lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccccc3)CC2c2ccc([N+](=O)[O-])cc2)n1
InChIKey: MBOPZQVWRXHYQC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15600 nM (pChEMBL 4.807000160217285)
Descriptors: MW 434.41, ALogP 3.71, HBA 8, HBD 0, PSA 136.77, QED 0.43
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIKey: KOAXTNKKEUXCCW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.2, ALogP 2.82, HBA 7, HBD 1, PSA 126.55, QED 0.38
Compound (SMILES): O=c1cc(CSc2nnc(COc3ccccc3Cl)o2)nc2sccn12
InChIKey: FKJWPKBXMSIQMB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.88, ALogP 3.66, HBA 9, HBD 0, PSA 82.52, QED 0.45
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2
InChIKey: FRNKEXVVOKEGOK-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 486.48, ALogP 3.16, HBA 7, HBD 1, PSA 103.4, QED 0.57
Compound (SMILES): COCCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1
InChIKey: PBHDKSLDYQKHAM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 461.58, ALogP 3.16, HBA 8, HBD 1, PSA 91.68, QED 0.24
Compound (SMILES): CCOC(=O)c1cnc(-n2cc(C)cn2)nc1Nc1ccccc1OCC
InChIKey: QNAGXCZHPXJXHT-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 367.41, ALogP 3.29, HBA 8, HBD 1, PSA 91.16, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCC1c1nc2ccccc2s1
InChIKey: LIXYWYGLRUVSSW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 3.82, HBA 4, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): CSc1nnc(C)c(/C=C/NOCc2ccc(Cl)cc2)n1
InChIKey: JRRWZFKHAMARDU-BQYQJAHWSA-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 322.82, ALogP 3.25, HBA 6, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): O=C(NCCOc1ccccc1)c1cc2ccccc2o1
InChIKey: KJEWMCZAKAQMFB-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 281.31, ALogP 3.24, HBA 3, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): Cc1nc2cnc(Oc3cccc(Cl)c3)nc2n(C2CC2)c1=O
InChIKey: DUXRRZWTIYCGJC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.76, ALogP 3.28, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): c1ccc(-c2nc3ccccc3o2)nc1
InChIKey: WELSCYIRWKBEBZ-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 196.21, ALogP 2.89, HBA 3, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(C)cc3)nc2SCC(=O)Nc2nccs2)cc1
InChIKey: CWIBXZXADGPYFT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.56, ALogP 5.25, HBA 6, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): Br.COc1ncnc2c1N=C1CC(C)(C)CC(N)=C1S2
InChIKey: HTFIWSLRXLKDJZ-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 276.37, ALogP 2.65, HBA 6, HBD 1, PSA 73.39, QED 0.8
Compound (SMILES): O=C(CC(Sc1ccc(Br)cc1)C(=O)O)c1ccc(F)cc1
InChIKey: GMDUROWYIDFYOY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.24, ALogP 4.41, HBA 3, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NCc3ccco3)c([N+](=O)[O-])c2)cc1Cl
InChIKey: YXJHAVRFPGVYJE-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  33612 nM (pChEMBL 4.473999977111816)
Descriptors: MW 385.81, ALogP 5.01, HBA 5, HBD 2, PSA 97.41, QED 0.46
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Br)cc23)C1
InChIKey: WPNVZZJYESBSJQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.33, ALogP 2.93, HBA 6, HBD 2, PSA 100.73, QED 0.64
Compound (SMILES): CCCC(O)(CCC)C(=O)NN(C(=O)Nc1csc2c1CCCC2)c1ccccc1
InChIKey: FRBMJRJEBNPTAA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.59, ALogP 5.03, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: MSFOKCIBTDPZJK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 2.58, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): Nc1nc2c(c3c1c(=O)oc1ccccc13)CCCCC2
InChIKey: URYXWVRUZMNEGT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.33, ALogP 3.19, HBA 4, HBD 1, PSA 69.12, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIKey: RRDFNYQGQXQDCH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.51, ALogP 2.77, HBA 4, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): COc1ccc(-c2nn(C)c3sc(C(=O)NCc4ccco4)cc23)cc1OC
InChIKey: MLLILHXTVAOJDQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.46, ALogP 3.84, HBA 7, HBD 1, PSA 78.52, QED 0.53
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)c4cccnc4)cc3)nc2c1
InChIKey: KPHDVFMQPVPPDN-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): O=C(O)CCc1nn2c3ccccc3nc2n(CCN2CCCCC2)c1=O
InChIKey: CVHOFPYBBGTEFG-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 34829 nM (pChEMBL 4.460000038146973)
Descriptors: MW 369.43, ALogP 1.55, HBA 7, HBD 1, PSA 92.73, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)c1
InChIKey: FHXHQSBHNZCQAU-VQHVLOKHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 457.3, ALogP 2.49, HBA 6, HBD 1, PSA 105.92, QED 0.51
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)C1COc2ccccc2O1
InChIKey: FQMIAXMKCOWXDZ-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 454.36, ALogP 4.92, HBA 7, HBD 1, PSA 73.34, QED 0.44
Compound (SMILES): CC(=O)c1cccc(NC(=O)COc2cc3oc(=O)c(CC(C)O)c(C)c3cc2Cl)c1
InChIKey: ZEOTTYLCJGDTHS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 443.88, ALogP 3.9, HBA 6, HBD 2, PSA 105.84, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OC(F)F)cc2)n1
InChIKey: UTVPLVUQRIIVPD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.76, ALogP 2.39, HBA 6, HBD 1, PSA 98.25, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: FZWVUPGNOPOYCF-XGICHPGQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.84, ALogP 5.12, HBA 5, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): Cn1c(=O)c2cn(-c3cccc4ccccc34)cc2n(C)c1=O
InChIKey: NWPITXXIGYMABQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.34, ALogP 2.18, HBA 5, HBD 0, PSA 48.93, QED 0.54
Compound (SMILES): O=C(NC1CCCCCCC1)c1c(O)nc2ccccc2c1O
InChIKey: UZUFXRDBMNZRDM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.39, ALogP 3.49, HBA 4, HBD 3, PSA 82.45, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: WBHGYHORSKVTON-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.4, ALogP 3.61, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc(Oc2ncc3ncc(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIKey: HWPIPWZEGDERQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.4, ALogP 3.04, HBA 8, HBD 0, PSA 88.36, QED 0.5
Compound (SMILES): CC(=O)c1cc2c(cc1N=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1)OCO2
InChIKey: ISVKOBCSEZPZAI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 470.93, ALogP 4.64, HBA 6, HBD 1, PSA 94.06, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccccn2)cc1
InChIKey: VYBRUXXNPXPFGA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.56, ALogP 3.24, HBA 4, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): C=CCn1c(S)nnc1-c1cc2c(s1)CCC(CC)C2
InChIKey: DPLPWLUXCYLNCG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 305.47, ALogP 4, HBA 5, HBD 1, PSA 30.71, QED 0.68
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc21
InChIKey: ULSCXXKYZKDWDI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.59, ALogP 2.97, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccccc2)c1C
InChIKey: XUBMWKYFGUSFCT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 329.35, ALogP 2.85, HBA 5, HBD 1, PSA 85.46, QED 0.65
Compound (SMILES): Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1cccs1
InChIKey: KTRIAPGQNXVGQN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.4, ALogP 4.02, HBA 5, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): COc1ccc(/C=C/c2nc(N)nc(-c3ccccc3O)n2)cc1OC
InChIKey: QWNWJNVLIJCFEO-CSKARUKUSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.38, ALogP 3.01, HBA 7, HBD 2, PSA 103.38, QED 0.73
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: XZMTXWLIDGNVDD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1
InChIKey: RLGUYNPSVBNIDY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.51, ALogP 3.32, HBA 7, HBD 1, PSA 75.42, QED 0.63
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cncnc32)c1
InChIKey: NTKIQKLLOSUUDY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 2.91, HBA 6, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CN(C)CCn1c2ccccc2c2nc3ccc([N+](=O)[O-])cc3cc21
InChIKey: KRXYGGQSPLHKGY-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.38, ALogP 3.81, HBA 5, HBD 0, PSA 64.2, QED 0.42
Compound (SMILES): Cc1csc2ncc(C(=O)NCc3ccco3)c(=O)n12
InChIKey: PMPFMAJFPJSSMA-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.32, ALogP 1.59, HBA 6, HBD 1, PSA 76.61, QED 0.79
Compound (SMILES): CC(C)(C)c1ccccc1OCCN1CCCC1
InChIKey: FHGOJOCCKBAYLC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.38, ALogP 3.46, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Nc1nc(CSc2ccccn2)nc(Nc2ccccc2)n1
InChIKey: FHZQITVJZUMRSM-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 310.39, ALogP 2.88, HBA 7, HBD 2, PSA 89.61, QED 0.7
Compound (SMILES): COC(=O)c1c(S(N)(=O)=O)c2ccccc2n1C
InChIKey: BSGQLBGTUGJUIV-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 268.29, ALogP 0.61, HBA 5, HBD 1, PSA 91.39, QED 0.81
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)cc1
InChIKey: UQCKAVVYNFPENZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1993 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.52, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O
InChIKey: TXOQVBJZANGJTM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.89, ALogP 3.26, HBA 7, HBD 0, PSA 79.4, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(C)(C)C)c2)cc1
InChIKey: IPIZQMVAHQCGJK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.36, ALogP 3.94, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)c2cccs2)c1
InChIKey: ZSPOYUQATHVQLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.29, ALogP 3.01, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: VPSPIGPJZMEBAB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.46, ALogP 2.55, HBA 6, HBD 2, PSA 96.74, QED 0.45
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(-c4ccncc4)o3)c(=O)oc2c1
InChIKey: URQJDYDSJDZQGK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.39, ALogP 3.75, HBA 7, HBD 0, PSA 85.26, QED 0.5
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1cccc2ccccc12
InChIKey: RTYKZXSWOAWXDS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.41, ALogP 4.63, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): O=C1C(c2cc(O)c3ccccc3n2)=C(O)c2ccccc21
InChIKey: HTWRAMBFNAAKQW-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 289.29, ALogP 3.56, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(NCc2cccs2)ncn1
InChIKey: IBTUSOIVRBNGGB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.35, ALogP 4.84, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)c3cccs3)nn2)cc1OC
InChIKey: BSONOAGJIJWZHQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 372.47, ALogP 4.2, HBA 7, HBD 0, PSA 61.31, QED 0.46
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)c1cccc(Cl)c1)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: DUXFAYGNUTVKLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.16, ALogP 6.17, HBA 3, HBD 1, PSA 62.55, QED 0.47
Compound (SMILES): O=C1N=C(NCc2ccccc2)S/C1=C/c1ccc(O)cc1
InChIKey: RHKRIBIRDXKLEM-XNTDXEJSSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  11710 nM (pChEMBL 4.931000232696533)
Descriptors: MW 310.38, ALogP 3.15, HBA 4, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): N#CCCCSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIKey: RQPHADTXQUHGTR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.83, ALogP 3.72, HBA 4, HBD 1, PSA 76.68, QED 0.83
Compound (SMILES): CCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O
InChIKey: KVPUBUPWRFRTQE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.36, ALogP 0.31, HBA 8, HBD 1, PSA 113.39, QED 0.6
Compound (SMILES): CCCc1nc2oc3c(Cl)ncnc3c2c2c1CCCC2
InChIKey: GYZYKVBGDUYGFL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 301.78, ALogP 4.26, HBA 4, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: OWZIKONQTWNRKF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.35, ALogP 4.4, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=c1c2ccccc2nc2ccc(NCc3ccco3)nn12
InChIKey: AFLJNINVGDQBOC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.3, ALogP 2.45, HBA 6, HBD 1, PSA 72.43, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3ccco3)C2)c1
InChIKey: MYHLZRNJGMUGRE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.58, ALogP 3.89, HBA 6, HBD 1, PSA 109.05, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)c2nnc(O)c3ccccc23)ccc1C
InChIKey: MEVPZEUYLOMBND-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.49, ALogP 2.93, HBA 6, HBD 2, PSA 112.49, QED 0.64
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])C12CC3CC(CC(C3)C1)C2
InChIKey: MWTSSRQBQIHWBR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.43, ALogP 3.2, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc2c(c1)OCCO2
InChIKey: JNDNPBRGNBHMTR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 368.42, ALogP 2.77, HBA 7, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1cccs1
InChIKey: JSVDJDZFCCPNLJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.45, ALogP 3.16, HBA 6, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(C(=O)Nc4cccc(C#N)c4)C3)C2)cc1
InChIKey: XZWFYTOOSBTSCF-XMMPIXPASA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.5, ALogP 3.73, HBA 4, HBD 1, PSA 85.67, QED 0.82
Compound (SMILES): O=C1C=C2C[C@]3(O)COc4cc(O)ccc4C3=C2C=C1O
InChIKey: MLWIYODOURBGPI-INIZCTEOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.27, ALogP 1.62, HBA 5, HBD 3, PSA 86.99, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(c3ccc(F)cc3)CC2)nc2cc(O)ccc12
InChIKey: JXDTUVCWVHPEIQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.4, ALogP 3.71, HBA 4, HBD 1, PSA 39.6, QED 0.77
Compound (SMILES): CC(C)c1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIKey: DOQZLYHJAPRIQA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.49, ALogP 3.97, HBA 5, HBD 1, PSA 97.39, QED 0.86
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1cccs1
InChIKey: SWKQKODCYGACJG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 289.36, ALogP 2.23, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIKey: DFLRUMRQZKFKRX-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 344.41, ALogP 3.54, HBA 5, HBD 0, PSA 69.67, QED 0.56
Compound (SMILES): COc1cc(Cl)ccc1N=C(S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12
InChIKey: RORPXDNXKUJQBQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.07, ALogP 4.98, HBA 5, HBD 1, PSA 42.23, QED 0.28
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccsc2)C2=C(O)CCCC2=N1
InChIKey: DHMPJIFRFGHPSP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.46, ALogP 3.42, HBA 5, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): Cc1cc2n(n1)SC(Nc1ccc(F)cc1)N2
InChIKey: FKJFCPIPXDQLID-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 250.3, ALogP 2.65, HBA 5, HBD 2, PSA 41.88, QED 0.86
Compound (SMILES): CN(c1ccccc1)c1nc2ccsc2c(=O)s1
InChIKey: MESMPGDSDNSESV-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 274.37, ALogP 3.49, HBA 5, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): O=C1CC(N2CCOCC2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: RGIPJBFUQNKTGH-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 329.18, ALogP 1.96, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1ccc2c(c1)nc1n2CCOC1
InChIKey: ZPUANVCROPCVAG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 355.83, ALogP 3.19, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCNCC1)c1ccccc1
InChIKey: DFHHBGRWPZJXGB-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 393.51, ALogP 2.82, HBA 4, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): Cc1cnc(NC(=O)Cc2c[nH]c3ccccc23)s1
InChIKey: OPCSLLCSWLGPJK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.35, ALogP 3.11, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C1CCCc2c1cc(C(=O)NC1CCSC1=O)c(=O)n2-c1ccccc1
InChIKey: GTJCWZXNGJKVLA-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 382.44, ALogP 2.12, HBA 6, HBD 1, PSA 85.24, QED 0.88
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc2c(c1)OCO2
InChIKey: AJFCJUXKVQREAZ-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 446.53, ALogP 3.94, HBA 7, HBD 1, PSA 70.31, QED 0.44
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BLQONRUDPRMAHL-DZNDNOMISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.6, ALogP 4.58, HBA 5, HBD 2, PSA 93.73, QED 0.4
Compound (SMILES): C=C(C)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: HVEFFQCCBZFNND-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.49, ALogP 2.46, HBA 6, HBD 1, PSA 75.92, QED 0.68
Compound (SMILES): Cc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3n2CCC3)cc1.[Cl-]
InChIKey: VHZLGMFKFMEISP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.53, ALogP 4.6, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)C2(CC(C)C)C=CCN2C(=O)c2ccccc2)o1
InChIKey: ILMHCVHOTNVPAI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.46, ALogP 3.7, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCC2(CC1)OCCO2
InChIKey: JJCUKKLIDHDBEB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 1.83, HBA 6, HBD 0, PSA 73.14, QED 0.62
Compound (SMILES): CCCn1c(C)cc(=O)c2cc(NC(=O)c3cnccn3)ccc21
InChIKey: UQARCGXBFYJUNH-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 322.37, ALogP 2.76, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): COc1cc2nc(O)n3nc(-c4ccccc4)nc3c2cc1OC
InChIKey: DOCBXBUYXFDSFQ-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 322.32, ALogP 2.67, HBA 7, HBD 1, PSA 81.77, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: GIEIREADKHSEBF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 463.54, ALogP 1.8, HBA 7, HBD 2, PSA 124.89, QED 0.39
Compound (SMILES): Cc1ccsc1-c1nc(CSCC(=O)N2CCC3(CC2)OCCO3)c(C)o1
InChIKey: QRUTVCISCHPAJC-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.55, ALogP 3.62, HBA 7, HBD 0, PSA 64.8, QED 0.75