lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1)c1ccco1
InChIKey: LHCXLFBGKSFXEW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.45, ALogP 3.16, HBA 7, HBD 1, PSA 106.15, QED 0.52
Compound (SMILES): C1COCCO1.O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)c1ccccc1
InChIKey: AZWMCNGECWXGMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 517.63
Compound (SMILES): CCOc1ccc(NC(=O)NCCCn2c(C)nc3cc(C)c(C)cc32)cc1
InChIKey: PTYNLHPIEJHSPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.49, ALogP 4.57, HBA 4, HBD 2, PSA 68.18, QED 0.59
Compound (SMILES): Cc1cnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2CC2CCCO2)s1
InChIKey: AKEJCKKAIIICPO-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 462.58, ALogP 3.7, HBA 9, HBD 2, PSA 93.96, QED 0.47
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3F)nc2c1
InChIKey: XOHSQHXNIOWUQY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.37, ALogP 3.65, HBA 5, HBD 2, PSA 100.92, QED 0.41
Compound (SMILES): CCSc1nc(O)c(Cc2ccccc2)c(O)n1
InChIKey: MLJPYQSZIKMBSW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.33, ALogP 2.59, HBA 5, HBD 2, PSA 66.24, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(OC)c1
InChIKey: YVBGZNLZDQAXIH-HNNXBMFYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.47, ALogP 2.55, HBA 7, HBD 1, PSA 94.17, QED 0.69
Compound (SMILES): COC(=O)COc1cc(C)cc2oc(=O)c(CC(=O)OC)c(C)c12
InChIKey: JATXRAYRONRYLM-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 334.32, ALogP 1.68, HBA 7, HBD 0, PSA 92.04, QED 0.61
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1CNc1ccccc1
InChIKey: RIQKRAPKLNFQBN-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.31, ALogP 2.01, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CC1CC(C)CN(c2ncc3c(n2)CC(c2ccccc2)CC3=O)C1
InChIKey: BXEYNVPEAPCUBT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 3.87, HBA 4, HBD 0, PSA 46.09, QED 0.84
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)c1
InChIKey: WNDHZTJXSJIFJW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.25, ALogP 4.76, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(CCN2C(=O)NC(=O)/C(=C\NCCCO)C2=O)cc1OC
InChIKey: MTPAVFDOSQFLJQ-ACCUITESSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 377.4, ALogP 0.18, HBA 7, HBD 3, PSA 117.2, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1
InChIKey: JCXXGEORUOJXTQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 326.42, ALogP 1.16, HBA 4, HBD 1, PSA 77.92, QED 0.88
Compound (SMILES): C=Cc1ccc2c(c1)N(C)C(=C)S2.I
InChIKey: DFKCQVMECWJSCQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.28, ALogP 3.34, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=C(CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc2c(c1)OCO2
InChIKey: WOJKMKPLQQABSF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 452.58, ALogP 5.69, HBA 8, HBD 0, PSA 61.31, QED 0.26
Compound (SMILES): CC(=O)Nc1sc2c(c1C(c1cccs1)N1CCOCC1)CCCC2
InChIKey: UADGQAJSVYKONW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.55, ALogP 4.07, HBA 5, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccc2ccccc2c1)C1CCCN(C(=O)c2noc3c2CCCC3)C1
InChIKey: GURFHIRJMGSZRF-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 388.47, ALogP 4.44, HBA 4, HBD 0, PSA 63.41, QED 0.62
Compound (SMILES): O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCc1ccccc1
InChIKey: FSWCAKFDIOFUES-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 365.5, ALogP 3.79, HBA 4, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCC(=O)OC(C(=O)c2ccccc2)c2ccccc2)c1
InChIKey: LHWZJCMZEZYJCS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.49, ALogP 5.19, HBA 4, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: RMQHYMFIRGVQAX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517, ALogP 4.74, HBA 6, HBD 1, PSA 113.61, QED 0.32
Compound (SMILES): CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1C2c1ccccn1
InChIKey: YMXNGNZZYVHODW-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 382.49, ALogP 4.54, HBA 7, HBD 2, PSA 91.49, QED 0.6
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1
InChIKey: RZOCOJWNCYWGKO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.59, ALogP 6.08, HBA 6, HBD 0, PSA 72.81, QED 0.31
Compound (SMILES): O=C(Cc1cccs1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: UUHRQMIROMBFPS-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.57, ALogP 4.67, HBA 4, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(O)n2)c(C)n1CCc1ccc(Cl)cc1
InChIKey: PUYDYAPVXYFNBS-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 416.93, ALogP 4.05, HBA 7, HBD 2, PSA 94.03, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OCC#N
InChIKey: HECHEGNMEFALRY-WEVVVXLNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.35, ALogP 3.8, HBA 4, HBD 0, PSA 59.32, QED 0.6
Compound (SMILES): CC1=NN(Cc2ccccc2)C(=O)C1
InChIKey: MEDQPHZEAUFCTK-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 188.23, ALogP 1.79, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): Cc1nc2cccc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c2o1
InChIKey: NMWOSFNOWVGNLP-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 298.25, ALogP 3.26, HBA 6, HBD 0, PSA 95.47, QED 0.32
Compound (SMILES): CCOC(=O)c1sc(=S)sc1SCc1cccc(C(F)(F)F)c1
InChIKey: HEQGPNDQXUSGEJ-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 396.5, ALogP 6.03, HBA 6, HBD 0, PSA 26.3, QED 0.35
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc3cccnc23)c(OC)c1
InChIKey: PJCCJYDOOSQLGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.42, ALogP 3.08, HBA 5, HBD 0, PSA 68.73, QED 0.7
Compound (SMILES): CCOc1ccc(-n2ccnc2SCC(=O)Nc2nnc(C)s2)cc1
InChIKey: LNIUWIDFELLGJA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.48, ALogP 3.16, HBA 8, HBD 1, PSA 81.93, QED 0.64
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc(OC)c1OC
InChIKey: JZCVJZCEFMJZPU-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  7648 nM (pChEMBL 5.116000175476074)
Descriptors: MW 449.53, ALogP 2.05, HBA 7, HBD 1, PSA 97.41, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: BRXUWOBHVMKQEK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.46, ALogP 2.13, HBA 6, HBD 1, PSA 102.01, QED 0.67
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: AHBJGTHUXDILJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.35, ALogP 2.32, HBA 5, HBD 2, PSA 100.61, QED 0.84
Compound (SMILES): O=c1cc(-c2ccccc2)c2cc(Cl)c(O)c(CN3CCOCC3)c2o1
InChIKey: ARQUTBBVTIITLU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.82, ALogP 3.65, HBA 5, HBD 1, PSA 62.91, QED 0.71
Compound (SMILES): Sc1nnc(Nc2cccc(Cl)c2)s1
InChIKey: SWLINHYKFUPWGE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.74, ALogP 3.22, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): Cn1nccc1CNC(=O)c1ccnn1C
InChIKey: LWQDQVGNVLDRDR-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 219.25, ALogP 0.08, HBA 5, HBD 1, PSA 64.74, QED 0.79
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: LIFSSRPTVJXXQL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.51, ALogP 2.13, HBA 7, HBD 0, PSA 110.02, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)CC1
InChIKey: YFMXHXSGZLSFSJ-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 364.28, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)c1
InChIKey: YHAVWACAAHIQAF-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 420.39, ALogP 4.08, HBA 6, HBD 2, PSA 81.32, QED 0.65
Compound (SMILES): O=[N+]([O-])c1c(C(Cl)Cl)nn(-c2ccccc2)c1N1CCCC1
InChIKey: XCUSIDOBCQZOOM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.2, ALogP 3.86, HBA 5, HBD 0, PSA 64.2, QED 0.48
Compound (SMILES): CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O
InChIKey: MKNWMFNXCVCFLZ-ZSOIEALJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.27, ALogP 3.21, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): O=C(O)c1ccc(CNc2ccccc2C(=O)O)cc1
InChIKey: ZBLMLBVBDDPFPY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.27, ALogP 2.7, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): C=CCn1c(SCC(=O)NC2CCCCC2)nnc1C(C)NC(=O)c1cccs1
InChIKey: KCHKSPCIEZMGAZ-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 433.6, ALogP 3.56, HBA 7, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): Cc1ccc(C=Nn2c(S)nnc2-c2ccco2)s1
InChIKey: CFPHADXBYSDMLD-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 290.37, ALogP 3.08, HBA 7, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1CSC(c2ccncc2)=N1
InChIKey: ZVYQJRGMKAGQOG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.83, ALogP 3.24, HBA 5, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): CC(=O)CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1
InChIKey: CLTPQJXROJNHLE-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.3, ALogP 2.25, HBA 7, HBD 0, PSA 99.13, QED 0.46
Compound (SMILES): Cn1c(C(=O)NCCCN2CCCC2=O)cc2c(=O)n(C)c3ccccc3c21
InChIKey: KLHODYLJJSWBOD-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 380.45, ALogP 1.77, HBA 5, HBD 1, PSA 76.34, QED 0.69
Compound (SMILES): COc1ccc(-c2onc3ccc(Cl)cc23)cc1OC
InChIKey: BPQOMJXRUAAMDY-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 289.72, ALogP 4.17, HBA 4, HBD 0, PSA 44.49, QED 0.73
Compound (SMILES): Cn1c(S)nnc1-c1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: GYMMXAHMLFGWBW-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 322.4, ALogP 2.75, HBA 7, HBD 1, PSA 53.46, QED 0.59
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3C3CCCCC3)SC2)c1
InChIKey: DGWFABRMDLKDCC-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 358.47, ALogP 3.7, HBA 7, HBD 0, PSA 61.53, QED 0.83
Compound (SMILES): Cl.N=C(N)Nc1nc(C2COc3ccccc3O2)cs1
InChIKey: WSMLKSYKSHCZIY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.32, ALogP 1.96, HBA 5, HBD 3, PSA 93.25, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)cc1
InChIKey: LXIBMJCUFLFTNZ-CMDGGOBGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.37, ALogP 2.65, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): Cc1cc(C)c(C(=O)OCC(=O)NCc2cccs2)c(C)c1
InChIKey: RTLVEWGUMVHLTQ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 317.41, ALogP 3.15, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: KFNHMGQTOQVWQC-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.99, ALogP 5.24, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): Cc1cccc(CCNC(=O)CC2C(=O)NCCN2CC2CCCCC2)n1
InChIKey: DCKMNYZDHUHMBA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.51, ALogP 1.82, HBA 4, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCc2ccccc2C1
InChIKey: WUGGUAGEWUFWDV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 9864 nM (pChEMBL 5.010000228881836)
Descriptors: MW 302.38, ALogP 4.43, HBA 1, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): N=C(NNC(=O)c1ccccc1)c1cc2ccccc2oc1=O
InChIKey: GYMNJLWVUOXJCB-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 = 48481.52 nM (pChEMBL 4.309999942779541)
Descriptors: MW 307.31, ALogP 2.05, HBA 4, HBD 3, PSA 95.19, QED 0.29
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCc2ccccc21
InChIKey: QOZRHSJQMFPLSD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.42, ALogP 3.35, HBA 4, HBD 2, PSA 74.43, QED 0.7
Compound (SMILES): CN(C)/C=C/C1=CC(=O)CC(C)(C)C1
InChIKey: CAVLQMAASSCIQS-AATRIKPKSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 193.29, ALogP 2.38, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1ccccc1CN(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: BNCKSFODLLJJSC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.59, ALogP 1.61, HBA 6, HBD 2, PSA 114.04, QED 0.5
Compound (SMILES): CC1CCc2c(C(=O)NCc3ccco3)csc2C1
InChIKey: JVGKCHKSVNHSRZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.37, ALogP 3.4, HBA 3, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C(=O)N1Cc1ccccc1
InChIKey: BEXWSKNRHHXTRK-ITCMONMYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.54, ALogP 3.2, HBA 5, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIKey: MLHGQHDLBVDTPS-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 356.43, ALogP 0.19, HBA 8, HBD 1, PSA 110.08, QED 0.74
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc2c(c1)nc(O)n2C1CCCC1
InChIKey: HJTZVOQMRGWNLF-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 341.46, ALogP 4.17, HBA 4, HBD 2, PSA 67.15, QED 0.88
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc(F)cc2)n1
InChIKey: RSIAOGOWFKOBQG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.25, ALogP 1.47, HBA 5, HBD 1, PSA 72.7, QED 0.89
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3cc(OC)ccc3cc2C)s1
InChIKey: CSYSRBQCCRLRNU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.49, ALogP 3.7, HBA 7, HBD 1, PSA 77, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(C(=O)OCC)c2cc(Br)ccc2n1
InChIKey: CYYHWAHWWJXZHG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.18, ALogP 3.35, HBA 5, HBD 0, PSA 65.49, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2C(C)COC)c1
InChIKey: IRTUJKXUSUMDAJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.53, ALogP 2.47, HBA 7, HBD 1, PSA 77.32, QED 0.71
Compound (SMILES): CCc1cccc(C)c1N(C(=O)Cn1c(O)nc2ccccc21)C(C)COC
InChIKey: DYGVCMBYOWRGBG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.48, ALogP 3.68, HBA 5, HBD 1, PSA 67.59, QED 0.68
Compound (SMILES): Cc1ccc(C2CC(c3ccco3)=NN2S(C)(=O)=O)cc1
InChIKey: PIKGGCLYRHMFBN-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 304.37, ALogP 2.7, HBA 4, HBD 0, PSA 62.88, QED 0.88
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c1C
InChIKey: WCJZJPBJVCUVDG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.45, ALogP 1.71, HBA 7, HBD 1, PSA 122.84, QED 0.41
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCCN1C(=O)c1cccs1
InChIKey: LYZMKHZEBFGANO-AQTBWJFISA-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 473.55, ALogP 3.34, HBA 6, HBD 1, PSA 86.79, QED 0.65
Compound (SMILES): CC1Cc2cc(-c3csc(N)n3)ccc2O1
InChIKey: WEPCMOGXKOWFIS-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 232.31, ALogP 2.72, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): Cc1ccccc1OCCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: BJCFYCAQJFLJIB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.75, ALogP 4.2, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCn1cnc2sc(C(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)c(C)c2c1=O
InChIKey: HSNLMXNAMXJLIR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.56, ALogP 4.29, HBA 7, HBD 0, PSA 71.58, QED 0.42
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)Cc2ccc(Br)cc2)C1
InChIKey: PCEJLLCZQXZNDO-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 368.27, ALogP 3.04, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CCOc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1
InChIKey: GNYMYZXEVAJDIH-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 511.14, ALogP 6.27, HBA 4, HBD 1, PSA 32.67, QED 0.31
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)NC1=S
InChIKey: WNTHALUWFGDVKG-YBEGLDIGSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.4, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1c(F)cccc1F
InChIKey: TVKTZYOSVMZUTF-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 319.31, ALogP 2.45, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): C=CCOC(=O)C1=C[C@H](C2CC2)[C@@H](CCCO)[C@H](OCC)O1
InChIKey: BYXDTWKFUCGVQN-CKEIUWERSA-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 310.39, ALogP 2.41, HBA 5, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1F
InChIKey: JRGOEOMMBXUXCL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.39, ALogP 5.23, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): Cn1c(-c2c(N)n(C3CCCC3)c3nc4ccccc4nc23)nc2ccccc21
InChIKey: NCHCGISPCBKUDS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 2369 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.47, ALogP 4.84, HBA 6, HBD 1, PSA 74.55, QED 0.47
Compound (SMILES): Cc1ccccc1C(=N)NOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: QBRJYEBDYOZYDN-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 375.45, ALogP 5.26, HBA 4, HBD 2, PSA 65.42, QED 0.35
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc(NCCO)c2ccccc2n1.Cl
InChIKey: JUZNXWNRMSWKBF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 6835 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.8, ALogP 3.74, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1OCCCCN1CC(C)OC(C)C1.O=C(O)C(=O)O
InChIKey: YKOBBXGYERSQRK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.42, ALogP 2.74, HBA 5, HBD 0, PSA 48, QED 0.57
Compound (SMILES): Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12.Cl
InChIKey: LSBOVBITTQWURH-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  8410 nM (pChEMBL 5.074999809265137)
Descriptors: MW 331.46, ALogP 2.54, HBA 5, HBD 0, PSA 37.71, QED 0.73
Compound (SMILES): COc1ccc(Cc2noc(CN(C)CCc3ccccc3)n2)cc1OC
InChIKey: DWADHUIAZLRSDI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.45, ALogP 3.35, HBA 6, HBD 0, PSA 60.62, QED 0.58
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(Oc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)cc2)cc1
InChIKey: NKTXGJQCHFJKQJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.51, ALogP 6.51, HBA 5, HBD 4, PSA 139.07, QED 0.24
Compound (SMILES): CC(C)OC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC(C)(C)C)cc21
InChIKey: QQCPUBGYTCYFJF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.45, ALogP 2.67, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CCCOc1cc(N(CC)CC)ccc1/C=C(/C#N)c1nc2cc(C)ccc2[nH]1
InChIKey: JUMIAJFEKXTUFO-RGEXLXHISA-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 388.52, ALogP 5.57, HBA 4, HBD 1, PSA 64.94, QED 0.51
Compound (SMILES): CC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cccc(F)c3)c([N+](=O)[O-])c2)CC1
InChIKey: NAEFYYSGQKULFI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.46, ALogP 3.58, HBA 5, HBD 0, PSA 97.59, QED 0.54
Compound (SMILES): Cc1ccc(OC(=O)c2ccc(Br)o2)cc1
InChIKey: AFERWRQYCZNTSB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.11, ALogP 3.57, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1Cc1ccco1)CCCC4
InChIKey: TZHJBIXNZPHIIJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.51, ALogP 3.36, HBA 8, HBD 0, PSA 73.39, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccccc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: OSZIPIZACJAHAR-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 309.33, ALogP 3.48, HBA 5, HBD 1, PSA 90.9, QED 0.58