lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(OCC)cc1-n1cnnn1
InChIKey: KOPXDTLPUGBGOE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.53, ALogP 2.11, HBA 9, HBD 0, PSA 102.68, QED 0.49
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(C)cc3)cc2)s1
InChIKey: CQTOEYMGRJEPEZ-OUKQBFOZSA-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 428.54, ALogP 4.02, HBA 7, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4OC)ccc1c23
InChIKey: NRIPCAUCAUVABP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.44, ALogP 3.63, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1
InChIKey: XTWUFIGSHOSSSS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.43, ALogP 3.14, HBA 6, HBD 0, PSA 65.53, QED 0.8
Compound (SMILES): COc1ccc2c(CC(=O)N(C)CC3COc4ccccc4O3)coc2c1
InChIKey: YGRYTBJASIUBJP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.4, ALogP 3.28, HBA 5, HBD 0, PSA 61.14, QED 0.69
Compound (SMILES): COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(O)c(OC)c2)n2nnnc2N1
InChIKey: RIRHHQOTXQHHSN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 421.41, ALogP 2.02, HBA 10, HBD 2, PSA 128.46, QED 0.47
Compound (SMILES): CC(C)(C)N=C(S)NNC(=O)c1ccc2ncccc2c1
InChIKey: KKRPKYIJVUVTNG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.4, ALogP 2.55, HBA 3, HBD 3, PSA 66.38, QED 0.33
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)cc1
InChIKey: MGIYGGZNVJCBLD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.54, ALogP 3.23, HBA 8, HBD 1, PSA 97.31, QED 0.44
Compound (SMILES): N#Cc1c(SCC(N)=O)nc(-c2ccccc2)c2c1CCCC2
InChIKey: LGVQWXYAWULHME-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 323.42, ALogP 3.08, HBA 4, HBD 1, PSA 79.77, QED 0.88
Compound (SMILES): CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
InChIKey: PFPORCXOCGBIOO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.38, ALogP 2.04, HBA 5, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1=COCCO1
InChIKey: WXENNJFPZHMJRH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.39, ALogP 3.79, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(CC(=O)Nc3ccc(SC(F)F)cc3)CC2)c1
InChIKey: GAAMSWMSZABEAA-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 407.49, ALogP 3.77, HBA 5, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N(C)Cc3ccc(C)o3)no2)c1
InChIKey: KETUQBGPMYUQCB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 3.63, HBA 6, HBD 0, PSA 85.78, QED 0.59
Compound (SMILES): COc1oc(-c2ccc(Cl)cc2)nc1C(F)(F)F
InChIKey: ZNRGRZVYTCGWAW-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 277.63, ALogP 4.02, HBA 3, HBD 0, PSA 35.26, QED 0.83
Compound (SMILES): Cc1ccsc1/C=C/C1=Cc2c(sc(NC(=O)CSc3n[nH]c(N)n3)c2C#N)C(C)(C)C1
InChIKey: DYRANOVEYJCRQD-SNAWJCMRSA-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 482.66, ALogP 5.2, HBA 8, HBD 3, PSA 120.48, QED 0.42
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccc(F)cc4)cnn3c2N)cc1
InChIKey: GHFABQDLEKARQV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 334.35, ALogP 3.79, HBA 5, HBD 1, PSA 65.44, QED 0.62
Compound (SMILES): CSc1n[nH]c(NCc2ccc(C)cc2)n1
InChIKey: WSNIJXFCRBNQTJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.33, ALogP 2.45, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): COc1ccc2[nH]c3nc(SCc4nnc(-c5ccccc5)o4)nnc3c2c1
InChIKey: IIAVYPHJXDPHEZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.43, ALogP 3.86, HBA 8, HBD 1, PSA 102.61, QED 0.45
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1
InChIKey: YTVATPMLVUWRNN-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 394.45, ALogP 2.03, HBA 7, HBD 1, PSA 114.63, QED 0.8
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O)=C\c1ccccc1
InChIKey: WSBWFUVAHOXHOR-IFOOIOCMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.63, ALogP 4.18, HBA 5, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): CC(C)c1ccc(-c2csc(NC(=O)c3cccs3)c2C(=O)O)cc1
InChIKey: WMECFCLKNUKCCW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  12124 nM (pChEMBL 4.915999889373779)
Descriptors: MW 371.48, ALogP 5.55, HBA 4, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CC(NC1=NCCC1)c1ccccc1.Cl
InChIKey: HZANNJPHUWWYJH-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 = 4322 nM (pChEMBL 5.360000133514404)
Descriptors: MW 188.27, ALogP 2.53, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): COc1ccc(Br)c2oc(S)cc(=O)c12
InChIKey: SADWKRBFCUJPLB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.13, ALogP 2.85, HBA 4, HBD 1, PSA 39.44, QED 0.82
Compound (SMILES): CC(=O)c1cccc(N/C=C\C(=O)c2ccc(C)cc2)c1
InChIKey: SAAAYWMBOGDZDR-KHPPLWFESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.34, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): Cc1cccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C(C)(C)C)c(O)nc12
InChIKey: VMMKRTVHDQWXBI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.59, ALogP 2.71, HBA 9, HBD 1, PSA 92.43, QED 0.56
Compound (SMILES): CCCc1c(O)nc2ccccc2c1O
InChIKey: CKETYLIKMVJPGC-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 203.24, ALogP 2.6, HBA 3, HBD 2, PSA 53.35, QED 0.79
Compound (SMILES): Cc1cc(Cl)c(OCCOCCN2CCCCC2)c(Br)c1
InChIKey: OEIJSMHPOXNYQV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 376.72, ALogP 4.29, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)c1
InChIKey: IUFAFEMLVYPEQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 2.38, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2csc3c2CCC(C)C3)c1
InChIKey: LUCANNOQYKZQNR-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 359.52, ALogP 4.22, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CN(c1cc(C)ccc1C)CO2
InChIKey: KLTXBHKGHULBML-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 3.62, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: DARCFMAZDTZIQT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.49, ALogP 3.78, HBA 8, HBD 3, PSA 149.96, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1
InChIKey: FWHUUMMNTHDMEA-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 417.54, ALogP 1.4, HBA 6, HBD 1, PSA 85.85, QED 0.76
Compound (SMILES): C=CCOC(=O)c1sc(NC(=O)c2ccco2)nc1C
InChIKey: WAVIPEVMNVXIGR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.32, ALogP 2.64, HBA 6, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCC1=CCCCC1
InChIKey: JDECVXZEQNKTCE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.4, ALogP 3.95, HBA 3, HBD 1, PSA 37.79, QED 0.69
Compound (SMILES): O=C(COC(=O)c1ccccc1O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LKOGDZMJVXBBTA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.47, ALogP 2.36, HBA 6, HBD 2, PSA 113.01, QED 0.7
Compound (SMILES): Cc1cc(-c2ccccc2N)[nH]n1
InChIKey: AISXDDNPFKZTJA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 173.22, ALogP 1.97, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIKey: FPDISPDBVMVWRJ-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 407.88, ALogP 1.7, HBA 5, HBD 2, PSA 79.26, QED 0.73
Compound (SMILES): Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1
InChIKey: XJMAQGNYDQXTAG-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 328.37, ALogP 4.55, HBA 4, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(F)c1
InChIKey: QZHSXBJTUQWMJP-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 334.78, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIKey: TWVWQKRHANKZRS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.34, ALogP 3.29, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(Cl)nc1
InChIKey: GNGFOKQODMWBEP-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.29, ALogP 4.44, HBA 4, HBD 2, PSA 88.16, QED 0.6
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3nccs3)cc12
InChIKey: CHDFSLKWBQVEES-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.45, ALogP 4.3, HBA 6, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: YXIHCHZKQAYGIS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.8, ALogP 3.95, HBA 5, HBD 1, PSA 90.7, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CSc2c(C)nn(-c3nnc(C)c(O)n3)c2C)cc1
InChIKey: ZVUBAZPJESPRFS-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 83730 nM (pChEMBL 4.079999923706055)
Descriptors: MW 400.46, ALogP 2.43, HBA 9, HBD 2, PSA 115.05, QED 0.61
Compound (SMILES): NC1=NC(=O)/C(=C/c2c(OS(=O)(=O)c3ccc(Cl)cc3)ccc3ccccc23)S1
InChIKey: FEHMXDAYPYUNLI-WQRHYEAKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.92, ALogP 4.19, HBA 6, HBD 1, PSA 98.82, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: NGBKQJUYUFFZGM-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 318.44, ALogP 2.9, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCCC(C)C1
InChIKey: SKJQTRMXXCBOKD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.48, ALogP 3.41, HBA 5, HBD 2, PSA 83.66, QED 0.71
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(OC)cc3)nc2OC)no1
InChIKey: YBVQALDYLYRJCN-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 311.34, ALogP 3.38, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): CCc1ccc(N/C(SCc2ccccc2C)=C(/C#N)C(=O)NCc2ccco2)cc1
InChIKey: IBICLIBFDUSUEL-WJTDDFOZSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.56, ALogP 5.55, HBA 5, HBD 2, PSA 78.06, QED 0.34
Compound (SMILES): O=C(NNC(=O)c1cccc2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: MHAKZZONPKXZMU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.42, ALogP 4.58, HBA 2, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): O=C1CSC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1Cc1ccco1
InChIKey: UNEPQNSJOQNWJW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.49, ALogP 4.91, HBA 5, HBD 0, PSA 51.27, QED 0.48
Compound (SMILES): O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: IOPZVJITKGRQLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.33, ALogP 1.07, HBA 4, HBD 2, PSA 87.63, QED 0.77
Compound (SMILES): Cc1nnc(O)nc1NCCN(C)C
InChIKey: PBMFJQHGZTXUDY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 197.24, ALogP -0.14, HBA 6, HBD 2, PSA 74.17, QED 0.7
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1
InChIKey: FQBQPWNRPZORNL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.45, ALogP 4.19, HBA 7, HBD 1, PSA 86.48, QED 0.4
Compound (SMILES): O=C1/C(=C\c2cc3c(cc2Cl)OCO3)N2CCC1CC2
InChIKey: SUVDZDMJZHWNCO-LFYBBSHMSA-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 291.73, ALogP 2.7, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NCc1ccc2c(c1)OCO2
InChIKey: YBBCEPSAVFBNDC-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 382.33, ALogP 1.96, HBA 8, HBD 1, PSA 125.71, QED 0.51
Compound (SMILES): CCc1ccc(OCCCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIKey: RUWZPKOLIFBKTA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.51, ALogP 5.04, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIKey: LRCWCALFUMBXBE-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 322.36, ALogP 3.72, HBA 5, HBD 0, PSA 53.35, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1
InChIKey: YHJFYGDZVTVVJQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 453.56, ALogP 1.71, HBA 6, HBD 0, PSA 96.46, QED 0.67
Compound (SMILES): CCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1CC
InChIKey: HHLZQCUBTWHXRB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.39, ALogP 2.46, HBA 6, HBD 0, PSA 61.19, QED 0.48
Compound (SMILES): CCCCN(C)CCNC(=O)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2
InChIKey: NUQLXTFICUERFY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.58, ALogP 3, HBA 5, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): Br.COc1ccccc1Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: USOGSGIFDQNGJF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.37, ALogP 4.47, HBA 6, HBD 1, PSA 77.29, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC(O)C[N+](=O)[O-]
InChIKey: PJUVZZCSBFTSAT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 264.24, ALogP 0.31, HBA 5, HBD 1, PSA 100.75, QED 0.47
Compound (SMILES): CCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(C)c1=O
InChIKey: CBOUFDRWQJINQP-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.45, ALogP 2.68, HBA 7, HBD 2, PSA 106.22, QED 0.52
Compound (SMILES): CCN(CC)c1cccc(O)c1
InChIKey: WAVOOWVINKGEHS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 165.24, ALogP 2.24, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C(c2ccco2)C1(C#N)C#N
InChIKey: GUPFTQZXYCJXSL-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 301.31, ALogP 2.57, HBA 6, HBD 1, PSA 113.77, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1Cl)NC1CCCCCCC1
InChIKey: JGFUXOGRZSPFDX-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 280.8, ALogP 4.57, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1
InChIKey: SPYVAJANGRMILJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.43, ALogP 3.25, HBA 7, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): Nc1c(SCCC(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: LSJCXXCIUNFOBN-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn6) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 = 11685 nM (pChEMBL 4.929999828338623)
Descriptors: MW 327.36, ALogP 2.61, HBA 5, HBD 2, PSA 97.46, QED 0.56
Compound (SMILES): COc1ccc(CN=C(S)NCc2ccc(OC(C)C)cc2)cc1
InChIKey: GSMVPJWFSQVEPX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.48, ALogP 4.06, HBA 3, HBD 2, PSA 42.85, QED 0.45
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccccc2)cnn1C
InChIKey: XDVKDZVWJIOJBT-CMDGGOBGSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 226.28, ALogP 2.62, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)cc1O
InChIKey: HLPCWKJOJSOZPX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.38
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc3c(c2)Cc2ccccc2-3)C1=O
InChIKey: HCEOZBFFTUWIRJ-MOSHPQCFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.43, ALogP 3.93, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CCCn1nnnc1-c1cccc(Cl)c1
InChIKey: OKIHZEJBYXVLFJ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 222.68, ALogP 2.4, HBA 4, HBD 0, PSA 43.6, QED 0.8
Compound (SMILES): CCn1c(-c2ccc(C)cc2)nn(CC(=O)NCCc2ccccc2)c1=S
InChIKey: FYLQQXNREZWACS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.52, ALogP 3.77, HBA 5, HBD 1, PSA 51.85, QED 0.64
Compound (SMILES): CN=C(S)SCCOc1ccc(C)cc1
InChIKey: IYIXFHMTQFXKNE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 241.38, ALogP 3.02, HBA 3, HBD 1, PSA 21.59, QED 0.38
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1
InChIKey: BCNYNLZUUAPJGS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.36, ALogP 3.42, HBA 4, HBD 2, PSA 79.54, QED 0.91
Compound (SMILES): COCc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(NC(C)=O)cc1
InChIKey: UHISYIOCBIGKLQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.41, ALogP 3.01, HBA 5, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): C=CCSc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12
InChIKey: PFIKRYDSFQQFCV-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 329.86, ALogP 4.94, HBA 4, HBD 0, PSA 30.19, QED 0.39
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIKey: INRJFMXJTVZPQL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.52, ALogP 3, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): COc1ccccc1-n1cnnc1SCC(=O)Nc1cc(C)on1
InChIKey: JOICSNZHHOSUNY-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.38, ALogP 2.3, HBA 8, HBD 1, PSA 95.07, QED 0.68
Compound (SMILES): O=C(Nc1ncc2c(n1)CC(c1ccc(F)cc1)CC2=O)c1ccco1
InChIKey: ICJYOKVWLOBNRM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.34, ALogP 3.37, HBA 5, HBD 1, PSA 85.09, QED 0.78
Compound (SMILES): CC(C)c1nnc(NC(=O)c2ccc3ccccc3c2)s1
InChIKey: QHMCDKLZJJFRKV-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 297.38, ALogP 4.07, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COc1ccc(-n2c(C)cc(-c3csc(N)n3)c2C)cc1
InChIKey: OHUSIZLKFDJJCN-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 299.4, ALogP 3.81, HBA 5, HBD 1, PSA 53.07, QED 0.8
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)OCCN(C)C)c1ccccc1CC2.Cl
InChIKey: PXKXLBOUQDOODS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.48, ALogP 4.19, HBA 5, HBD 1, PSA 71.11, QED 0.82
Compound (SMILES): OC1CCCCC1Sc1nc2ccccc2s1
InChIKey: IPCPHLYCAQONTG-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 265.4, ALogP 3.69, HBA 4, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: PGEUPHCPTIVPMT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.92, ALogP 4.27, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): N#Cc1ccc2ccn(CC(=O)NCc3ccco3)c2c1
InChIKey: HHLPFRPDOBYOQA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.3, ALogP 2.42, HBA 4, HBD 1, PSA 70.96, QED 0.8
Compound (SMILES): CCn1cc(C(=O)NCCCN2CCCC(C)C2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIKey: XHCLGPOEADWLEO-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 550.73, ALogP 3.62, HBA 6, HBD 1, PSA 91.72, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1
InChIKey: VHUNFXKGMIUOFR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.47, ALogP 3.03, HBA 6, HBD 2, PSA 110.53, QED 0.61