lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)cc1
InChIKey: MKWLRSLXLQYTGJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.45, ALogP 2.09, HBA 6, HBD 0, PSA 79.28, QED 0.81
Compound (SMILES): COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)C3c3cccnc3)oc12
InChIKey: QDRADAWVHBJQHB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.42, ALogP 4.21, HBA 7, HBD 1, PSA 106.01, QED 0.46
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: PVFSOXPDDZUHJE-MOSHPQCFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.91, ALogP 3.58, HBA 5, HBD 1, PSA 97.76, QED 0.63
Compound (SMILES): COc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1
InChIKey: XOMMIHLZMNIJFR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.37, ALogP 2.83, HBA 7, HBD 1, PSA 77.75, QED 0.61
Compound (SMILES): COC(=O)[C@]1(C)CC[C@@]2(C)CC[C@@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@@]4(C)CC[C@@]3(C)C2C1
InChIKey: JFACETXYABVHFD-LQSRWFAZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.65, ALogP 6.79, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N(C)Cc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1
InChIKey: WUPQSNFWLHFMRG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 463.38, ALogP 5.29, HBA 4, HBD 0, PSA 51.02, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(-c3ccccn3)no2)cc1
InChIKey: GACWELRRCMKDCW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(SCc3ccccc3)o2)SC1=S
InChIKey: LSOPXFMCYXTKBT-JYRVWZFOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.5, ALogP 3.86, HBA 6, HBD 1, PSA 70.75, QED 0.46
Compound (SMILES): c1ccc(OCCn2c(-c3ccco3)nc3ccccc32)cc1
InChIKey: YFXYPPMYYWKFQS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.35, ALogP 4.38, HBA 4, HBD 0, PSA 40.19, QED 0.55
Compound (SMILES): c1cnc(SCCOc2cccc3ccccc23)nc1
InChIKey: FZRICGVLOQVALD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.37, ALogP 3.8, HBA 4, HBD 0, PSA 35.01, QED 0.4
Compound (SMILES): Clc1ccc(Nc2nc(C3CC3)cs2)cc1
InChIKey: ZFBCAPDBULKKPX-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.75, ALogP 4.42, HBA 3, HBD 1, PSA 24.92, QED 0.87
Compound (SMILES): O=C(CSc1nc(O)cc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(F)cc1
InChIKey: DYPDDLXSYUSODN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.47, ALogP 2.85, HBA 7, HBD 3, PSA 121.28, QED 0.39
Compound (SMILES): COc1ccc2nc(N=Nc3ccc(O)c4ccccc34)sc2c1
InChIKey: AHQVSLCYCQPFFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.39, ALogP 5.58, HBA 6, HBD 1, PSA 67.07, QED 0.5
Compound (SMILES): O=C(Sc1cccc2cccnc12)c1ccccc1Br
InChIKey: SVAGCAFOMRRHDH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 344.23, ALogP 4.93, HBA 3, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c(C)c1
InChIKey: QEOYQMHKJRHLLF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.58, ALogP 4.99, HBA 6, HBD 1, PSA 64.74, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCC2CCCCC2)c1
InChIKey: JODAUPGXICTAPE-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 451.63, ALogP 3.85, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): Cc1nc(Sc2nnnn2C)c2c3c(sc2n1)CCC3
InChIKey: DVVFBWOFBXMYAZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.4, ALogP 2.16, HBA 8, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): Cn1c(-c2ccccc2O)cc2ccccc21
InChIKey: SUCHQVYFSMMIHY-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  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 223.28, ALogP 3.55, HBA 2, HBD 1, PSA 25.16, QED 0.67
Compound (SMILES): c1ccc2cc(NCNc3ccc4ccccc4c3)ccc2c1
InChIKey: WVCPMBHZPSBORV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.39, ALogP 5.47, HBA 2, HBD 2, PSA 24.06, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccc(F)cc1
InChIKey: IGCXFVOTAXQEEE-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of GSTO1: Gel-based activity-based protein profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1515, AID1974, AID2175, AID2176, AID449772, AID449773, AID463093, AID463094, AID463098, AID463101, AID463102, AID463110, AID463142]
Measurement: IC50  54 nM (pChEMBL 7.26800012588501)
Descriptors: MW 403.89, ALogP 3.98, HBA 3, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): O=[N+]([O-])c1c(NCCCO)cc(SCc2ccco2)c2nonc12
InChIKey: HLYQFJBEFRRTJU-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 350.36, ALogP 2.81, HBA 9, HBD 2, PSA 127.46, QED 0.27
Compound (SMILES): COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(Br)o1
InChIKey: MGQGRQHKERHKPL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.23, ALogP 5.11, HBA 5, HBD 1, PSA 77.5, QED 0.5
Compound (SMILES): O=C(CC(Nc1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIKey: MFRRYUANCCWHLC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 303.75, ALogP 3.48, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): COC1=C(c2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: IUVQZJLHOTZWBW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.28, ALogP 3.12, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): Oc1ccc(CNc2ccccc2F)c2cccnc12
InChIKey: IBWIAHQQJVGIDZ-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.29, ALogP 3.69, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1c2ccccc2CC1C
InChIKey: TWXZLYPACKUXHY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.35, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CC1(C)CC(=O)C=C(NNC(=O)c2ccccc2O)C1
InChIKey: KFDZBIOHUZHVNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.32, ALogP 1.9, HBA 4, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccncc1)c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: XLPILTJEDAWGFX-BJMVGYQFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.36, ALogP 4.37, HBA 3, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1
InChIKey: XHTXBXBMAWPDNT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.49, ALogP 3.82, HBA 7, HBD 1, PSA 91.56, QED 0.68
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccccc1
InChIKey: JASIFCSCZMBALM-JNIOUFIGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.4, ALogP 4.58, HBA 2, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc3ncccn3c2NC2CCCC2)o1
InChIKey: JCCDBGOKYFQKPW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.35, ALogP 3.65, HBA 5, HBD 1, PSA 55.36, QED 0.8
Compound (SMILES): CC(C)C1N=C2c3ccccc3N=C(SCC(=O)c3ccc(O)c(O)c3)N2C1=O
InChIKey: BSCRFAYYECLXQY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.47, ALogP 3.33, HBA 7, HBD 2, PSA 102.56, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: DUSWTTHAJFOFDN-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.77, ALogP 3.59, HBA 4, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1
InChIKey: IZMJMCDDWKSTTK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 273.29, ALogP 3.4, HBA 3, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): O=C(NN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl
InChIKey: AVKVIDQMZOSMPL-RIYZIHGNSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 5258 nM (pChEMBL 5.28000020980835)
Descriptors: MW 435.87, ALogP 3.5, HBA 7, HBD 2, PSA 112.78, QED 0.33
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): CC1(C)CC2=Nc3cc4c(cc3C(c3ccc(F)cc3)C2=C(O)C1)OCO4
InChIKey: JJHULZGYCISGOB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.4, ALogP 5.4, HBA 4, HBD 1, PSA 51.05, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12
InChIKey: VSCFCLMHARXISZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.33, ALogP 3.47, HBA 5, HBD 1, PSA 64.6, QED 0.75
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc3c(c2)CCCN3CCC)C(=O)NC1=S
InChIKey: CBVRNKHUXZRTLB-DTQAZKPQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 369.49, ALogP 2.66, HBA 4, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): O=C(CCl)NNc1cccc(Cl)n1
InChIKey: JOUNKUKGGKLEGV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.06, ALogP 1.42, HBA 3, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): OC(COc1ccc2c(c1)CCC2)CN1CCN(c2ccccc2F)CC1
InChIKey: OIUJUPLXFDAEBH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.47, ALogP 2.88, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): Oc1cc(-c2ccccc2)nc2c(-c3ccccc3)c(C(F)(F)F)nn12
InChIKey: YHHUDCVIWUACNU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.32, ALogP 4.79, HBA 4, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): O=C1CN(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c2ccccc2N1
InChIKey: PAUWOUMBKJXDPQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.17, ALogP 1.54, HBA 5, HBD 1, PSA 84.3, QED 0.89
Compound (SMILES): N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-LURJTMIESA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1
InChIKey: UROWRLFFVLIDRC-AQTBWJFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.89, ALogP 6.04, HBA 5, HBD 1, PSA 85.13, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC
InChIKey: GGKXPNLNHSSFDX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.56, ALogP 3.7, HBA 10, HBD 1, PSA 140.48, QED 0.43
Compound (SMILES): Cc1ccc2nc(NC(=O)CCCC(=O)O)sc2c1
InChIKey: JAEYIQNGPRGYDQ-UHFFFAOYSA-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 = 12149 nM (pChEMBL 4.920000076293945)
Descriptors: MW 278.33, ALogP 2.8, HBA 4, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)s1
InChIKey: ZNMGWIUOIBKCTG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.46, ALogP 2.96, HBA 5, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): Cc1ccc2nc3c(cc(C#N)c(=N)n3CC3CCCO3)c(=O)n2c1
InChIKey: HRKLCUBYTOPVFS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.37, ALogP 1.49, HBA 7, HBD 1, PSA 96.17, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(=O)c3cc(C(=O)N(CCCOC(C)C)Cc4ccco4)sc3c2c1
InChIKey: URIXKDVBEXJOBD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.55, ALogP 5.1, HBA 5, HBD 1, PSA 75.54, QED 0.39
Compound (SMILES): CCCC[C@H]1C[C@@H]1[C@@H]1N(P(=O)(c2ccccc2)c2ccccc2)[C@](CO)(c2ccccc2)CC12CC2
InChIKey: KTEAHLTXFFPKCF-FMQHXAFDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.64, ALogP 6.48, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CCCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1.Cl
InChIKey: SFLZQGUPTCBCLR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 400.55, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): O=C(Nn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)c1cnccn1
InChIKey: FIJGPYYANFEKGF-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.48, ALogP 2.28, HBA 7, HBD 1, PSA 100.43, QED 0.49
Compound (SMILES): CCc1ccc(-c2nc(CSCC(=O)NCc3ccco3)c(C)o2)cc1
InChIKey: QIHUKAZMXGXJAK-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 = 6432 nM (pChEMBL 5.190000057220459)
Descriptors: MW 370.47, ALogP 4.36, HBA 5, HBD 1, PSA 68.27, QED 0.64
Compound (SMILES): CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: PJYXONGMKTZDLZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.62, ALogP 3.98, HBA 5, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): O=C(O)[C@H]1CCCC[C@@H]1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: CAVIJGGXNIURPI-UWVGGRQHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.36, ALogP 3.37, HBA 6, HBD 4, PSA 128.2, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(COc2ccc3ccccc3c2)cs1
InChIKey: HPILOVFFMZYQGM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.37, ALogP 3.83, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1
InChIKey: UCDJKFZKUWJFOG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.59, ALogP 3.09, HBA 7, HBD 1, PSA 120.23, QED 0.64
Compound (SMILES): N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1
InChIKey: AWHLUXDXYLBVJW-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 499.98, ALogP 1.95, HBA 9, HBD 1, PSA 109.76, QED 0.42
Compound (SMILES): Cc1ccsc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: DDSOYQBTCXEPSQ-BQYQJAHWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.35, ALogP 4.48, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccccn1
InChIKey: LOQNFOBAMOJWIY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.26, ALogP 2.11, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)cc1
InChIKey: LXXKBDFANWWGAO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.34, ALogP 1.83, HBA 5, HBD 0, PSA 72.91, QED 0.36
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: WCJIQKGYHMAOHA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): COc1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1
InChIKey: BFPBMCYGOUABQS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni thioredoxin glutathione reductase incubated for 30 mins by DTNB assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.47, ALogP 5.16, HBA 5, HBD 2, PSA 67.27, QED 0.5
Compound (SMILES): Nc1nnc(S)n1-c1ccc(Cl)cc1
InChIKey: LFTXQTWZJPQRJA-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 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 226.69, ALogP 1.79, HBA 5, HBD 2, PSA 56.73, QED 0.73
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: IFWSEWMFXFGVRH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): O=C(Cc1cnn(-c2ccccc2)c1)c1ccc(O)c(O)c1O
InChIKey: DUNQZZMQXKCENE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.31, ALogP 2.41, HBA 6, HBD 3, PSA 95.58, QED 0.51
Compound (SMILES): Fc1ccc2[nH]c3nc4ccccc4c-3nc2c1
InChIKey: XSBHLWCNFQDDTO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.24, ALogP 3.36, HBA 2, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3
InChIKey: KVEKYRPGCDVALV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.49, ALogP 2.94, HBA 7, HBD 0, PSA 85.11, QED 0.58
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIKey: FGQGZXLTRNLSPY-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 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 453.32, ALogP 5.11, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): Cc1ncoc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: OFWUTLYOGLOZID-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.23, ALogP 1.6, HBA 7, HBD 1, PSA 111.16, QED 0.66
Compound (SMILES): COc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCC(C)C2C)c2ccccc2)c1
InChIKey: IPIOFSASIRPEHU-XQNSMLJCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.54, ALogP 4.72, HBA 4, HBD 1, PSA 64.63, QED 0.4
Compound (SMILES): O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIKey: ZMBIOAXSLWDDIF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.43, ALogP 5, HBA 7, HBD 1, PSA 86.48, QED 0.31
Compound (SMILES): CC1CCc2nc(NC(=O)C3CCCO3)sc2C1
InChIKey: IAMCBXRRTMKXSZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.37, ALogP 2.39, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CCCS(=O)(=O)c1nnnn1-c1cccc(OC)c1
InChIKey: XTHHGLXRVBPKSH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.33, ALogP 0.85, HBA 7, HBD 0, PSA 86.97, QED 0.81
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3ccc(NC(C)=O)cc3s2)c1
InChIKey: ZIHZUWORCJECAS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.39, ALogP 3.88, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F
InChIKey: AEROOYZJSKUMMV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.31, ALogP 3.32, HBA 5, HBD 1, PSA 66.02, QED 0.9
Compound (SMILES): O=C(NC(Sc1ccncn1)C(Cl)(Cl)Cl)c1ccccc1
InChIKey: WGIVTZHCAHRVCC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.67, ALogP 3.7, HBA 4, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)o1
InChIKey: OIHZZTHHVSREOS-CMDGGOBGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 416.54, ALogP 3.37, HBA 4, HBD 0, PSA 70.83, QED 0.72
Compound (SMILES): c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1
InChIKey: KNTUCFTZWOCVII-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.37, ALogP 4.03, HBA 4, HBD 1, PSA 42.74, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1
InChIKey: PTFXYYBUVZMTRO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.41, ALogP 3.83, HBA 6, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): CC(=O)C(Sc1ncnc2c1nnn2-c1ccc(F)cc1)C(=O)N(C)C
InChIKey: FSIFJWLEOJOTCN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.4, ALogP 1.49, HBA 8, HBD 0, PSA 93.87, QED 0.38
Compound (SMILES): COc1ccc(C(CCN(Cc2ccc(OC)c(OC)c2)C(=O)CCl)c2ccccc2)cc1
InChIKey: ATTHFEKWVPZFSA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3187 nM (pChEMBL 5.5)
Descriptors: MW 467.99, ALogP 5.5, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): COc1cc(C(S)=NC2CCCCC2)ccc1O
InChIKey: DCXGIVFPYWVAGY-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.38, ALogP 3.41, HBA 3, HBD 2, PSA 41.82, QED 0.5
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: MQEQOIBINLXTJW-CQSZACIVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.38, ALogP 2.12, HBA 8, HBD 1, PSA 91.16, QED 0.75
Compound (SMILES): CC(C)Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: UAKHFQAFROYGOU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.42, ALogP 4.41, HBA 6, HBD 0, PSA 73.31, QED 0.49
Compound (SMILES): CCN(CC)CCN1c2ccccc2Sc2ccc3ccccc3c21
InChIKey: VKJJBAOUCOSHBQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.52, ALogP 5.78, HBA 3, HBD 0, PSA 6.48, QED 0.58
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc3cc(OC)c(OC)cc3nc1O)N(C(=O)C1CC1)CC2
InChIKey: XUZLCWZUPJUKGS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.52, ALogP 3.86, HBA 7, HBD 1, PSA 90.35, QED 0.59
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1.[Na+]
InChIKey: OJMNTWPPFNMOCJ-UHFFFAOYSA-M
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3ccccc3C(=O)O)c3ccccc3C2=O)c1
InChIKey: OJJZKRCYYUNNFG-MOHJPFBDSA-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  22200 nM (pChEMBL 4.6539998054504395)
Descriptors: MW 569.6, ALogP 4.83, HBA 7, HBD 3, PSA 142.11, QED 0.2
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4COCC4(C)C)cc3)o2)cc1
InChIKey: QQHAYKBTHKPKQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.5, ALogP 2.75, HBA 8, HBD 1, PSA 123.86, QED 0.6
Compound (SMILES): Clc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: UOXAAZGUNGIKIX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 366.6, ALogP 4.13, HBA 5, HBD 0, PSA 61.04, QED 0.69