C2C=Cc3ccccc32)cc1
InChIKey: GISMNWZLKDONAA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 219.29, ALogP 3.84, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: WDLRUFUQRNWCPK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.42, ALogP -2.45, HBA 8, HBD 4, PSA 162.16, QED 0.34
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)cc2)cc1OCC
InChIKey: BFPKIYUTYPMKDV-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.55, ALogP 4.77, HBA 5, HBD 1, PSA 77.1, QED 0.44
Compound (SMILES): COc1ccc(Oc2nc(C)cc(C)c2S(C)(=O)=O)cc1
InChIKey: CWSWRRUTAJLONR-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.37, ALogP 2.9, HBA 5, HBD 0, PSA 65.49, QED 0.87
Compound (SMILES): O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)C1CCCCC1
InChIKey: WGWKHZIMSMZFPZ-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  76082 nM (pChEMBL 4.11899995803833)
Descriptors: MW 399.51, ALogP 3.98, HBA 4, HBD 1, PSA 48.72, QED 0.8
Compound (SMILES): Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)c1
InChIKey: MGGBJXRRTSWNMG-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 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1
InChIKey: VJEYGFIUNKNUPI-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 316.47, ALogP 3.11, HBA 3, HBD 1, PSA 40.52, QED 0.52
Compound (SMILES): COc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: QFVBGNFSFIRRBX-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 = 2995 nM (pChEMBL 5.519999980926514)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=C(COc1ccccc1F)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AEAQZZIQJZCEOK-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 333.27, ALogP 2.54, HBA 6, HBD 0, PSA 95.74, QED 0.33
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3cc[nH]cc-3n2)c(C)c1
InChIKey: HISWQINXBJMUTI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.43, ALogP 3.57, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)O
InChIKey: QEJDXMKUINUCKR-MFOYZWKCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 490.92, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): O=C(COC(=O)c1ccc[n+]([O-])c1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: NKIPVDSATFHILU-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  3984 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.7, ALogP 1.68, HBA 6, HBD 1, PSA 125.48, QED 0.29
Compound (SMILES): CCn1cc(CN2CCN(C)C(CCO)C2)c2ccccc21
InChIKey: PFYVONRGUIIHOU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.43, ALogP 2.16, HBA 4, HBD 1, PSA 31.64, QED 0.92
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc4ccccc34)c2=O)cc1
InChIKey: DMCSOBVBUJXKJS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 378.82, ALogP 4.84, HBA 5, HBD 0, PSA 53.35, QED 0.51
Compound (SMILES): C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O
InChIKey: GMLHELGUTASQCP-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 336.34, ALogP 2.72, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)c(-c2ccc(OCCN(C)C)cc2)n2ccccc12
InChIKey: AGCVPOVKAQCEKZ-UHFFFAOYSA-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  4820 nM (pChEMBL 5.316999912261963)
Descriptors: MW 370.5, ALogP 5.52, HBA 3, HBD 0, PSA 16.88, QED 0.44
Compound (SMILES): CCN1C(NCCCOC(C)C)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: YDRNLDNTYMCTTD-QRQLOZEOSA-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 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.51, ALogP 3, HBA 6, HBD 1, PSA 63.16, QED 0.56
Compound (SMILES): Cc1cccc(OCCSc2nc3ccccc3n2CCC(=O)O)c1
InChIKey: FOCAKYCVXWBREO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(CC)Cc3ccccc3)cc2)cc1
InChIKey: VNNHFJLDOVXNOG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 479.65, ALogP 3.98, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): CCc1ccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)cc1
InChIKey: VGDXLARWNKYWQJ-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 353.47, ALogP 3.02, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CC3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: KTYYVXHOAFGXSL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 370.52, ALogP 3.18, HBA 5, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c(OC)c1
InChIKey: LHVQLINMTRANAG-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.58, ALogP 3.76, HBA 5, HBD 1, PSA 84.94, QED 0.52
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Cl.[Cl-]
InChIKey: OEGQPXPIKZELFM-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54721 nM (pChEMBL 4.26200008392334)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): OCC(O)CN=C(S)NC1CCCCC1
InChIKey: DBJSCEIJVQYYEW-UHFFFAOYSA-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 232.35, ALogP 0.55, HBA 3, HBD 4, PSA 64.85, QED 0.33
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-PMFHANACSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1 kinase domain
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)cc2CC1C
InChIKey: AMRURXXIOGUNSH-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.58, ALogP 3.09, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): Oc1ccc(N=Nc2cccc(Cl)c2)cc1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: UAGOWLXKRNEDAM-OBSYWNEWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5143.65 nM (pChEMBL 5.289999961853027)
Descriptors: MW 420.9, ALogP 6.05, HBA 6, HBD 1, PSA 69.78, QED 0.4
Compound (SMILES): COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: QSFREBZMBNRGOK-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 273.29, ALogP 2.5, HBA 5, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)c2cc(N3CCOCC3)ccc21.O=C1c2ccccc2S(=O)(=O)c2cc(N3CCOCC3)ccc21
InChIKey: YPQCRZPMQUCSOO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.38, ALogP 1.9, HBA 5, HBD 0, PSA 63.68, QED 0.68
Compound (SMILES): O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C/c1cccc(Cl)c1
InChIKey: DFDIBHUZIHUSAX-KGENOOAVSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)cc1
InChIKey: XXOXFAXJMXWHSL-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 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 427.53, ALogP 2.31, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): Cl.O=C1/C(=C\c2ccc(Cl)c(Cl)c2)CN(C(=O)CCN2CCOCC2)C/C1=C/c1ccc(Cl)c(Cl)c1
InChIKey: CYXNWGGLZBUIJH-GRVJEYRUSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 554.3, ALogP 5.9, HBA 4, HBD 0, PSA 49.85, QED 0.43
Compound (SMILES): COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3nc(C)cs3)n12
InChIKey: YBAMKQFFVRKROL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 399.5, ALogP 3.7, HBA 8, HBD 1, PSA 81.41, QED 0.52
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(C(C)C)c3)c2=O)cc1
InChIKey: BFZMZQCRZNOAGD-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.84, ALogP 4.81, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: PXRYIQIOPUQBLS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 414.47, ALogP 2.57, HBA 7, HBD 2, PSA 105.14, QED 0.5
Compound (SMILES): CC(=O)Oc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: SBWHTHVHPNGIRM-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 422.54, ALogP 4.67, HBA 8, HBD 0, PSA 69.9, QED 0.24
Compound (SMILES): CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
InChIKey: SXKOCXTXIUNMEN-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 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 337.46, ALogP 3.67, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1cc(Br)c(C(C)NC(=O)c2cccc(Br)c2)cc1OC
InChIKey: UBRQJRNYSGYVLV-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 443.14, ALogP 4.72, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: PDBRKKNXTWJBKP-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 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 298.37, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: MOTHRYMOGCLAMN-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 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 274.35, ALogP 2.77, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3nccn3-c3cccc(C)c3)CC2)cc1
InChIKey: GQHPZYKPOWXUCW-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.54, ALogP 4.01, HBA 5, HBD 1, PSA 50.52, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3cccc([N+](=O)[O-])c3)sc21
InChIKey: KCNLFUHAEWMDPW-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 402.39, ALogP 3.74, HBA 7, HBD 0, PSA 99.28, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: LCYPBPWKIODAKD-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 313.36, ALogP 3.28, HBA 6, HBD 1, PSA 83.66, QED 0.48
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2CC1C
InChIKey: LIEQFRAOYCUBJU-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 433.96, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CC1=C(C(N)=O)C(c2ccccc2)n2nc(-c3ccncc3)nc2N1
InChIKey: RNDJISJXHPCBMO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.11, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): CC(=O)[O-].Cc1c2cc[n+](CCN3CCCCC3)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: KCZFREYKTLNWQR-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.51, ALogP 4.57, HBA 2, HBD 2, PSA 43.14, QED 0.52
Compound (SMILES): Cl.c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1
InChIKey: UQCIGWHFYGTONM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.52, ALogP 4.43, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(Cc2cnc(-c3ccccc3C)nc2)CC1
InChIKey: AVQYMSDSZMZIHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 393.53, ALogP 4.4, HBA 5, HBD 0, PSA 55.32, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2O
InChIKey: SRAZCUGEAYIAKK-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 227.22, ALogP 2.66, HBA 3, HBD 1, PSA 63.37, QED 0.6
Compound (SMILES): O=C(c1ccccc1)C1CCN(c2ncnc3sccc23)CC1
InChIKey: OXCBRRTZSBVNKE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 323.42, ALogP 3.79, HBA 5, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: LSWCOOVGYNLMFY-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 283.4, ALogP 4.35, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CC1=CC(C)CC(C)OC(=O)CC(c2ccc(O)cc2)NC(=O)C(Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)C(C)NC(=O)C(C)C1
InChIKey: GQWYWHOHRVVHAP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 709.68, ALogP 5.7, HBA 6, HBD 4, PSA 140.83, QED 0.2
Compound (SMILES): Fc1cccc(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: GNHBJXDWNKDKDF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 2028 nM (pChEMBL 5.690000057220459)
Descriptors: MW 279.28, ALogP 3.16, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): COc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)cc2)cc1
InChIKey: IHDTVQWTNDELLP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89213 nM (pChEMBL 4.050000190734863)
Descriptors: MW 403.55, ALogP 6.18, HBA 4, HBD 0, PSA 21.7, QED 0.37
Compound (SMILES): Cc1cc(-c2ccccc2)nc2c(Br)c(C(=O)O)nn12
InChIKey: JKWJPEBPFMSVBX-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2441 nM (pChEMBL 5.610000133514404)
Descriptors: MW 332.16, ALogP 3.17, HBA 4, HBD 1, PSA 67.49, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCCN(Cc4ccccc4)C3)cc2)cc1
InChIKey: MBBQHGNQAXUPRK-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): CNCC(O)CN(c1ccccc1)c1ccccc1
InChIKey: YENJFIYRYULCHU-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 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 256.35, ALogP 2.4, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): CCCCOC(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIKey: XXNRUBCOJRWEOM-OWBHPGMISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based assay provider high throughput dose response assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: EC50  3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 349.48, ALogP 3.62, HBA 5, HBD 0, PSA 46.61, QED 0.33
Compound (SMILES): FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
InChIKey: FHPOTBQOUBMMCI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 1 (S1P1) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.6, ALogP 4.97, HBA 3, HBD 0, PSA 31.35, QED 0.54
Compound (SMILES): Cc1ccc2nc(NC(=O)COC(=O)c3cccnc3)sc2c1
InChIKey: UWLPIPYMWKNQGO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67531 nM (pChEMBL 4.170000076293945)
Descriptors: MW 327.37, ALogP 2.8, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccccc1
InChIKey: BNLCKUOEYOMNTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 350.42, ALogP 3.84, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1
InChIKey: BAETXXNPJDZARW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) 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 465.58, ALogP 2.92, HBA 5, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(CCN2CCNC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1
InChIKey: BTXVDTFVASAZJF-IBGZPJMESA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12313 nM (pChEMBL 4.909999847412109)
Descriptors: MW 416.41, ALogP 4.78, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(Cl)cc(Cl)c1O
InChIKey: DKPUTSXUNGELDW-UQCOIBPSSA-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  65410 nM (pChEMBL 4.184000015258789)
Descriptors: MW 306.2, ALogP 3.19, HBA 4, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CCOc1ccc(Oc2c(Br)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: QKWJIBVIUGYPTI-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 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 429.31, ALogP 5.31, HBA 5, HBD 0, PSA 53.35, QED 0.53
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1ncccn1
InChIKey: FTVKANYOVYWVHC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  739 nM (pChEMBL 6.13100004196167)
Descriptors: MW 253.26, ALogP 2.45, HBA 6, HBD 1, PSA 76.2, QED 0.57
Compound (SMILES): CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ITFBYYCNYVFPKD-FMIDTUQUSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human GOAT expressed in Sf9 cell membranes assessed as reduction in ghrelin octanoylation pre-incubated for 15 mins before substrate addition and measured after 3 hrs using octanoyl-CoA and fluorescent ghrelin peptide by HPLC analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 541.74, ALogP 6.74, HBA 6, HBD 0, PSA 92.82, QED 0.39
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CCN3CCc4ccccc4C3)cc2)cc1
InChIKey: DEKZHSHBOMNVKF-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.52, ALogP 4.94, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): COc1ccc(C(CNC(=O)C(C)c2ccc3cc(OC)ccc3c2)N(C)C)cc1
InChIKey: XFYTYUXTEZXNGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92426 nM (pChEMBL 4.033999919891357)
Descriptors: MW 406.53, ALogP 4.38, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): c1cc(CNCCCN2CCOCC2)ccn1
InChIKey: BWNMZQLUQBOZKU-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.33, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YICDSLBAVQXFOF-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 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 299.35, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): CC1(C)CC(=O)N(c2ccc(NC(=O)c3ccccn3)cc2Cl)C1=O
InChIKey: VMKVEFRKXCKLPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.8, ALogP 3.28, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChIKey: ODOFDWDUSSFUMN-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 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 308.34, ALogP 4.3, HBA 6, HBD 0, PSA 86.28, QED 0.46
Compound (SMILES): N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: LEABGADKSLIYJL-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 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 427.51, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.48
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1C
InChIKey: ZRCKEEUPFRUPHS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 514.56, ALogP 1.23, HBA 10, HBD 1, PSA 150.77, QED 0.35
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-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 > 92410 nM (pChEMBL 4.033999919891357)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7