lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(NOC(=O)Nc1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: MJNGCUKUBKRBTG-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 427.6, ALogP 5.14, HBA 4, HBD 3, PSA 87.1, QED 0.35
Compound (SMILES): COc1ccccc1Nc1nc(Cl)c(C=O)s1
InChIKey: WDVNWTFTIIZYPV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.73, ALogP 3.36, HBA 5, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CCCCN=C(S)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: QXNRBKOUIGOLGV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 215.37, ALogP 1.32, HBA 2, HBD 1, PSA 18.84, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc(F)c1
InChIKey: DGLNRVVEIHCCLC-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 281.29, ALogP 0.5, HBA 3, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccccc3)C(S)=NCCCN(C)C)cc2c1
InChIKey: GUNMPHGAHXABHH-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 422.6, ALogP 4.49, HBA 4, HBD 2, PSA 51.96, QED 0.24
Compound (SMILES): COc1cc(NC(=O)c2cc(C)on2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: HJZQVDATZXYOSN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.36, ALogP 4.52, HBA 5, HBD 2, PSA 93.46, QED 0.63
Compound (SMILES): CN(C)CCNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)cc1
InChIKey: YLBHFMUBTMFLKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.28, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCN1CCN(C(c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2C(C)(C)CC)CC1
InChIKey: NQCOQWGNCDPUKN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.55, ALogP 2.53, HBA 10, HBD 1, PSA 101.66, QED 0.6
Compound (SMILES): CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C)cc1
InChIKey: BGOIPOYQWLDBBM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.53, ALogP 4.22, HBA 4, HBD 0, PSA 35.91, QED 0.71
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccoc1C
InChIKey: HPWMYRNWEOPAMY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 245.28, ALogP 3.16, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): CCOC(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIKey: GDCWEMJYJAYGAB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 264.35, ALogP 3.31, HBA 4, HBD 1, PSA 62.12, QED 0.89
Compound (SMILES): CCN(C(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: SRRYPBJDOVCLPY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.32, ALogP 3.46, HBA 3, HBD 0, PSA 50.52, QED 0.69
Compound (SMILES): COc1ccc(C2N=C(S)N3C(c4ccc(OC)cc4)N=C(S)N23)cc1
InChIKey: DBYLDJATTOHJLI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.5, ALogP 3.52, HBA 6, HBD 2, PSA 49.66, QED 0.79
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1
InChIKey: INTPYHLXHFYVGB-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 445.47, ALogP 2.07, HBA 8, HBD 2, PSA 128.23, QED 0.5
Compound (SMILES): CC1CCCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)C1
InChIKey: CIKJUBWQMFXUKK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.52, ALogP 5.66, HBA 5, HBD 0, PSA 41.91, QED 0.46
Compound (SMILES): CCN(C(=O)CCc1nc(-c2ccc(OC)cc2)no1)c1cc(OC)ccc1OC
InChIKey: LRIHVJAWLVEUPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.46, ALogP 3.75, HBA 7, HBD 0, PSA 86.92, QED 0.53
Compound (SMILES): Cc1cc(C)nc(N(C#N)Cc2ccc(Br)cc2)n1
InChIKey: TZGPIRGKXHIWSY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.19, ALogP 3.34, HBA 4, HBD 0, PSA 52.81, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)nc1
InChIKey: YYFIPTVPONYMFK-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 425.42, ALogP 3.53, HBA 7, HBD 0, PSA 62.45, QED 0.5
Compound (SMILES): CC1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1
InChIKey: VAMSFMFPYABFIQ-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 272.35, ALogP 2.05, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): O=C1c2ccccc2N2C(=O)c3ccccc3C2N1O
InChIKey: CMQQFBSFQVDHII-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.26, ALogP 2.19, HBA 3, HBD 1, PSA 60.85, QED 0.74
Compound (SMILES): CCOCCCNC(=O)c1ccc2c(c1)ncn2C1CCCC1
InChIKey: FOFCWHYQOCJUSQ-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 315.42, ALogP 3.31, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)c1
InChIKey: FFVWXPGYTIZUCO-MLPAPPSSSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 395.33, ALogP 2.3, HBA 7, HBD 1, PSA 128.08, QED 0.37
Compound (SMILES): Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CCC2=O)c1
InChIKey: APVMERITXQMCHA-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 525.48, ALogP 5.8, HBA 3, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(SCC(=O)NCc3ccco3)nc2c1
InChIKey: GLKWLQVECQPEBT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.43, ALogP 3.72, HBA 5, HBD 1, PSA 78.92, QED 0.71
Compound (SMILES): Cc1ccc(C)n1-c1nccc(-c2ccco2)n1
InChIKey: BSOZDRMTDHXBTK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 239.28, ALogP 3.14, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: PRHPUPZVWXCHHI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.72, ALogP 4.09, HBA 4, HBD 1, PSA 48.72, QED 0.82
Compound (SMILES): O=Nc1c(-c2cccc([N+](=O)[O-])c2)nc2ncccn12
InChIKey: QPWJAIUKYMKWGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.22, ALogP 2.7, HBA 7, HBD 0, PSA 102.76, QED 0.41
Compound (SMILES): CCOc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(OCC)cc1-n1cnnn1
InChIKey: KOPXDTLPUGBGOE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.53, ALogP 2.11, HBA 9, HBD 0, PSA 102.68, QED 0.49
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(C)cc3)cc2)s1
InChIKey: CQTOEYMGRJEPEZ-OUKQBFOZSA-N
Target: 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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.54, ALogP 4.02, HBA 7, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4OC)ccc1c23
InChIKey: NRIPCAUCAUVABP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.44, ALogP 3.63, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1
InChIKey: XTWUFIGSHOSSSS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 340.43, ALogP 3.14, HBA 6, HBD 0, PSA 65.53, QED 0.8
Compound (SMILES): COc1ccc2c(CC(=O)N(C)CC3COc4ccccc4O3)coc2c1
InChIKey: YGRYTBJASIUBJP-UHFFFAOYSA-N
Target: 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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.4, ALogP 3.28, HBA 5, HBD 0, PSA 61.14, QED 0.69
Compound (SMILES): CC(C)(C)N=C(S)NNC(=O)c1ccc2ncccc2c1
InChIKey: KKRPKYIJVUVTNG-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 302.4, ALogP 2.55, HBA 3, HBD 3, PSA 66.38, QED 0.33
Compound (SMILES): N#Cc1c(SCC(N)=O)nc(-c2ccccc2)c2c1CCCC2
InChIKey: LGVQWXYAWULHME-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.42, ALogP 3.08, HBA 4, HBD 1, PSA 79.77, QED 0.88
Compound (SMILES): CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
InChIKey: PFPORCXOCGBIOO-UHFFFAOYSA-N
Target: 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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 315.38, ALogP 2.04, HBA 5, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N(C)Cc3ccc(C)o3)no2)c1
InChIKey: KETUQBGPMYUQCB-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 368.39, ALogP 3.63, HBA 6, HBD 0, PSA 85.78, QED 0.59
Compound (SMILES): COc1oc(-c2ccc(Cl)cc2)nc1C(F)(F)F
InChIKey: ZNRGRZVYTCGWAW-UHFFFAOYSA-N
Target: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.63, ALogP 4.02, HBA 3, HBD 0, PSA 35.26, QED 0.83
Compound (SMILES): Cc1ccsc1/C=C/C1=Cc2c(sc(NC(=O)CSc3n[nH]c(N)n3)c2C#N)C(C)(C)C1
InChIKey: DYRANOVEYJCRQD-SNAWJCMRSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.66, ALogP 5.2, HBA 8, HBD 3, PSA 120.48, QED 0.42
Compound (SMILES): CSc1n[nH]c(NCc2ccc(C)cc2)n1
InChIKey: WSNIJXFCRBNQTJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 234.33, ALogP 2.45, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): COc1ccc2[nH]c3nc(SCc4nnc(-c5ccccc5)o4)nnc3c2c1
InChIKey: IIAVYPHJXDPHEZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.43, ALogP 3.86, HBA 8, HBD 1, PSA 102.61, QED 0.45
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1
InChIKey: YTVATPMLVUWRNN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.45, ALogP 2.03, HBA 7, HBD 1, PSA 114.63, QED 0.8
Compound (SMILES): COc1ccc(Br)c2oc(S)cc(=O)c12
InChIKey: SADWKRBFCUJPLB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.13, ALogP 2.85, HBA 4, HBD 1, PSA 39.44, QED 0.82
Compound (SMILES): CC(=O)c1cccc(N/C=C\C(=O)c2ccc(C)cc2)c1
InChIKey: SAAAYWMBOGDZDR-KHPPLWFESA-N
Target: 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 279.34, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): Cc1cc(Cl)c(OCCOCCN2CCCCC2)c(Br)c1
InChIKey: OEIJSMHPOXNYQV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.72, ALogP 4.29, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2csc3c2CCC(C)C3)c1
InChIKey: LUCANNOQYKZQNR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.52, ALogP 4.22, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CN(c1cc(C)ccc1C)CO2
InChIKey: KLTXBHKGHULBML-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.37, ALogP 3.62, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: DARCFMAZDTZIQT-UHFFFAOYSA-N
Target: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.49, ALogP 3.78, HBA 8, HBD 3, PSA 149.96, QED 0.42
Compound (SMILES): C=CCOC(=O)c1sc(NC(=O)c2ccco2)nc1C
InChIKey: WAVIPEVMNVXIGR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.32, ALogP 2.64, HBA 6, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCC1=CCCCC1
InChIKey: JDECVXZEQNKTCE-UHFFFAOYSA-N
Target: 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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.4, ALogP 3.95, HBA 3, HBD 1, PSA 37.79, QED 0.69
Compound (SMILES): Cc1cc(-c2ccccc2N)[nH]n1
InChIKey: AISXDDNPFKZTJA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 173.22, ALogP 1.97, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1
InChIKey: XJMAQGNYDQXTAG-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 328.37, ALogP 4.55, HBA 4, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(F)c1
InChIKey: QZHSXBJTUQWMJP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.78, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(Cl)nc1
InChIKey: GNGFOKQODMWBEP-UHFFFAOYSA-N
Target: 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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.29, ALogP 4.44, HBA 4, HBD 2, PSA 88.16, QED 0.6
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3nccs3)cc12
InChIKey: CHDFSLKWBQVEES-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.45, ALogP 4.3, HBA 6, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: YXIHCHZKQAYGIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.8, ALogP 3.95, HBA 5, HBD 1, PSA 90.7, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: NGBKQJUYUFFZGM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.44, ALogP 2.9, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCCC(C)C1
InChIKey: SKJQTRMXXCBOKD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.48, ALogP 3.41, HBA 5, HBD 2, PSA 83.66, QED 0.71
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(OC)cc3)nc2OC)no1
InChIKey: YBVQALDYLYRJCN-UHFFFAOYSA-N
Target: 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 311.34, ALogP 3.38, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): CCc1ccc(N/C(SCc2ccccc2C)=C(/C#N)C(=O)NCc2ccco2)cc1
InChIKey: IBICLIBFDUSUEL-WJTDDFOZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.56, ALogP 5.55, HBA 5, HBD 2, PSA 78.06, QED 0.34
Compound (SMILES): O=C(NNC(=O)c1cccc2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: MHAKZZONPKXZMU-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.58, HBA 2, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): O=C1CSC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1Cc1ccco1
InChIKey: UNEPQNSJOQNWJW-UHFFFAOYSA-N
Target: 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 401.49, ALogP 4.91, HBA 5, HBD 0, PSA 51.27, QED 0.48
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1
InChIKey: FQBQPWNRPZORNL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.45, ALogP 4.19, HBA 7, HBD 1, PSA 86.48, QED 0.4
Compound (SMILES): COc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIKey: LRCWCALFUMBXBE-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 322.36, ALogP 3.72, HBA 5, HBD 0, PSA 53.35, QED 0.54
Compound (SMILES): Br.COc1ccccc1Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: USOGSGIFDQNGJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.37, ALogP 4.47, HBA 6, HBD 1, PSA 77.29, QED 0.55
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C(c2ccco2)C1(C#N)C#N
InChIKey: GUPFTQZXYCJXSL-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 301.31, ALogP 2.57, HBA 6, HBD 1, PSA 113.77, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1Cl)NC1CCCCCCC1
InChIKey: JGFUXOGRZSPFDX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67510 nM (pChEMBL 4.171000003814697)
Descriptors: MW 280.8, ALogP 4.57, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1
InChIKey: SPYVAJANGRMILJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 321.43, ALogP 3.25, HBA 7, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccccc2)cnn1C
InChIKey: XDVKDZVWJIOJBT-CMDGGOBGSA-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 226.28, ALogP 2.62, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)cc1O
InChIKey: HLPCWKJOJSOZPX-UHFFFAOYSA-N
Target: 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 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.38
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc3c(c2)Cc2ccccc2-3)C1=O
InChIKey: HCEOZBFFTUWIRJ-MOSHPQCFSA-N
Target: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.43, ALogP 3.93, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): C=CCSc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12
InChIKey: PFIKRYDSFQQFCV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.86, ALogP 4.94, HBA 4, HBD 0, PSA 30.19, QED 0.39
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIKey: INRJFMXJTVZPQL-UHFFFAOYSA-N
Target: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.52, ALogP 3, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): O=C(Nc1ncc2c(n1)CC(c1ccc(F)cc1)CC2=O)c1ccco1
InChIKey: ICJYOKVWLOBNRM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.34, ALogP 3.37, HBA 5, HBD 1, PSA 85.09, QED 0.78
Compound (SMILES): COc1ccc(-n2c(C)cc(-c3csc(N)n3)c2C)cc1
InChIKey: OHUSIZLKFDJJCN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.4, ALogP 3.81, HBA 5, HBD 1, PSA 53.07, QED 0.8
Compound (SMILES): OC1CCCCC1Sc1nc2ccccc2s1
InChIKey: IPCPHLYCAQONTG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.4, ALogP 3.69, HBA 4, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: PGEUPHCPTIVPMT-UHFFFAOYSA-N
Target: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.92, ALogP 4.27, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): CCn1cc(C(=O)NCCCN2CCCC(C)C2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIKey: XHCLGPOEADWLEO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 550.73, ALogP 3.62, HBA 6, HBD 1, PSA 91.72, QED 0.43
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)s1
InChIKey: UMKPHTYMPCUQSM-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.51, ALogP 4.54, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): COc1ccc(N(Cc2cc3ccc(C)cc3nc2O)C(=O)c2ccco2)cc1
InChIKey: MMTRZCVJKLLGIO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 388.42, ALogP 4.7, HBA 5, HBD 1, PSA 75.8, QED 0.54
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1
InChIKey: PTUDQDSARMYDDI-UNOMPAQXSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.38, ALogP 3.14, HBA 6, HBD 0, PSA 74.3, QED 0.76
Compound (SMILES): COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIKey: CQSYKKLEEVTUHC-WOJGMQOQSA-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 465.46, ALogP 1.92, HBA 8, HBD 1, PSA 106.64, QED 0.53
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)c1C
InChIKey: DZNZJASZXMWJAT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 4.47, HBA 4, HBD 2, PSA 91.08, QED 0.46
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4cccc5ccccc45)nc3c2)cc1
InChIKey: QUWDHYVVJHSYHA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.53, ALogP 5.1, HBA 5, HBD 2, PSA 93.31, QED 0.35
Compound (SMILES): Cc1cc(N2CCCCC2)nc2c(C)cccc12
InChIKey: SXPGKJBGNRWPBT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.35, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): O=C1/C(=C/c2cccnc2)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: NNIZGSHJPOCKCH-GRSHGNNSSA-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 397.38, ALogP 3.6, HBA 6, HBD 0, PSA 82.56, QED 0.49
Compound (SMILES): O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1
InChIKey: KTPSIWYLPUQKMQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.81, ALogP 4.04, HBA 5, HBD 0, PSA 79.58, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C2CNC(=O)C2)cc1
InChIKey: SJQFAYNSLYYODE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 296.39, ALogP 1.32, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(C)CC3)cc1
InChIKey: KLJPHYWKWWUFMB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.46, ALogP 2.68, HBA 6, HBD 1, PSA 78.25, QED 0.82
Compound (SMILES): CCCC(CCC(=O)Nc1cc([N+](=O)[O-])ccc1O)C(=O)O
InChIKey: WDKLVJMLWYWHQX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.31, ALogP 2.52, HBA 5, HBD 3, PSA 129.77, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIKey: HPILVPHVPKUJFW-XBXARRHUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.19, ALogP 3.42, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1
InChIKey: KRZBWKRPRKNWHY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.41, ALogP 3.04, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): C/C(=C\c1ccco1)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21
InChIKey: ORRIBHZQKOAYQB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.37, ALogP 3.94, HBA 5, HBD 2, PSA 100.86, QED 0.75
Compound (SMILES): CC1=C(C(=O)NC(C)c2ccc3c(c2)OCCO3)C2(CCC(C)CC2)OC1=O
InChIKey: LSINAYJHQKACRA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  11974.49 nM (pChEMBL 4.921999931335449)
Descriptors: MW 385.46, ALogP 3.46, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: NSQIUWNKRMOCHC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.21, ALogP 3.65, HBA 4, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): CCc1sc(C(=O)N2CCc3ccccc32)cc1C
InChIKey: KPGKYXJUDJZUCU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.38, ALogP 3.82, HBA 2, HBD 0, PSA 20.31, QED 0.81