lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1
InChIKey: LAHHBSDMRYIDMY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.5, ALogP 3.36, HBA 6, HBD 0, PSA 89.71, QED 0.68
Compound (SMILES): CCOC(=O)Cc1cnc(NC(=O)CSc2nc(N)cc(O)n2)s1
InChIKey: DNZFGKIKFLLMFX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 369.43, ALogP 1.06, HBA 10, HBD 3, PSA 140.32, QED 0.37
Compound (SMILES): CCOc1ccc(NC(=O)CCn2cccc2)cc1
InChIKey: DLTGEGLTKANYFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.32, ALogP 2.92, HBA 3, HBD 1, PSA 43.26, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIKey: XIQPCNGQSPDRNU-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 370.43, ALogP 2.16, HBA 5, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1
InChIKey: QVPBVMNNKHOWNW-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 342.42, ALogP 2.09, HBA 6, HBD 2, PSA 79.6, QED 0.89
Compound (SMILES): Cc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(C)c1
InChIKey: APSGVELCRGXXRD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.45, ALogP 2.98, HBA 6, HBD 1, PSA 101.78, QED 0.62
Compound (SMILES): CN(Cc1cc(O)nc2ccccc12)C(=O)c1ccccc1
InChIKey: IRGZMXJVUDAFOR-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 292.34, ALogP 3.21, HBA 3, HBD 1, PSA 53.43, QED 0.81
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)ccc1OCCN1CCOCC1
InChIKey: DXWIFCSCKBCJMQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.49, ALogP 2.05, HBA 8, HBD 2, PSA 118.65, QED 0.69
Compound (SMILES): COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(OC)c1
InChIKey: ORKPWFBDNWEFJZ-ZDLGFXPLSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.46, ALogP 3.53, HBA 7, HBD 1, PSA 94.17, QED 0.65
Compound (SMILES): COC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1
InChIKey: ZJNOHZUYPLJTGK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.26, ALogP 2.23, HBA 3, HBD 1, PSA 59.16, QED 0.66
Compound (SMILES): Fc1ccc(CNc2ccc(CNc3nc[nH]n3)cc2)cc1
InChIKey: UENBFCFUGSWNCB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.34, ALogP 3.17, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): Cc1ccc2nc(O)c(N=C(N)S)nc2c1
InChIKey: XFCYCIGWBVRVNP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.28, ALogP 1.52, HBA 4, HBD 3, PSA 84.39, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cc(C(=O)c2ccc(F)cc2Cl)c[nH]1
InChIKey: GTGQGYWLGASIBO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.71, ALogP 2.74, HBA 2, HBD 1, PSA 53.17, QED 0.89
Compound (SMILES): CC1CN(c2nc3ccccn3c(=O)c2C=O)CC(C)O1
InChIKey: AKQKJDUVFYNXTA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.32, ALogP 1.12, HBA 6, HBD 0, PSA 63.91, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: JJGUYGXMHPAMEG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.81, ALogP 4.93, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)n1
InChIKey: VUXQBAWBTHTARM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.46, ALogP 2.27, HBA 6, HBD 1, PSA 109.33, QED 0.79
Compound (SMILES): CC(OC(=O)C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: RVRBWWZHOWEEAC-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 312.71, ALogP 2.53, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): ClC(Cl)(Cl)c1nc2ccccc2n2nncc12
InChIKey: RAJNSLIDHIYJAD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.54, ALogP 3.1, HBA 4, HBD 0, PSA 43.08, QED 0.6
Compound (SMILES): N#CN=C(Nc1cccc(Cl)c1)Oc1ccccc1
InChIKey: AXNZMLVEXHIEIX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.71, ALogP 3.67, HBA 3, HBD 1, PSA 57.41, QED 0.52
Compound (SMILES): Cc1c(N=C(S)NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: NEDBYDCHUXLCFH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 492.86, ALogP 3.85, HBA 5, HBD 3, PSA 80.42, QED 0.19
Compound (SMILES): CC(=O)NCCOc1ccc2oc3ccccc3c2c1
InChIKey: KHUMSUXHXOPPMG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.3, ALogP 3.1, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): Cc1ccc(CN=C(S)NC2CCC(C(C)(C)C)CC2)cc1
InChIKey: YDASBXHWVRNXFO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 318.53, ALogP 4.98, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CCn1cc(-c2nnc(S)n2-c2ccc(C)cc2Br)c(=O)c2ccc(C)nc21
InChIKey: APLAOLLDZZVNEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.37, ALogP 4.33, HBA 7, HBD 1, PSA 65.6, QED 0.47
Compound (SMILES): N=C(NNC(=O)c1sccc1OCc1ccc(Cl)cc1Cl)c1ccccn1
InChIKey: FUJGSHHDTKLZRK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 421.31, ALogP 4.29, HBA 5, HBD 3, PSA 87.1, QED 0.33
Compound (SMILES): CCCOc1ccccc1C(=O)NCCCC(=O)O
InChIKey: IAIMFHWXVATATE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 265.31, ALogP 2.07, HBA 3, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CC3CC=CCC3)CC2)c1
InChIKey: JQYDSAVYMCXYTA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.39, ALogP 4.18, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIKey: ZYMKDZRYEDXPDA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.53, ALogP 4.08, HBA 7, HBD 1, PSA 73.97, QED 0.41
Compound (SMILES): C=Cc1ccc(CSc2cc(C)nc3nc(C)nn23)cc1
InChIKey: ZLJPVESYVQSEFP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.4, ALogP 3.68, HBA 5, HBD 0, PSA 43.08, QED 0.54
Compound (SMILES): Cc1cc(N2CCCCC2)nc(N)n1
InChIKey: ZWVDHBALCSTSJN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 192.27, ALogP 1.36, HBA 4, HBD 1, PSA 55.04, QED 0.73
Compound (SMILES): Cc1c(C(=O)NCCSCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1
InChIKey: FQMLIOWKWPSVFW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 453.92, ALogP 5.52, HBA 4, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=S)c2ccncc2)cc1
InChIKey: KXPCXZBZOXMXDP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.35, ALogP 3.27, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): COc1ccc(-c2sc(NC(C)=O)nc2-c2ccccc2)cc1
InChIKey: FFRRZEKWTXQBGN-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 324.41, ALogP 4.44, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CCCn1nnnc1SCC(=O)Nc1nnc(CC)s1
InChIKey: RLHJGSAVXKIGPJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 313.41, ALogP 1.23, HBA 9, HBD 1, PSA 98.48, QED 0.77
Compound (SMILES): Cc1ccc(-c2nnc(SCC#CCOC(=O)c3cccs3)o2)cc1
InChIKey: NYKYLZXPBILKIB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.46, ALogP 4.06, HBA 7, HBD 0, PSA 65.22, QED 0.38
Compound (SMILES): N#Cc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1
InChIKey: HAPUJLSUPIOQMA-KTKRTIGZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.35, ALogP 4.71, HBA 2, HBD 1, PSA 52.47, QED 0.58
Compound (SMILES): CN(CCOC(=O)c1ccc2c(c1)OCCO2)C(C)(C)C.Cl
InChIKey: AJTBIPVYEXSSRC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.36, ALogP 2.34, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): Cc1nnc(SCCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1
InChIKey: NBMNVSIJFWSQHT-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 421.55, ALogP 1.76, HBA 10, HBD 1, PSA 101.7, QED 0.48
Compound (SMILES): Cn1c(Cn2cnc(Cl)c2Cl)nc2ccccc21
InChIKey: LJLNQCQLVWSNHV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.15, ALogP 3.12, HBA 4, HBD 0, PSA 35.64, QED 0.72
Compound (SMILES): CN(C(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)C1CCS(=O)(=O)C1
InChIKey: BFSKJXLGCZCHAX-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 420.44, ALogP 1.33, HBA 7, HBD 1, PSA 122.99, QED 0.7
Compound (SMILES): CCC1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1
InChIKey: ZNEVIDKDZYOZIM-KMUHKHSISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.34, ALogP 4.73, HBA 3, HBD 0, PSA 43.35, QED 0.76
Compound (SMILES): CCCCNS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: PQCKEXVRJLHDRR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.47, ALogP 1.55, HBA 4, HBD 1, PSA 83.55, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1
InChIKey: BJDXACUSSNLGSV-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 423.4, ALogP 1.31, HBA 8, HBD 2, PSA 153.94, QED 0.37
Compound (SMILES): S=C(NCc1cccnc1)Nc1ccc2c(c1)OCO2
InChIKey: ZNDWOWWERHIIET-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 287.34, ALogP 2.3, HBA 4, HBD 2, PSA 55.41, QED 0.84
Compound (SMILES): CCCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GTBYJOKSGUOFML-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.55, ALogP 0.89, HBA 12, HBD 1, PSA 129.75, QED 0.55
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(F)cc2)cc1
InChIKey: KJEVULZDYBGWIC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 360.39, ALogP 3.85, HBA 5, HBD 1, PSA 76.86, QED 0.75
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])o2)C(=O)N1
InChIKey: JGFJRCLVHKIQML-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.7, ALogP 2.26, HBA 6, HBD 2, PSA 131.55, QED 0.37
Compound (SMILES): Cl.c1ccc(CC2CNc3ccccc3CN2)cc1
InChIKey: SKVIHOGYJIXCSQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 238.33, ALogP 2.81, HBA 2, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3C(=O)N2C)cc1
InChIKey: PYHSCULUGPLSBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.55, ALogP 4.09, HBA 4, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: GJEZKOBYYQNFNL-BJMVGYQFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 3.32, HBA 4, HBD 3, PSA 87.24, QED 0.63
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1
InChIKey: YYWHZYMINWWKPQ-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 289.72, ALogP 3.36, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)OC(C)(C)C)cc1
InChIKey: AJGPHQYJPBGFIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.39, ALogP 3.37, HBA 7, HBD 0, PSA 87.86, QED 0.73
Compound (SMILES): CN(c1ccccc1C(=O)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIKey: AWTMMTZSUIFJKF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.81, ALogP 3.13, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Br.COC(=O)c1ccc(CN2CCSC2=N)cc1
InChIKey: NMIXWGIPVXWVRK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 250.32, ALogP 1.96, HBA 4, HBD 1, PSA 53.39, QED 0.83
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C/c2cccc(Br)c2)Oc2ccccc21
InChIKey: WIABBUDSCWRZEF-BOPFTXTBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.24, ALogP 3.78, HBA 4, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)cc1
InChIKey: WPORFNSPYGYBAJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.5, ALogP 3.19, HBA 5, HBD 1, PSA 90.27, QED 0.58
Compound (SMILES): Cc1cccc(N2C(=O)CC(SC(=N)Nc3ccccc3)C2=O)c1
InChIKey: ZEJNZKHCAPAIKW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.42, ALogP 3.41, HBA 4, HBD 2, PSA 73.26, QED 0.51
Compound (SMILES): CCc1ccc(NC2=NC(=O)CC(C(=O)c3ccccc3)N2)cc1
InChIKey: RFAVZMIYSKIJAD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.38, ALogP 2.79, HBA 4, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
InChIKey: BGBWUFPRLAEROT-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 325.37, ALogP 1.58, HBA 6, HBD 1, PSA 75.92, QED 0.74
Compound (SMILES): CC1CCCCN1CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIKey: OAJLQPRPESRYDW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.88, ALogP 2.82, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)C2CC(O)CN2C(=O)OCc2ccccc2)cc1C
InChIKey: SMTIULJHVUUDNK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 368.43, ALogP 3.01, HBA 4, HBD 2, PSA 78.87, QED 0.87
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2C(C)(C)C)c1=O
InChIKey: RDWHIKULCFKDMJ-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 397.44, ALogP 2.16, HBA 8, HBD 1, PSA 108.11, QED 0.66
Compound (SMILES): COCc1c(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)oc2ccccc12
InChIKey: CEIVFGMMZTXJNB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.44, ALogP 3.76, HBA 9, HBD 2, PSA 125.39, QED 0.43
Compound (SMILES): N=C(Cc1cccs1)NOC(=O)COc1ccccc1Cl
InChIKey: IAXRTTHABGMOJL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.79, ALogP 3.05, HBA 5, HBD 2, PSA 71.41, QED 0.5
Compound (SMILES): CC(C)N1C(=O)CC(Nc2cccc3cccc(N)c23)C1=O
InChIKey: SRKDHJGZAHLCKS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.36, ALogP 2.37, HBA 4, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): CCn1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(=O)c2ccc(C)nc21
InChIKey: AAQJARWXLCMGRR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.44, ALogP 3.82, HBA 6, HBD 2, PSA 106.23, QED 0.51
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCC2(CC1)OCCO2
InChIKey: ORNPDPWOBHDMLP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.4, ALogP 2.91, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): Cc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1C
InChIKey: FTDSHILEEPWHMK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.36, ALogP 3.5, HBA 5, HBD 2, PSA 100.86, QED 0.75
Compound (SMILES): O=C(c1cc2ccccc2o1)c1cccs1
InChIKey: MBFQKZLYHWGGDK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.27, ALogP 3.73, HBA 3, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): Cc1nnc(NC(=O)CSc2n[nH]c3c4cc(Br)ccc4nc-3n2)s1
InChIKey: ULTXLPYNNVKDBU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.32, ALogP 3.11, HBA 8, HBD 2, PSA 109.34, QED 0.47
Compound (SMILES): COc1cccc(-c2nnc3sc(-c4ccc(C)cc4)nn23)c1
InChIKey: BJDVBUJGAZUGOM-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 322.39, ALogP 3.84, HBA 6, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)Cc2ccc(Cl)cc2)c1
InChIKey: NHJASNAHWOTWGA-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 403.87, ALogP 4.34, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)NC1CCCCC1
InChIKey: WETWLNCMZXQTTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.51, ALogP 4.04, HBA 4, HBD 2, PSA 76.02, QED 0.69
Compound (SMILES): O=C1C=C(c2ccccc2)C(=O)N1Nc1ccccc1
InChIKey: SLDRBJYQYWWNTB-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 264.28, ALogP 2.47, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O
InChIKey: OJQNYDPUEYKYOS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.42, ALogP 1.72, HBA 6, HBD 2, PSA 115.56, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)NCCc2nnc(S)n2C)cc1
InChIKey: YJWOCFGAQZVSBC-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 276.37, ALogP 1.38, HBA 5, HBD 2, PSA 59.81, QED 0.83
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIKey: ZXJXSSDNUUCQBN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 395.48, ALogP 3.02, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cc(Cl)ccc3Cl)o2)NC1=O
InChIKey: RRSQYUZYXFDWQY-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 442.33, ALogP 5.55, HBA 5, HBD 2, PSA 69.27, QED 0.52
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)cc1
InChIKey: XOWVUMLDUYHAJN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.58, ALogP 4.57, HBA 6, HBD 0, PSA 45.03, QED 0.75
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F
InChIKey: AACALNSOMDQMRY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.4, ALogP 2.04, HBA 4, HBD 0, PSA 53.51, QED 0.86
Compound (SMILES): COc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)c1
InChIKey: TVANZFQJMKQXMD-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 6913 nM (pChEMBL 5.159999847412109)
Descriptors: MW 439.54, ALogP 3.74, HBA 6, HBD 0, PSA 75.88, QED 0.58
Compound (SMILES): O=C(c1cc(O)nc2ccccc12)N1CCc2ccccc2C1
InChIKey: KGWYGCXSNITOFT-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 304.35, ALogP 3.14, HBA 3, HBD 1, PSA 53.43, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)NC3CCCC3)nc3ccccc3c2=O)cc1
InChIKey: HAISQBDQNQBXFX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.54, ALogP 2.94, HBA 7, HBD 2, PSA 102.32, QED 0.42
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)Nc3ccccc3C)n2)cc1
InChIKey: ZMQBFGCMHBTLEU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.38, ALogP 3.92, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): COc1cc(N=C(S)N2CCN(c3ccccn3)CC2)c(OC)cc1Cl
InChIKey: KFJHALALJZAHHY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.91, ALogP 3.49, HBA 5, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NC1CCS(=O)(=O)C1
InChIKey: XJURSOFSVPCIQA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 529.64, ALogP 0.16, HBA 9, HBD 1, PSA 139.39, QED 0.49
Compound (SMILES): O=c1oc(-c2ccco2)nc2sc3c(c12)CCCCC3
InChIKey: CYSBQOZDMJMKOX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.34, ALogP 3.78, HBA 5, HBD 0, PSA 56.24, QED 0.64
Compound (SMILES): Cc1cn2c(nc1=O)OC1C(O)C(COC(=O)c3ccccc3)OC12
InChIKey: OEZLBICZCOZJID-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.32, ALogP 0.43, HBA 8, HBD 1, PSA 99.88, QED 0.81
Compound (SMILES): Cc1cccc(-n2c(C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)ccc32)c1
InChIKey: NPPNSFNYOKPSKR-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 391.47, ALogP 3.62, HBA 5, HBD 0, PSA 56.59, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1
InChIKey: KFAYHVZUOCNDCH-XBXARRHUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.29, ALogP 4.22, HBA 5, HBD 0, PSA 99.17, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c(OC)c1
InChIKey: PAMYRGFGYJKEDS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.55, ALogP 4.03, HBA 5, HBD 1, PSA 54.04, QED 0.62