lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C/c3ccncc3)SC2=S)cc1
InChIKey: MQGAFEIEODXTGX-GDNBJRDFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.45, ALogP 3.49, HBA 5, HBD 0, PSA 42.43, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(C(C)C)c3C)C2=O)c1
InChIKey: ARGLRXKUMZJZEZ-YBFXNURJSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  7010 nM (pChEMBL 5.1539998054504395)
Descriptors: MW 394.48, ALogP 3.53, HBA 4, HBD 2, PSA 83.44, QED 0.6
Compound (SMILES): Cc1ccc(Sc2ccc(NC(=O)CCl)cc2)c(C)c1
InChIKey: HJPLCQSVIMOFKY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.83, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCN(CC)Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12
InChIKey: XSKHIIXXVBOHDC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.77, ALogP 3.3, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(N(C)C)cc2)cc1OC
InChIKey: AEMPSERMEQEPEV-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 330.38, ALogP 3.03, HBA 5, HBD 1, PSA 60.03, QED 0.88
Compound (SMILES): O=C(CSC1=NS(=O)(=O)c2ccccc21)Nc1ccccc1
InChIKey: AGHRALKGLMEALT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.41, ALogP 2.51, HBA 4, HBD 1, PSA 75.6, QED 0.94
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2cc3cc4ccccc4nc3s2)c1
InChIKey: RVCBOYLOEQZXCL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.43, ALogP 3.83, HBA 4, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): O=C(CSc1ccc(F)cc1)Nc1ccc(Br)cc1
InChIKey: FVYIJOAOQUTQNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.22, ALogP 4.32, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1cc(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2S(=O)(=O)CC3)ccc1O
InChIKey: PPSAGMBHHOWANP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 427.46, ALogP 2.87, HBA 7, HBD 2, PSA 116.65, QED 0.77
Compound (SMILES): O=C(COCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: SNKLTYCGHGPHBB-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 420.31, ALogP 4.32, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1cnccn1
InChIKey: YUSYNPPRPBCFPI-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 363.86, ALogP 3.53, HBA 7, HBD 1, PSA 80.66, QED 0.55
Compound (SMILES): Fc1ccc2nc(Nc3nc4c(s3)CCCC4)sc2c1
InChIKey: IFYFISZNXVWBMG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 4.51, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1cccc(Cl)c1
InChIKey: YFDVIUYECSKAOK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.92, ALogP 6.89, HBA 4, HBD 2, PSA 62.24, QED 0.15
Compound (SMILES): Nc1ccccc1Nc1ccccc1
InChIKey: NFCPRRWCTNLGSN-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 184.24, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): Cc1ccccc1-n1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O
InChIKey: PLMPKQWVNWFKBS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.4, ALogP 1.39, HBA 6, HBD 1, PSA 91.55, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc(C=O)o2)c1
InChIKey: LTBBUGCIHLPXDB-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 244.25, ALogP 2.94, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): CNc1oc(-c2ccc(Cl)cc2)nc1C#N
InChIKey: FOBQPWQGVDGQBL-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 233.66, ALogP 2.91, HBA 4, HBD 1, PSA 61.85, QED 0.87
Compound (SMILES): COc1cc2c3c(c1)/C(=C1/SC(NC(C)=O)=NC1=O)C(=O)N3C(C)(C)C=C2C
InChIKey: YRDOMFQFSOICJQ-PEZBUJJGSA-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 397.46, ALogP 2.71, HBA 5, HBD 1, PSA 88.07, QED 0.74
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCc1ccco1
InChIKey: RYCBFBPDOOLOBR-LDADJPATSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.43, ALogP 4.65, HBA 4, HBD 1, PSA 70.96, QED 0.38
Compound (SMILES): CCOc1ccccc1NC(=O)CCSc1nc2nnc(C)c-2c(N)n1-c1ccccc1Cl
InChIKey: SABLTVNQZWXAKP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483, ALogP 4.83, HBA 8, HBD 2, PSA 107.95, QED 0.27
Compound (SMILES): CC(C)Oc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: QWUYMPAGXUXOLA-LFIBNONCSA-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 = 1942 nM (pChEMBL 5.710000038146973)
Descriptors: MW 307.35, ALogP 3.69, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)N1Cc1ccccc1
InChIKey: FZAVMCIZECKVHM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.78, ALogP 2.49, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1
InChIKey: IMGBDCZKJNVLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.97, ALogP 4.1, HBA 7, HBD 2, PSA 80.48, QED 0.46
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)Nc3cccnc3)o2)cc1
InChIKey: MUJJOVYQYSVVTE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.36, ALogP 3.9, HBA 5, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): Cc1c(-c2cccc(NC(=O)c3ccco3)c2)nc2ncccn12
InChIKey: MXYVBSXWDFKDDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.34, ALogP 3.55, HBA 5, HBD 1, PSA 72.43, QED 0.63
Compound (SMILES): Cc1cccc(C2Nc3ccccc3C(=O)N2c2ccccc2)n1
InChIKey: XOMZIARGIYGRDS-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 315.38, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): COC(=O)C(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OC
InChIKey: OKPMLLDNPPMKRZ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 401.37, ALogP 2.91, HBA 8, HBD 0, PSA 114.2, QED 0.17
Compound (SMILES): CC(C)(Oc1ccc(-c2ccco2)cc1)C(=O)O
InChIKey: FVEIRTGLVWCNCX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.26, ALogP 3.19, HBA 3, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): CCCOc1ccc(N)cc1N.Cl
InChIKey: CDDYTUWCEFPNFX-UHFFFAOYSA-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 = 397.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 166.22, ALogP 1.64, HBA 3, HBD 2, PSA 61.27, QED 0.67
Compound (SMILES): CC(C)Cn1cc(C(=O)NCC2CCCO2)c2c3ccccc3n(C)c2c1=O
InChIKey: VIHNWMZSOCQWNX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.48, ALogP 3.06, HBA 5, HBD 1, PSA 65.26, QED 0.74
Compound (SMILES): CC(=O)c1ccc2c3c(cccc13)C(=O)N(CCc1ccccc1)C2=O
InChIKey: IYQGUSRVQQAKLP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.38, ALogP 3.88, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): Cc1cccc(OCc2nnc(SCn3nnc4ccccc4c3=O)o2)c1
InChIKey: YCDBNAWNULHPER-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.42, ALogP 2.81, HBA 9, HBD 0, PSA 95.93, QED 0.47
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1
InChIKey: DNALEPQAQDYUJE-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 382.44, ALogP 4.22, HBA 5, HBD 1, PSA 89.27, QED 0.64
Compound (SMILES): CN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S
InChIKey: HXHULZQVWUJWIV-PPVYKKJJSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.29, ALogP 1.09, HBA 4, HBD 1, PSA 62.55, QED 0.49
Compound (SMILES): CCCCCCn1c(=O)[nH]c2nc3cc(N)c(C)cc3nc2c1=O
InChIKey: NBZBKNQATXSMDF-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 95889 nM (pChEMBL 4.019999980926514)
Descriptors: MW 327.39, ALogP 2.1, HBA 6, HBD 2, PSA 106.66, QED 0.42
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1
InChIKey: JWQDDMNOFLXSDL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.39, ALogP 3.95, HBA 5, HBD 2, PSA 75.96, QED 0.59
Compound (SMILES): CC1=NN(c2ccc(S(=O)(=O)O)cc2C)C(=O)C1
InChIKey: AJPUJTAMBSRTEG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3986 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.29, ALogP 1.35, HBA 4, HBD 1, PSA 87.04, QED 0.82
Compound (SMILES): CCCCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21
InChIKey: STARTUSEPHAJAL-UHFFFAOYSA-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 350.45, ALogP 4.7, HBA 5, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccccc1F)N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: QYVUDFTVUORIIT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.44, ALogP 2.21, HBA 4, HBD 1, PSA 69.3, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: CBNOIGRBFUWGEN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.45, ALogP 4.45, HBA 6, HBD 1, PSA 88.37, QED 0.53
Compound (SMILES): Cc1c(O)c2c3c(cccc3c1O)C(=O)N(c1ccccc1)C2=O
InChIKey: FHUPLYMVBIGOOJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.32, ALogP 3.36, HBA 4, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1CCOc1ccccc1Cl
InChIKey: APRMNRPQKUTJHA-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.79, ALogP 3.73, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: ZNKMEDRTTCAOSU-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 358.85, ALogP 5.21, HBA 3, HBD 2, PSA 46.43, QED 0.61
Compound (SMILES): Cc1ccccc1-c1nn2c(-c3ccccc3)nnc2s1
InChIKey: JYZKKYDMIQUISY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.37, ALogP 3.83, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc(SCc2cccc3ccccc23)nc1N
InChIKey: DIONLSXNJVOXCD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 3.68, HBA 6, HBD 1, PSA 78.1, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)CN(CC(=O)O)CN1CC2
InChIKey: IVBUYYLPPROEKB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP 1.15, HBA 6, HBD 1, PSA 86.03, QED 0.89
Compound (SMILES): Nc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1
InChIKey: BFSIRHIRXMIVBW-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 259.31, ALogP 3.93, HBA 3, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): O=C(Nc1ccc2[nH]cnc2c1)c1ccco1
InChIKey: TVBFOFWDKKVDRV-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.22, ALogP 2.41, HBA 3, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): CCOC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1
InChIKey: SAYPMMRWNWIMRB-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.41, ALogP 4.22, HBA 5, HBD 1, PSA 71.78, QED 0.65
Compound (SMILES): O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc2c(c1)OCO2
InChIKey: SEQHYLZWTSGDQW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.42, ALogP 2.39, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): Cc1c(C(=O)NCc2ccoc2)oc2ccc3c(c12)C(=O)CC(C)(C)O3
InChIKey: LGRAOEWJYAIIJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.37, ALogP 4.01, HBA 5, HBD 1, PSA 81.68, QED 0.77
Compound (SMILES): Cc1cccc(-c2onc3ccc(C4(C)OCCO4)cc23)c1
InChIKey: HPRRKNLGIZNGMC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.34, ALogP 4.02, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(OCC(O)CS(=O)(=O)c2ccccn2)cc1
InChIKey: BPAVGRICVDIEBC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.45, ALogP 2.59, HBA 5, HBD 1, PSA 76.49, QED 0.87
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2.Cl
InChIKey: IKIZYJLQVZFGOJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.44, ALogP 3.81, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): O=C(OCC(F)(F)F)c1cccc(COc2ccc3ccccc3c2)c1
InChIKey: CLUPORXXUBNDNO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.33, ALogP 5.14, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccc(F)cc2)c1O
InChIKey: JCPHBSBXPBYVQO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.33, ALogP 2.57, HBA 6, HBD 3, PSA 95.59, QED 0.66
Compound (SMILES): O=C(C1=C(Nc2ccccc2)c2ccccc2S(=O)(=O)N1)c1ccccc1
InChIKey: SKIUFFVGBXNDNP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 3.64, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): O=C(Nc1nccs1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XTWZGRKXEVQUKD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.4, ALogP 4.61, HBA 4, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Cc1ccc(CCNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1
InChIKey: JMGDCZKPKPJJOJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.56, ALogP 3.87, HBA 6, HBD 1, PSA 97.07, QED 0.39
Compound (SMILES): Cc1ccc(SC(C)c2nc(-c3ccccc3)no2)cc1
InChIKey: CRPPZWJNXLEYCA-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.4, ALogP 4.9, HBA 4, HBD 0, PSA 38.92, QED 0.64
Compound (SMILES): CCC(=O)Nc1nonc1-c1nc2ccccc2n1CCC(C)C
InChIKey: WBNVDKYUZBTIEW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.39, ALogP 3.48, HBA 6, HBD 1, PSA 85.84, QED 0.75
Compound (SMILES): Clc1ccc(NCn2cncn2)nc1
InChIKey: WRZUECBLWLADJI-UHFFFAOYSA-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 209.64, ALogP 1.4, HBA 5, HBD 1, PSA 55.63, QED 0.83
Compound (SMILES): Cc1cc(OCCOc2cccc3cccnc23)cc(C)c1Cl
InChIKey: JXRQZXBZIQEWOC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.81, ALogP 4.96, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): Cc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)c(C)c1
InChIKey: ORDIKUWCJMTNKM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.35, ALogP 3.34, HBA 7, HBD 0, PSA 74.04, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl
InChIKey: YCPCDCHMTQVASB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.46, ALogP 5.18, HBA 3, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): C=C(C)CN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C12CC3CC(CC(C3)C1)C2
InChIKey: WWERMVRWSPLMPD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.61, ALogP 3.93, HBA 7, HBD 2, PSA 125.16, QED 0.63
Compound (SMILES): O=C(CC(Cc1ccccc1)c1ccco1)NCc1ccco1
InChIKey: JBQKYEOQIDGEDG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.37, ALogP 3.91, HBA 3, HBD 1, PSA 55.38, QED 0.72
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: TWZVFHIQHPMEBF-VXLYETTFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 486.57, ALogP 3.62, HBA 7, HBD 2, PSA 105.17, QED 0.43
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccccc2OCc2ccccc2)S1
InChIKey: CAHCXHIKGCIUCO-XNTDXEJSSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccccc1)CC(O)(c1ccccc1)C(F)(F)C(F)F
InChIKey: LRSCXAZTJXRCCO-VAWYXSNFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.33, ALogP 4.45, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIKey: SLYGAXINEPKSRV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.47, ALogP 4.22, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccc(Br)o1
InChIKey: HWRFRPDNARTJNC-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.2, ALogP 3.25, HBA 5, HBD 1, PSA 43.85, QED 0.89
Compound (SMILES): N#C/C(=C(/O)Oc1ccccc1)c1ccc2ccccc2n1
InChIKey: RZCSIJNJNIHYGW-OBGWFSINSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.31, ALogP 4.06, HBA 4, HBD 1, PSA 66.14, QED 0.58
Compound (SMILES): COc1ccccc1Nc1nc(NCCCN(C)C)nc(N)c1[N+](=O)[O-]
InChIKey: QEEHDVRSGWQODE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.41, ALogP 2.08, HBA 9, HBD 3, PSA 131.47, QED 0.35
Compound (SMILES): c1ccc(CSc2ccc(-c3cccnc3)nn2)cc1
InChIKey: DPXLRPNMQZSJDP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.37, ALogP 3.83, HBA 4, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1
InChIKey: ZWTIQWQXDZHYMN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.34, ALogP 3.18, HBA 4, HBD 2, PSA 94.56, QED 0.75
Compound (SMILES): Cl.Nc1ccc(N)c(C(=O)O)c1
InChIKey: IZOBPTKDAFYIDJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 152.15, ALogP 0.55, HBA 3, HBD 3, PSA 89.34, QED 0.51
Compound (SMILES): COc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cc(OC)c1OC
InChIKey: XSLGWYYZZSEJMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 480.52, ALogP 5.34, HBA 7, HBD 1, PSA 86.98, QED 0.34
Compound (SMILES): CSc1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)c1C#N
InChIKey: YWHWNHGFSBAGEA-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 366.87, ALogP 4.81, HBA 4, HBD 0, PSA 45.79, QED 0.62
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NC3CC3)sc21
InChIKey: OVFFUPYXBPPPPB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 331.83, ALogP 3.85, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCSc1nnc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)s1
InChIKey: CACIMFREAFKQBY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.31, ALogP 3.72, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(OC)cccc2OC)c(C)c1
InChIKey: IOSQXLYJVCYDKV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.44, ALogP 4.11, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): COc1ccc2nc(O)c(CN(CCO)C(=O)c3cccs3)cc2c1
InChIKey: FVYLZSMZBFMIAE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.42, ALogP 2.65, HBA 6, HBD 2, PSA 82.89, QED 0.71
Compound (SMILES): CC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: YLNHOMHFNYABBR-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 322.37, ALogP 3.58, HBA 6, HBD 0, PSA 69.9, QED 0.69
Compound (SMILES): COc1ccc(CN(C)Cc2nc(Cc3cccc(F)c3)no2)c2cccnc12
InChIKey: JBNWRZAPHBAVBQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.43, ALogP 3.99, HBA 6, HBD 0, PSA 64.28, QED 0.47
Compound (SMILES): O=C(Nc1cnc2ccccn2c1=O)c1ccc(Cl)cc1
InChIKey: OXPDWUIMEQNLBE-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 299.72, ALogP 2.6, HBA 4, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: FDEWNHZLVHMLEY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.26, ALogP 1.59, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: RALQROGOXLZPPK-AQTBWJFISA-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 421.55, ALogP 4.2, HBA 6, HBD 0, PSA 47.24, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)cc1
InChIKey: TYQUUWMOKFWKRC-MDZDMXLPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.56, ALogP 3.77, HBA 6, HBD 1, PSA 105.65, QED 0.56
Compound (SMILES): CC(C)Cc1nc2oc3c(Cl)ncnc3c2c2c1CCC2
InChIKey: KJJKBBDXEGRDQY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 301.78, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): CCN1C=C(Cc2cccs2)C2=C(C1)C(c1cccs1)C(C#N)=C(N)O2
InChIKey: YUQLCFIENJIYEV-UHFFFAOYSA-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 381.53, ALogP 4.33, HBA 6, HBD 1, PSA 62.28, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Cn3cc(C(F)(F)F)ccc3=O)cc2)c1
InChIKey: UHMUDOBQYVBXDR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.37, ALogP 4.48, HBA 3, HBD 1, PSA 51.1, QED 0.72