lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CN2CCc3cc4c(cc3C2C)OCCCO4)cc1C
InChIKey: BZLOYVQMXSFNOP-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 380.49, ALogP 4.02, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nn1cnc2ccccc2c1=O
InChIKey: XAKSXGZSKCFCQP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.74, ALogP 2.44, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): O=C(Nc1ncccc1O)c1c(O)nc2ccccc2c1O
InChIKey: WFBZVTNERBMNAV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 297.27, ALogP 2, HBA 6, HBD 4, PSA 115.57, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: YEZSKJWFSABQFX-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 314.34, ALogP 1.89, HBA 4, HBD 0, PSA 62.99, QED 0.87
Compound (SMILES): Cn1c(C(=O)N2CCC(C(N)=O)CC2)cc2cc(Cl)ccc21
InChIKey: FFCSJSLKDCBFQM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 319.79, ALogP 2.17, HBA 3, HBD 1, PSA 68.33, QED 0.92
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c2c(c1)OCO2
InChIKey: OJCPQQPFBYFRBO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 358.35, ALogP 2.07, HBA 8, HBD 1, PSA 113.03, QED 0.81
Compound (SMILES): COC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: PPFSIISDLIQSBY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.32, ALogP 5.65, HBA 4, HBD 0, PSA 41.9, QED 0.51
Compound (SMILES): CCCC(=O)NCc1ccccc1Cl
InChIKey: UYUNLPUCQIXOCX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 36259.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 211.69, ALogP 2.76, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)NCc3cccs3)n2)cc1OC
InChIKey: DNYVQIAEDKAFGE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.41, ALogP 1.74, HBA 8, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccc(Cl)cc1)c1c(O)nc3n(c1=O)CCS3)CCS2
InChIKey: XLDKWDOFGNUSAO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 462.94, ALogP 2.26, HBA 10, HBD 2, PSA 110.24, QED 0.57
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)c2cc3c(O)nc4ccccc4c3n2C)C1
InChIKey: HMTNZOGZNYHIEQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y1: cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1697 (Screening assay (NPY-Y1 agonists).)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 394.52, ALogP 3.53, HBA 5, HBD 2, PSA 70.39, QED 0.65
Compound (SMILES): CC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C
InChIKey: GDHHNKUNAYRGOI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.27, ALogP 2.31, HBA 6, HBD 1, PSA 119.52, QED 0.52
Compound (SMILES): CCOC(=O)c1c(Cc2ccccc2)c[nH]c1C
InChIKey: BJXYJZMTFIJWOE-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 243.31, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIKey: QITZZAKZEOZKFK-JXMROGBWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.49, ALogP 2.33, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): O=C(O)c1ccc(CSc2nc3n(n2)C(c2cccs2)C2=C(O)CCCC2=N3)cc1
InChIKey: KFLJRQXOUAEWKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.53, ALogP 5, HBA 8, HBD 2, PSA 100.6, QED 0.54
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2c(C)nc3ccccn23)c1
InChIKey: HXPLNKYGQPETFS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.55, ALogP 5.14, HBA 6, HBD 0, PSA 47.59, QED 0.35
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2c(c1)OCO2
InChIKey: FGZGUAQKFFZJJA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 448.45, ALogP 1.23, HBA 8, HBD 1, PSA 120.47, QED 0.66
Compound (SMILES): CCc1nc(NCC2CCCN2CC)c2nnn(Cc3ccccc3F)c2n1
InChIKey: KVPIAVWXUXBJKC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.48, ALogP 2.87, HBA 7, HBD 1, PSA 71.76, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1
InChIKey: HNHBLOGILCNDBH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.51, ALogP 2.08, HBA 6, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: RHULFKZWEXZETA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.83, ALogP 3.57, HBA 4, HBD 0, PSA 49.62, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)CCSc1nnc(-c2ccc(O)cc2)o1
InChIKey: KQEPPFTWQCUNID-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.42, ALogP 3.57, HBA 7, HBD 2, PSA 97.48, QED 0.61
Compound (SMILES): O=c1c2oc3ccccc3c2ncn1Cc1ccc(F)cc1
InChIKey: QGKGTSASQSESAR-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 294.29, ALogP 3.33, HBA 4, HBD 0, PSA 48.03, QED 0.57
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc2c(c1)OCO2
InChIKey: YQZOINRTUOVWGH-WTKPLQERSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 231.21, ALogP 1.73, HBA 5, HBD 0, PSA 57.12, QED 0.55
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIKey: XHMUSGJAKKZYRZ-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 417.49, ALogP 1.66, HBA 6, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)NCc2ccc(Cl)cc2)CC1
InChIKey: JVSDLAHAGHHQDG-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 373.88, ALogP 3.77, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1cc(OC)cc(-c2cc(N)n(S(=O)(=O)Cc3ccccc3)n2)c1
InChIKey: BKBHPPSDMMWLGC-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 373.43, ALogP 2.53, HBA 7, HBD 1, PSA 96.44, QED 0.71
Compound (SMILES): CCN1C(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)SC1=Nc1ccccc1OC
InChIKey: MGIYTZWSQVRRQJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 80800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 427.48, ALogP 3.37, HBA 6, HBD 2, PSA 108.3, QED 0.73
Compound (SMILES): NCCCNC(=O)c1cc2ccccc2[nH]1
InChIKey: QJEIKIAGFQKZGA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.27, ALogP 1.25, HBA 2, HBD 3, PSA 70.91, QED 0.67
Compound (SMILES): CCOC(=O)CC(NS(=O)(=O)c1ccc2ncc(C(=O)O)c(O)c2c1)c1ccc(OCC)c(OC)c1
InChIKey: VAJSNFCQMQFFCW-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 518.54, ALogP 3.02, HBA 9, HBD 3, PSA 161.35, QED 0.32
Compound (SMILES): CCOc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: KMQIYGBEGPWIJH-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 267.28, ALogP 3.25, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): Cl.c1ccc(C2NCc3ccccc3-n3cccc32)cc1
InChIKey: WJQCRSLBRJPOQJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.34, ALogP 3.67, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2ccccc2)[C@H]1CCCO
InChIKey: PIUWDTZDUICJMW-MPCDZSKCSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 435.52, ALogP 3.63, HBA 5, HBD 3, PSA 96.47, QED 0.48
Compound (SMILES): Cc1csc(SCC(=O)Nc2ccc(Cl)cn2)n1
InChIKey: KPVDBHRTXOFQDK-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 1537 nM (pChEMBL 5.809999942779541)
Descriptors: MW 299.81, ALogP 3.23, HBA 5, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): Cc1cccc(CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1
InChIKey: KJBNRQLXRRCLQF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.54, ALogP 4.91, HBA 6, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): Cc1ccc(C)c(OCCn2cc(/C=C(/C#N)C(=O)NCC3CCCO3)c3ccccc32)c1
InChIKey: KIWJGDMDRPTPRV-QNGOZBTKSA-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 443.55, ALogP 4.54, HBA 5, HBD 1, PSA 76.28, QED 0.41
Compound (SMILES): CC(C)c1ccc(Nc2ncccc2C#N)cc1
InChIKey: NQYBRPGFHNSPPI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 237.31, ALogP 3.82, HBA 3, HBD 1, PSA 48.71, QED 0.88
Compound (SMILES): O=C(CSc1ccccc1)NC1CCCCCC1
InChIKey: OERILUXYVNYSEL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.41, ALogP 3.62, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): N=C(NOC(=O)Oc1ccccc1)c1ccc(Br)cc1
InChIKey: RESNRPUCGQVYSH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.16, ALogP 3.49, HBA 4, HBD 2, PSA 71.41, QED 0.29
Compound (SMILES): O=S(=O)(NCC(c1ccccc1)N1CCC(O)CC1)c1ccc(Cl)cc1
InChIKey: COIJUSSXEUXOIN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.92, ALogP 2.82, HBA 4, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): c1ccc2c(c1)nc(Nc1ccc3c(c1)OCO3)c1nnnn12
InChIKey: DLYZCGSZIJESRN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.29, ALogP 2.14, HBA 8, HBD 1, PSA 86.46, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1
InChIKey: UHYRXGRCXHLVPA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 303.36, ALogP 4.61, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1ccc(-c2c3c(nc4sc5c(O)nc(C)nc5c24)CCC3)cc1
InChIKey: QPILCAPDQVLDHF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.44, ALogP 4.42, HBA 6, HBD 1, PSA 68.13, QED 0.57
Compound (SMILES): COc1cccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1
InChIKey: WHNNTTMERJKMAC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.54, ALogP 4.06, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)NCCc1ccc(Cl)cc1
InChIKey: CLTRFBAGGWHJIK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.89, ALogP 2.19, HBA 5, HBD 2, PSA 101.57, QED 0.71
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: QCDJENTUMCYGBV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 498.56, ALogP 3.82, HBA 8, HBD 4, PSA 150.42, QED 0.27
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)oc2ccc(Br)cc12
InChIKey: VZDLAFDUFKJDIJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.35, ALogP 5.74, HBA 5, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: NZHASZHHLNTTAC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.39, ALogP 4.92, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1
InChIKey: YWYLGHIMYAFGNM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.55, ALogP 5.61, HBA 5, HBD 2, PSA 67.16, QED 0.42
Compound (SMILES): Clc1ccccc1/C=C/c1nc(-c2ccccn2)no1
InChIKey: ZYNZRUUDUQVLNF-CMDGGOBGSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1537 nM (pChEMBL 5.809999942779541)
Descriptors: MW 283.72, ALogP 3.96, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): CCCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIKey: KKOMUVNQHDISIW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.28, ALogP 2.13, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(Cl)c1
InChIKey: QKPAYWIBYNUTPA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.87, ALogP 4.78, HBA 5, HBD 0, PSA 54.5, QED 0.62
Compound (SMILES): COc1ccc(NC(=S)SC)cc1OC
InChIKey: BJMUREXLSZHDJD-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 243.35, ALogP 2.76, HBA 4, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(SCc2ncc(-c3ccccc3)o2)cc1
InChIKey: DYBUCUJMJZSHFV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.41, ALogP 4.59, HBA 4, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(S)n1N
InChIKey: VGXCLIIWEODMDP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.38, ALogP 0.24, HBA 7, HBD 2, PSA 77.04, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1
InChIKey: ZSMDWSCUKJKCDK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.03, ALogP 2.83, HBA 4, HBD 2, PSA 81.75, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1ccc(Br)o1)NC12CC3CC(CC(C3)C1)C2
InChIKey: WCAKCZSHXFMSCY-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 381.27, ALogP 2.86, HBA 3, HBD 2, PSA 71.34, QED 0.84
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1
InChIKey: CBXVSNAYNRZZDC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.38, ALogP 1.63, HBA 6, HBD 2, PSA 114.71, QED 0.58
Compound (SMILES): CN(C)/C=C1\C(=O)N(c2ccc(Cl)c(Cl)c2)CS1(=O)=O
InChIKey: GHJYOSHDVYPOKA-IZZDOVSWSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.21, ALogP 2.12, HBA 4, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CCCn1c(/C=C/c2cc[n+](C)cc2)nc2ccccc21.[I-]
InChIKey: QDADXIMYMVXBMZ-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.38, ALogP 3.44, HBA 2, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): Cc1ccc2oc(=O)n(CCCOc3ccccc3)c2c1
InChIKey: QOBOEONCHRJOMD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.33, ALogP 3.37, HBA 4, HBD 0, PSA 44.37, QED 0.67
Compound (SMILES): COc1cccc(Nc2nc(-c3sc(N)nc3C)cs2)c1
InChIKey: RKQANLPLHCTTLJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 318.43, ALogP 3.91, HBA 7, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): O=C(c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: PIWSXCDYJZKBOA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  57640 nM (pChEMBL 4.238999843597412)
Descriptors: MW 479.49, ALogP 5.08, HBA 4, HBD 3, PSA 120.77, QED 0.3
Compound (SMILES): COc1cccc(CCNC(=O)CC2C(=O)NCCN2CC(C)(C)C)c1
InChIKey: NBYVGOCLSKVOIW-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 361.49, ALogP 1.59, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): COc1ccccc1Nc1ncnc2ccccc12
InChIKey: HCHQXZOGWZYCJZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 3.38, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)OCCCNC1=NS(=O)(=O)c2ccccc21
InChIKey: WQDDMUNHEHZRDL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.42, ALogP 2.28, HBA 5, HBD 1, PSA 84.83, QED 0.65
Compound (SMILES): CC(C)c1cc(-c2cc(C(=O)NCc3ccccc3)on2)nc(NCC2CC2)n1
InChIKey: MHDIEQPMPLCUOU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.48, ALogP 4.01, HBA 6, HBD 2, PSA 92.94, QED 0.6
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: IKTDMTTUDKIFPX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.43, ALogP 3.17, HBA 10, HBD 1, PSA 159.44, QED 0.26
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCCCn1ccnc1
InChIKey: JVWCJSXOEPZABB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.42, ALogP 3.99, HBA 6, HBD 1, PSA 79.67, QED 0.51
Compound (SMILES): CCN(CC)P(c1n(C)cc[n+]1C)N(CC)CC.[I-]
InChIKey: UUIWMHHILBBHBC-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 271.37, ALogP 1.47, HBA 3, HBD 0, PSA 15.29, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: FSZYYJWKXFSRKU-DHZHZOJOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.55, ALogP 2.96, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): CSc1nsc(SCC(=O)Nc2cc(C(=O)O)ccc2C)n1
InChIKey: BQRJSSJPAIRXOK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 355.47, ALogP 3, HBA 7, HBD 2, PSA 92.18, QED 0.77
Compound (SMILES): COc1cccc(Oc2ccc(N)cc2)c1
InChIKey: MNHIVXZAHWHPHI-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 215.25, ALogP 3.07, HBA 3, HBD 1, PSA 44.48, QED 0.8
Compound (SMILES): CC1(C)C([N+](=O)[O-])C(c2ccc(F)cc2)NC(c2ccc(F)cc2)C1[N+](=O)[O-]
InChIKey: OLWNCVCXQCBLHB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.37, ALogP 3.67, HBA 5, HBD 1, PSA 98.31, QED 0.63
Compound (SMILES): Cc1csc(NC(=O)NCC2CCCC(CNC(=O)Nc3nc(C)cs3)C2)n1
InChIKey: SBVXQGREAPVGJC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.58, ALogP 3.97, HBA 6, HBD 4, PSA 108.04, QED 0.56
Compound (SMILES): CC(C)OC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: ZCVMZKJUMQLWFI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.41, ALogP 2.91, HBA 7, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(NCc3ccccc3)nc2c1
InChIKey: MAXFHYBKADLJQE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.31, ALogP 3.48, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: MQEIINXDSUUUBD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.81, ALogP 4.61, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: BZWWDMZKTIVDMB-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 515.1, ALogP 3.37, HBA 6, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: NMSHAVNWUQUBMP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 418.47, ALogP 3.05, HBA 6, HBD 0, PSA 106.82, QED 0.41
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1.Cl
InChIKey: DACYYDPFJUQBTA-QRYUOLHUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 940.12, ALogP -1.04, HBA 22, HBD 6, PSA 322.5, QED 0.04
Compound (SMILES): O=c1sc(N2CCN(c3ccc(F)cc3)CC2)nc2ccsc12
InChIKey: QDQUILKGBOPZRZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.44, ALogP 3.18, HBA 6, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): Cc1cc(C)cc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIKey: HEIULWWBKXYCRU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.37, ALogP 2.52, HBA 5, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): CC(C)CCNC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: XKVUBIILHBLNSD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.51, ALogP 3.13, HBA 4, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Cl)cc2)n(CCOC(=O)c2ccc(Cl)cc2)n1
InChIKey: SYUOKICOGMLPFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.28, ALogP 4.61, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): O=C(O)COCC(=O)NCc1csc2ccccc12
InChIKey: NGXURWKJKRHFAH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 279.32, ALogP 1.62, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): O=C(CCc1ccccc1)Nc1ncc2c(n1)CCCC2=O
InChIKey: YIOOOLUQDWRZNP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.34, ALogP 2.57, HBA 4, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): CCOC(=O)c1c(C#N)c(S)nc2c1CCCC2
InChIKey: MRTXNVMTPLULNF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.33, ALogP 2.3, HBA 5, HBD 1, PSA 62.98, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Cc2c(O)nc3ccccc3c2O)cc1
InChIKey: PWXBFIKCATUTKC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.34, ALogP 2.84, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): Cc1nn(C)c(C(=O)Nc2cccc(CN3CCOCC3)c2)c1Br
InChIKey: SBAZCPOCLGKSJQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.29, ALogP 2.58, HBA 5, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)ccc1OCC(=O)N(C)C
InChIKey: GWNZQTJWKOFOCS-VMPITWQZSA-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 411.45, ALogP 3.22, HBA 6, HBD 0, PSA 74.3, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)CC1
InChIKey: XVJGIJUADLCJMT-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.49, ALogP 1.58, HBA 9, HBD 0, PSA 105.82, QED 0.57
Compound (SMILES): COc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1
InChIKey: GYBGXDCJFVAGSI-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 308.33, ALogP 0.77, HBA 5, HBD 2, PSA 88.1, QED 0.76
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)(C)C
InChIKey: DVJCTCOUDCNODY-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 288.35, ALogP 3.33, HBA 3, HBD 2, PSA 71.19, QED 0.85