lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(OC(C)c2nc3ccccc3s2)cc1
InChIKey: BOEMDZJGVVEESQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.38, ALogP 4.64, HBA 4, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): CN(C)C(CNc1ncnc2sc3c(c12)CCCC3)c1ccco1
InChIKey: CPPIOCPRIDRRDR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.47, ALogP 3.88, HBA 6, HBD 1, PSA 54.19, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cccc(C(=O)Nc2ccccc2OCC)c1
InChIKey: UCRNAVBIAPOEOO-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 326.4, ALogP 4.08, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccccc1Cl
InChIKey: BBOGDFHKKHYYKH-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 489.31, ALogP 4.73, HBA 5, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: MCDHWYJLYJLGOF-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 366.47, ALogP 2.14, HBA 6, HBD 1, PSA 92.26, QED 0.88
Compound (SMILES): CN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4Cl)nnc3s2)cc1
InChIKey: PQXLNJJWLNUZKP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.3, ALogP 4.89, HBA 6, HBD 0, PSA 46.32, QED 0.5
Compound (SMILES): CN(C)C(=O)N(CCCN1CCOCC1)Cc1cccc2ccccc12
InChIKey: VEMRWNJNCOGHAG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.48, ALogP 3.05, HBA 3, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): COc1cccc(CCc2nnc(CCC(=O)NCCc3cccc(C)n3)o2)c1
InChIKey: QWAMHAKVAHIMCH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.48, ALogP 2.86, HBA 6, HBD 1, PSA 90.14, QED 0.57
Compound (SMILES): O=C(NCc1ccccn1)Nc1ccccc1C(F)(F)F
InChIKey: KREIUPUCDXOLPI-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 295.26, ALogP 3.42, HBA 2, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)o1)N1CCCC1
InChIKey: YITKXNIXWPJFNW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.35, ALogP 1.85, HBA 6, HBD 0, PSA 72.12, QED 0.8
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCN3CCCC3)C(S)=Nc3ccccc3OC)cc2c1
InChIKey: YAFOPIWSNJWCKJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.63, ALogP 4.86, HBA 6, HBD 2, PSA 70.42, QED 0.26
Compound (SMILES): CCc1cccc(CC)c1N=C(S)NCc1ccc2[nH]c(C)cc2c1
InChIKey: IDVUAVCZAPAECY-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 351.52, ALogP 5.31, HBA 1, HBD 3, PSA 40.18, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)sc2c1
InChIKey: CQBZFCJBURMPGS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.49, ALogP 2.83, HBA 6, HBD 1, PSA 96.44, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)CC2)cc1
InChIKey: YKNDVFPWZCPYNY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.61, ALogP 4.01, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cccnc1
InChIKey: NEQMJQDDSSFQCD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 270.29, ALogP 2.51, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CC(C)Oc1ccc(C(CC(=O)NCc2ccco2)c2ccccc2)cc1
InChIKey: YTBXGOJFBKCNJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.46, ALogP 4.91, HBA 3, HBD 1, PSA 51.47, QED 0.62
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nccs2)nc2c(c1-c1ccco1)CCCC2
InChIKey: PRGLEKXIBJTALC-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 396.5, ALogP 4.28, HBA 7, HBD 1, PSA 91.81, QED 0.65
Compound (SMILES): Cn1cc(CNC(=O)COc2ccc(Cl)cc2Cl)cn1
InChIKey: FHWHYISZTHHTHA-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 314.17, ALogP 2.42, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2Cl)s1)C1CCCO1
InChIKey: HQCNNFGNOKEUSI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.82, ALogP 3.5, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1csc2nc(CN3CCN(CC(=O)N(C)C)CC3)cc(=O)n12
InChIKey: WJZCHPNEGRSHAN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.46, ALogP 0.27, HBA 7, HBD 0, PSA 61.16, QED 0.79
Compound (SMILES): Cc1cc(C)nc(SC2CC(=O)N(c3ccc(C)c(C)c3)C2=O)n1
InChIKey: PTRUFPMMXBYWDN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.44, ALogP 3.13, HBA 5, HBD 0, PSA 63.16, QED 0.63
Compound (SMILES): O=C(O)c1c(C(=O)O)c(-c2ccc(F)cc2)n2c1CCC2
InChIKey: POQRZIHNSSPOPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 289.26, ALogP 2.64, HBA 3, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)Cc1ccc2[nH]c3ccc(CC(=O)O)cc3c2c1
InChIKey: QSXRMOMHSAHKEV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.28, ALogP 2.58, HBA 2, HBD 3, PSA 90.39, QED 0.69
Compound (SMILES): COc1ccccc1CN=C(S)NC1CCCCC1
InChIKey: WJQZRUVUXCVKFW-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 278.42, ALogP 3.4, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: AADHGWGGROCAHV-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.57, ALogP 1.64, HBA 9, HBD 1, PSA 101.16, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc5[nH]c(O)nc5c4)cc3)CC2)c1C
InChIKey: PKNOUYFGJZBGIQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 505.6, ALogP 3.65, HBA 6, HBD 3, PSA 118.63, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)CC1
InChIKey: NZIMWSFRRDCPIS-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 384.48, ALogP 2.26, HBA 5, HBD 0, PSA 79.54, QED 0.65
Compound (SMILES): O=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIKey: BFCXRRSXOTYUIA-KGENOOAVSA-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 464.86, ALogP 4.45, HBA 6, HBD 1, PSA 115.61, QED 0.17
Compound (SMILES): COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3ccon3)cc2)CC1
InChIKey: SPWREIGGPAKZRY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.44, ALogP 2.01, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1cccnc1
InChIKey: QVCJJNGGYPUQIA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 417.53, ALogP 2.7, HBA 5, HBD 2, PSA 97.39, QED 0.69
Compound (SMILES): NNC(=O)CC12CC3CC(C1)CC(n1ncnn1)(C3)C2
InChIKey: BODJGEZOICZQSL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.34, ALogP 0.35, HBA 6, HBD 2, PSA 98.72, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(OC(F)(F)C(F)C(F)(F)F)c(NC(C)=O)c1
InChIKey: IZGPODODXIJRLL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.24, ALogP 3.48, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1cc(Cl)cc(Cl)c1
InChIKey: PEKWLLJAECDNDK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.03, ALogP 5.46, HBA 3, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): CCn1c(=O)n(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc21
InChIKey: LFCYMTGPDJIGPP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 13250 nM (pChEMBL 4.880000114440918)
Descriptors: MW 413.43, ALogP 1.85, HBA 8, HBD 1, PSA 100.79, QED 0.63
Compound (SMILES): Nc1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIKey: XPIPBMWMAQCEHH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 252.73, ALogP 3.24, HBA 3, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): Clc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccccc3)n2)cc1
InChIKey: DWJBIVQOEBBMFX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.92, ALogP 5.33, HBA 8, HBD 0, PSA 82.52, QED 0.33
Compound (SMILES): CCCOc1ccc(-c2n[nH]c(N)n2)cc1
InChIKey: YONXRUXHQVNHHE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.26, ALogP 1.84, HBA 4, HBD 2, PSA 76.82, QED 0.82
Compound (SMILES): CCCN1C(=O)C(NC(C)=O)c2ccccc21
InChIKey: KQQZSYBNSQPKFA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 232.28, ALogP 1.62, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): SC1=NC(C23CC4CC(CC(C4)C2)C3)=CC(c2ccc3c(c2)OCO3)N1
InChIKey: QIVZCLUERXKILL-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 368.5, ALogP 4.45, HBA 4, HBD 2, PSA 42.85, QED 0.76
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1CN1CCN(Cc2ccccc2)CC1
InChIKey: DBGOOXXHYOZWGV-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 351.28, ALogP 4.02, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): COCCNC(=O)c1oc2ccc3c(c2c1C)C(O)CC(C)(C)O3
InChIKey: BZAPDKWTWGFSQF-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 333.38, ALogP 2.71, HBA 5, HBD 2, PSA 80.93, QED 0.84
Compound (SMILES): COc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1
InChIKey: KZPWELGYZKUCBV-BUHFOSPRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.39, ALogP 5.2, HBA 5, HBD 1, PSA 60.7, QED 0.47
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)C1CC1
InChIKey: CEQZJOZJNHBYQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.32, ALogP 1.92, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CCCCOc1ccc(/C=C/C(=O)NC2=C(C(=O)OCC)C(C)=Nc3ccccc3N2)cc1OC
InChIKey: SCFAKRVGEJAZJD-FYWRMAATSA-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 477.56, ALogP 5, HBA 7, HBD 2, PSA 98.25, QED 0.28
Compound (SMILES): CCOC(=O)c1sc2ncn(C(C)C(=O)OC)c(=O)c2c1C
InChIKey: RGXKWBYNLJKYJE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.36, ALogP 1.68, HBA 8, HBD 0, PSA 87.49, QED 0.8
Compound (SMILES): CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1)c1cccc(C)c1
InChIKey: ZUUJTNWCWKDGMY-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 433.58, ALogP 2.15, HBA 5, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): Nc1ccc(N2CCCCC2)c2nonc12
InChIKey: LTNPOSGMLWWFOH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 218.26, ALogP 1.8, HBA 5, HBD 1, PSA 68.18, QED 0.74
Compound (SMILES): Cc1cccc(OCCn2nnc3ccccc32)c1C
InChIKey: BNWFAEHMZIGAPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.33, ALogP 3.13, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nccs3)n12
InChIKey: UHOHJZGYNSRGFE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.52, ALogP 3.76, HBA 8, HBD 1, PSA 85.07, QED 0.53
Compound (SMILES): O=S(=O)(NC1CCCCCC1)c1ccc(Br)s1
InChIKey: BCBLXSKQLIKFBM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 17243 nM (pChEMBL 4.760000228881836)
Descriptors: MW 338.29, ALogP 3.51, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1ccc(CN2CCN(C/C=C/c3ccc(F)cc3)CC2CCO)o1
InChIKey: RZEXOPAJGMUBCR-NSCUHMNNSA-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 358.46, ALogP 3.31, HBA 4, HBD 1, PSA 39.85, QED 0.82
Compound (SMILES): O=C1/C(=C/c2cccs2)CCC1C1CCCC1
InChIKey: WUXNVBAJRVBEKG-ZRDIBKRKSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 246.38, ALogP 4.3, HBA 2, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): Cc1nnc(NC(=O)c2ccccc2NC(=O)c2ccccc2)s1
InChIKey: MPIHMAKVBBUTFD-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 338.39, ALogP 3.35, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): Cc1nnc2n(C3CCCCC3)c(=O)c3c4c(sc3n12)CCC4
InChIKey: LSHJVXMDGBZOCB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.44, ALogP 3.41, HBA 6, HBD 0, PSA 52.19, QED 0.69
Compound (SMILES): CC1(C)OC(=O)C(N=Nc2ccc(Cl)cc2)=C(O)O1
InChIKey: ZYHXFNXYJNRLEF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.68, ALogP 3.46, HBA 6, HBD 1, PSA 80.48, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1NCC1CCCO1
InChIKey: RMTQCPQEBCTRBY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.83, ALogP 3.66, HBA 6, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): CC(C)CCOc1ccc(C(=O)O)cc1
InChIKey: YNYYRDUFMDDJMV-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 208.26, ALogP 2.81, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(CCO)CC2)s1
InChIKey: FBVBNYPBBUIBRN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 480.03, ALogP 1.54, HBA 9, HBD 1, PSA 107.88, QED 0.64
Compound (SMILES): COc1ccccc1CNC(=O)c1ccccc1NS(C)(=O)=O
InChIKey: MPSQCMXIGJCLND-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 334.4, ALogP 2, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): O=C1NC(=O)N(CC2CCCO2)C(=O)/C1=C/c1cccs1
InChIKey: HYZNETGXVVCRQN-YRNVUSSQSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 306.34, ALogP 1.39, HBA 5, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1c1sccc1C
InChIKey: BFRCJFXALGSASK-LGMDPLHJSA-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 349.45, ALogP 4.26, HBA 6, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): Cc1cccc(Cn2ccc(-c3ccc(Cl)cc3)c(C#N)c2=O)c1
InChIKey: LSWOCCZFZORIIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.81, ALogP 4.4, HBA 3, HBD 0, PSA 45.79, QED 0.71
Compound (SMILES): O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccccc1Cl
InChIKey: PDTNUZHYRCRNHI-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 339.22, ALogP 3.54, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): Cc1occc(=O)c1OCc1c(F)cccc1Cl
InChIKey: IUSCPZITJPJRSX-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 268.67, ALogP 3.32, HBA 3, HBD 0, PSA 39.44, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1C(=O)N1CCCCCC1
InChIKey: HBVGIPXJKIBLIR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 431.51, ALogP 2.61, HBA 5, HBD 2, PSA 118.8, QED 0.73
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1OC
InChIKey: SBXVFSLHPVHPCJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.42, ALogP 1.73, HBA 6, HBD 2, PSA 96.97, QED 0.82
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)NCc1cccc(Br)c1
InChIKey: RRSGLOBQAVSVJW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.39, ALogP 2.51, HBA 5, HBD 2, PSA 108.57, QED 0.56
Compound (SMILES): CCOc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1
InChIKey: AEQYVHYCWKXLME-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.41, ALogP 3.9, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1
InChIKey: OOGGYCGJQCQIRD-CMDGGOBGSA-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.47, ALogP 4.24, HBA 5, HBD 2, PSA 67.16, QED 0.53
Compound (SMILES): Cc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccccc3)C2=O)cc1
InChIKey: BZKNPUIPWQCLJR-DAFNUICNSA-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 443.53, ALogP 4.33, HBA 5, HBD 1, PSA 86.34, QED 0.45
Compound (SMILES): Cc1nn2cc(-c3ccc(N)cc3)nc2s1
InChIKey: ZGDQAQZRJZDYMQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 230.3, ALogP 2.35, HBA 5, HBD 1, PSA 56.21, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1
InChIKey: QOTCMCFYPGXNGB-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 292.4, ALogP 2.44, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1
InChIKey: DRHLUFDEXCRIKI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.4, ALogP 2.68, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COc1cc(N=C(S)NC(C)(C)C)c(OC)cc1Cl
InChIKey: PQEBHBVNPDENKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.83, ALogP 3.66, HBA 3, HBD 2, PSA 42.85, QED 0.51
Compound (SMILES): C=CCc1c(OC(C)=O)c2ccccc2n(C)c1=O
InChIKey: WMWQEQLPUAZBBM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.29, ALogP 2.19, HBA 4, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)c1
InChIKey: UWYYLETVVUMXDE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.35, ALogP 0.59, HBA 6, HBD 2, PSA 129.12, QED 0.56
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c(C)c1
InChIKey: BVJBWPZMAODHGB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.4, ALogP 4.71, HBA 3, HBD 2, PSA 71.34, QED 0.72
Compound (SMILES): Cc1ccc(C)n1-c1ccc(N2CCOCC2)cc1
InChIKey: CPFKQOVGMQLDDC-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 256.35, ALogP 2.93, HBA 3, HBD 0, PSA 17.4, QED 0.82
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)ccc21
InChIKey: VKDQMSHHBMZKQV-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 = 10 nM (pChEMBL 8)
Descriptors: MW 402.47, ALogP 1.96, HBA 4, HBD 2, PSA 103.78, QED 0.74
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1ccc(C)cc1
InChIKey: BNKQZGSNBIHNBJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.38, ALogP 3.78, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): S=c1sc(SCCOc2ccccc2)nn1-c1ccccc1
InChIKey: CXYGPHVOWZEUHA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.5, ALogP 4.83, HBA 6, HBD 0, PSA 27.05, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3OCC2c2ccccc2)cc1
InChIKey: RCNNXXRUYIDGGD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.45, ALogP 4.02, HBA 4, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): Cc1cc(=O)[nH]c(=S)n1-c1ccccc1
InChIKey: KNYHXOFNESFOGH-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 218.28, ALogP 2.2, HBA 3, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1
InChIKey: QHUZYYMRLOAKCM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.44, ALogP 4.22, HBA 5, HBD 1, PSA 69.93, QED 0.58
Compound (SMILES): Cc1nc(SCC(=O)NC(=O)NCc2ccco2)nc(C)c1C
InChIKey: MSIZRXSQYIXZDY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.4, ALogP 2.11, HBA 6, HBD 2, PSA 97.12, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)NCC(c1cccnc1)N(C)C
InChIKey: ORXBNCOHZNHNKW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.37, ALogP 2.12, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): Cc1ccc2cc(CN(CC3CCCO3)C(=O)C(C)C)c(O)nc2c1
InChIKey: ZOBMZRAZPNMZIF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.44, ALogP 3.41, HBA 4, HBD 1, PSA 62.66, QED 0.9
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)o1
InChIKey: GAXROBSXRLTXHQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 525.86, ALogP 6.32, HBA 5, HBD 1, PSA 69.29, QED 0.17
Compound (SMILES): CCCOc1ccc(Cl)cc1CNc1ccccc1
InChIKey: UTXMVKNDYAJORK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 275.78, ALogP 4.74, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIKey: SHLZDWKEGJKCNP-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 397.43, ALogP 1.93, HBA 7, HBD 1, PSA 118.85, QED 0.61
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: ILNFEUPFQANRKC-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 350.75, ALogP 3.86, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): O=C(CSc1nccn1Cc1ccco1)Nc1ccccc1C(F)(F)F
InChIKey: KEOVUPGVRLWQDO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.38, ALogP 4.27, HBA 5, HBD 1, PSA 60.06, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc1n2CCSC1
InChIKey: XRXYUWYHFGXLEE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.32, ALogP 2.24, HBA 4, HBD 1, PSA 46.92, QED 0.84