lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(SCC(=O)NC(C)(C)C)c2c(-c3cccs3)csc2n1
InChIKey: LKUJRCRMJTVDEE-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 377.56, ALogP 4.74, HBA 6, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1
InChIKey: BFLNKNVVAWTHLS-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 404.47, ALogP 2.39, HBA 6, HBD 2, PSA 118.12, QED 0.65
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCN1Cc1ccco1
InChIKey: OHLIWMHSFWNLPG-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 395.39, ALogP 1.7, HBA 8, HBD 0, PSA 78.2, QED 0.53
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)CC1
InChIKey: SXCKTOGBUULVJC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 504.01, ALogP 3.42, HBA 6, HBD 0, PSA 88.92, QED 0.51
Compound (SMILES): CCS(=O)(=O)N1CCC(N2CCC(C)CC2)CC1.O=C(O)C(=O)O
InChIKey: MOHCKIQJDYWSCZ-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 274.43, ALogP 1.53, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CC(C(=O)O)Oc2ccc(CC(=O)O)cc21
InChIKey: BQUSGSXHTVPEIF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.3, ALogP -0.07, HBA 5, HBD 2, PSA 121.21, QED 0.8
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nnnn1Cc1ccccc1
InChIKey: GUNHGDRCFXHKBI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.49, ALogP 2.26, HBA 10, HBD 1, PSA 117.46, QED 0.39
Compound (SMILES): CN(C)C(=O)CC12CC3CC(C1)CC(CC(=O)N(C)C)(C3)C2
InChIKey: ZWPBZDBPCMFTSS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 306.45, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: QNGVEVOZKYHNGL-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 266.73, ALogP 4.46, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): CC(O)CNc1nc2ccccc2n1-c1ncnc2sc3c(c12)CCC3
InChIKey: YEIDKHAMDCUHDI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.46, ALogP 3.31, HBA 7, HBD 2, PSA 75.86, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(CC(C)C)n2)nc1C
InChIKey: RIGUSULNOOSQMO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.5, ALogP 2.68, HBA 8, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)C2CCN(CC(=O)NC3CCCC3)CC2)cc1
InChIKey: SSJDNJLMSOGXTN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 328.46, ALogP 2.95, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): NC1=NN(c2cccc(C(=O)O)c2)C(=O)C1
InChIKey: YPWDCHWVHUEDPI-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 219.2, ALogP 0.39, HBA 4, HBD 2, PSA 95.99, QED 0.75
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc(Cl)cc1)c1cc2ccccc2o1
InChIKey: XAYHVSDLBHKQJE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.92, ALogP 4, HBA 6, HBD 1, PSA 83.22, QED 0.55
Compound (SMILES): CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: CXQWGSGSTSETPG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.62, ALogP 3.93, HBA 7, HBD 0, PSA 63.49, QED 0.47
Compound (SMILES): O=C(CC1SC(=O)N(Cc2cccc3ccccc23)C1=O)Nc1nccs1
InChIKey: BJFIEJIFKXCBDR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.48, ALogP 3.89, HBA 6, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): NC(=O)COc1c(-c2ccccc2)oc2ccccc2c1=O
InChIKey: MTYLQYPQIDSGMA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.29, ALogP 2.32, HBA 4, HBD 1, PSA 82.53, QED 0.8
Compound (SMILES): CCn1c(=O)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)sc2c2ccccc21
InChIKey: QVFIQCMJHSDWKI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.51, ALogP 3.43, HBA 6, HBD 0, PSA 75.76, QED 0.49
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)CC2CCCO2)cc1
InChIKey: SBHATDSBXZVISK-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 507.68, ALogP 3.4, HBA 6, HBD 0, PSA 96.88, QED 0.52
Compound (SMILES): COc1ccc(-c2noc(CSc3ccc(C)cc3)n2)cc1
InChIKey: UJAFFARGLZEXSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.39, ALogP 4.35, HBA 5, HBD 0, PSA 48.15, QED 0.66
Compound (SMILES): O=C(c1ccc(N2CCOCC2)cc1)c1cccs1
InChIKey: HPAHNEUYWGLWIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.36, ALogP 2.82, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)NCCc4ccsc4)c3c2c1
InChIKey: HUXAMDAZIHTPMC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.43, ALogP 2.87, HBA 6, HBD 1, PSA 77.13, QED 0.55
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)O)c3C2=O)CC1
InChIKey: VQXDILZGKAHVAP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.36, ALogP 1.96, HBA 4, HBD 1, PSA 87.15, QED 0.91
Compound (SMILES): COc1ccc(Oc2c(O)c3ccccc3n(C)c2=O)cc1
InChIKey: AAGOPISPIULART-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 297.31, ALogP 3.05, HBA 5, HBD 1, PSA 60.69, QED 0.81
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: DURRDEYKNKAQFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.33, ALogP 0.82, HBA 5, HBD 2, PSA 117.61, QED 0.72
Compound (SMILES): CCCCN(C(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12)c1ccccc1
InChIKey: OFZLQFHESVJEDF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.5, ALogP 6.22, HBA 3, HBD 0, PSA 50.52, QED 0.38
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2ccc(C)cc2)c1
InChIKey: JOCYNQKJRCKAPP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.41, ALogP 3.55, HBA 6, HBD 1, PSA 49.17, QED 0.74
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OYTMJMGKJHXVGJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.24, ALogP 2.73, HBA 5, HBD 0, PSA 55.15, QED 0.8
Compound (SMILES): O=C(CSc1nc2cc(Br)c[nH]c-2n1)c1cccc([N+](=O)[O-])c1
InChIKey: LLMQDIQQXCJSHY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.22, ALogP 3.56, HBA 6, HBD 1, PSA 101.78, QED 0.31
Compound (SMILES): O=C(O)c1cc(O)nc2c(Cl)cccc12
InChIKey: UFSAYZLIVFQSAD-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 223.62, ALogP 2.29, HBA 3, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): c1ccc(CSc2nnc(-c3sccc3-n3cccc3)o2)cc1
InChIKey: JWNYLQSVBIWWSB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.45, ALogP 4.88, HBA 6, HBD 0, PSA 43.85, QED 0.49
Compound (SMILES): O=C(c1c(F)cccc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: GEGYFCFGPDHYCO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.77, ALogP 2.84, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): O=c1c2ccccc2oc2nc(C3CCCCC3)n(Cc3ccco3)c(=O)c12
InChIKey: NDMZLGKMNYJCIZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.41, ALogP 4.19, HBA 6, HBD 0, PSA 78.24, QED 0.5
Compound (SMILES): COCC(=O)Nc1c(C(=O)Nc2ccccc2OC)oc2ccccc12
InChIKey: QZGJCCQPKUEQHQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.36, ALogP 3.28, HBA 5, HBD 2, PSA 89.8, QED 0.71
Compound (SMILES): CCOC(=O)C(=NC(C)CC)NNc1ccc(Br)cc1
InChIKey: ZFUGDUSCIRAKFG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.24, ALogP 3.13, HBA 4, HBD 2, PSA 62.72, QED 0.37
Compound (SMILES): Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2ccccn2)c1
InChIKey: MNXKTSBCZZSDQU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 3.59, HBA 4, HBD 2, PSA 91.4, QED 0.68
Compound (SMILES): COc1cccc(OC)c1Oc1ccc(C(F)(F)F)cn1
InChIKey: LADOCCQNSYUOLF-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 = 10 nM (pChEMBL 8)
Descriptors: MW 299.25, ALogP 3.91, HBA 4, HBD 0, PSA 40.58, QED 0.86
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)C1c1ccccn1
InChIKey: VPGBGCFUJVUOEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.51, ALogP 3.02, HBA 7, HBD 1, PSA 92.2, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIKey: ZWLLBMKHBAHHCR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.89, ALogP 4.44, HBA 4, HBD 0, PSA 50.27, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2ccsc2C(=O)O)cc1
InChIKey: OEGYJETWWYWHAS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 261.3, ALogP 3.01, HBA 3, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CC1CCc2c(sc(NS(=O)(=O)c3ccccc3)c2C(=O)OC(C)C)C1
InChIKey: ANMXERMCPKPWLU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.53, ALogP 4.24, HBA 5, HBD 1, PSA 72.47, QED 0.77
Compound (SMILES): CCCCn1c(SCc2cc(=O)n3ccsc3n2)nc2cc(C(=O)OC)ccc2c1=O
InChIKey: RLRYQMUVPFBMQC-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.55, ALogP 3.34, HBA 10, HBD 0, PSA 95.56, QED 0.24
Compound (SMILES): Cc1csc(NC(=O)CCSCCc2ccccn2)n1
InChIKey: NUJXIRYTXFWBLM-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 307.44, ALogP 3.15, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ccn2c(NC3CCCC3)c(-c3ccsc3)nc2c1
InChIKey: ZEAFXBHMMBBXCH-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 297.43, ALogP 4.73, HBA 4, HBD 1, PSA 29.33, QED 0.76
Compound (SMILES): c1ccc(-c2cc3c(N4CCN(c5ccccc5)CC4)ncnc3s2)cc1
InChIKey: JLSWEJIMWGSBPU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.5, ALogP 4.68, HBA 5, HBD 0, PSA 32.26, QED 0.52
Compound (SMILES): COc1ccc(CNc2ccc(C)c(C)c2)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: ATLDFYWGIXQEKN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.39, ALogP 3.94, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): O=C(CNC(c1ccccc1)c1ccccc1)Nc1ccc(F)cc1
InChIKey: KSBCFFWZULJDPG-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 334.39, ALogP 4.14, HBA 2, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CCCCSc1nnc(-c2ccc(OC)cc2)n1C
InChIKey: BEZMPZHXXHOHJX-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 277.39, ALogP 3.38, HBA 5, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): CCOC(=O)C[n+]1ccc2c([nH]c3ccccc32)c1C.[Br-]
InChIKey: WXWBWUOAJHRZMZ-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 269.32, ALogP 2.48, HBA 2, HBD 1, PSA 45.97, QED 0.59
Compound (SMILES): CCc1c(C)sc(N=C(S)Nc2nc(C)cc(C)n2)c1C(=O)OC
InChIKey: DSEPPZYBGDBBPB-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 364.5, ALogP 3.84, HBA 6, HBD 2, PSA 76.47, QED 0.37
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCc1ccccc1Cl
InChIKey: BVWALFQDVGJGJD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.72, ALogP 4.07, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc1C
InChIKey: HNPRPWPPVORLIW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 308.34, ALogP 3.92, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): CCOC(=O)c1sc(N)c(C(=O)OC)c1C
InChIKey: NWMDHEXWYNCAME-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 243.28, ALogP 1.6, HBA 6, HBD 1, PSA 78.62, QED 0.82
Compound (SMILES): CN(C)c1nc(-c2ccccc2)[n+](C)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YQGBAIVVBRFNEX-UHFFFAOYSA-M
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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 220.32, ALogP 1.7, HBA 3, HBD 0, PSA 20.01, QED 0.72
Compound (SMILES): COc1cc2[nH]c(=S)n(Cc3cccs3)c(=O)c2cc1OC
InChIKey: NEUVUQRWRMSZGA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.42, ALogP 3.19, HBA 6, HBD 1, PSA 56.25, QED 0.74
Compound (SMILES): CS/C(=C/[N+](=O)[O-])Nc1cccc2c1C(C)CC2(C)C
InChIKey: LMVJJGSHPBUEIV-UKTHLTGXSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 292.4, ALogP 4.32, HBA 4, HBD 1, PSA 55.17, QED 0.66
Compound (SMILES): CN(C(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C1CCCCC1
InChIKey: CTPUDQBPIDOVKP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.41, ALogP 4.79, HBA 4, HBD 0, PSA 72.68, QED 0.57
Compound (SMILES): Cc1ccc(NC2=NC(=O)CC(C(=O)Nc3ccc4c(c3)OCO4)S2)cc1
InChIKey: HQOKUUFJPOZXDV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.43, ALogP 3.16, HBA 6, HBD 2, PSA 89.02, QED 0.85
Compound (SMILES): COc1ccc(NC2C=CS(=O)(=O)C2)c(OC)c1
InChIKey: PJXUDJKSCGWTDB-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 269.32, ALogP 1.43, HBA 5, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): CSc1c(-c2ccccc2)nc2ccccc2c1C(=O)O
InChIKey: PFILCCILKDJWCB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 295.36, ALogP 4.32, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1ccc(OC)c(OC)c1
InChIKey: PRSFEPRXXOXYKF-XFFZJAGNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.28, ALogP 2.17, HBA 5, HBD 0, PSA 68.55, QED 0.46
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)N(C)C1=S
InChIKey: KLRSXXTUXYDUKC-WJDWOHSUSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 356.42, ALogP 3.43, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccncc2)o1
InChIKey: GBGSFSOAHHTBRH-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 265.29, ALogP 1.79, HBA 7, HBD 0, PSA 78.11, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)o1
InChIKey: ZTUZNPBYRKGMIF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.36, ALogP 3.83, HBA 3, HBD 1, PSA 45.48, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(C(=O)O)cc3)C2)cc1Cl
InChIKey: VQIUERXMTWRVMW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.92, ALogP 3.39, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(F)cc1
InChIKey: FSAQWXZVBNUNSU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.33, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): CCCCCCCCOC(=O)c1ccc(N)cc1
InChIKey: XOEUGELJHSUYGP-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 249.35, ALogP 3.79, HBA 3, HBD 1, PSA 52.32, QED 0.43
Compound (SMILES): C=CCn1c(O)c(N=Nc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: RXJYNFGJMZIRBJ-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 421.46, ALogP 5.65, HBA 7, HBD 1, PSA 84.77, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1CC1CCCCC1
InChIKey: UNBNZPVGRHWLEX-XSNIPSOOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.42, ALogP -0.6, HBA 7, HBD 4, PSA 110.46, QED 0.51
Compound (SMILES): Cc1ccc2nc(NCC(=O)NN)nc(-c3ccccc3)c2c1
InChIKey: PABWSYAIDXJMII-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 307.36, ALogP 2.01, HBA 5, HBD 3, PSA 92.93, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)cc1
InChIKey: YKBLDDNXYPBYPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.58, ALogP 4.71, HBA 7, HBD 1, PSA 81.81, QED 0.44
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nc4ccc(OC)cc4s3)CC2=O)cc1
InChIKey: SIGIKGNJXMZGGB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.46, ALogP 3.31, HBA 6, HBD 1, PSA 80.76, QED 0.71
Compound (SMILES): CCc1ccc(CN2CCSCC2)cc1
InChIKey: VYLGVEZYXHYPEX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.37, ALogP 2.8, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F
InChIKey: MXHZPMJKPTYEAE-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 562.48, ALogP 3.3, HBA 10, HBD 2, PSA 157.6, QED 0.14
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: XPAOUFKLYQQJKR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.16, ALogP 3.8, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(=O)NCCc2ccc(OC)c(OC)c2)c2ccco2)cc1
InChIKey: QJNFXFHICTYXLT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.56, ALogP 3.07, HBA 7, HBD 2, PSA 116.1, QED 0.4
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3cc(Cl)ccc3OC)ccc21
InChIKey: SSIQGXKDSAJLCZ-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.86, ALogP 2.62, HBA 8, HBD 1, PSA 116.84, QED 0.56
Compound (SMILES): Cc1nc2c(C(=O)NCCc3ccccc3Cl)cnn2c(O)c1Cl
InChIKey: VWEDTPBKUJYEHA-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 365.22, ALogP 3.02, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)C3CC=CCC3C2=O)c(C)n1-c1ccccc1
InChIKey: LOWWUGJFIKLJBS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.43, ALogP 3.23, HBA 4, HBD 0, PSA 59.38, QED 0.48
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc(N)c(-c3ccccc3)c(O)n2)c1
InChIKey: BGGQWMBUELJZBC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.47, ALogP 3.18, HBA 8, HBD 3, PSA 119.59, QED 0.4
Compound (SMILES): O=C1CC(C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc2N1
InChIKey: OVKVVQHYQFDCIJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.19, ALogP 3.93, HBA 2, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): COc1ccc(CN(C)CC(=O)NC2CCCc3ccccc32)cc1OC
InChIKey: RSBBXUSFEDEIPQ-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.48, ALogP 3.33, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F
InChIKey: FPZLOMXHMVBITP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.17, ALogP 2.89, HBA 4, HBD 1, PSA 56.73, QED 0.82
Compound (SMILES): c1ccc2c(N3CCCCC3)nnc(N3CCCCC3)c2c1
InChIKey: YLRRRHGLFHADEI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.42, ALogP 3.61, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIKey: SXLSHFPSIRMNKJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.43, ALogP 2.18, HBA 6, HBD 1, PSA 118.85, QED 0.6
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: VTRSMHGNZJLUOF-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 376.46, ALogP 0.31, HBA 6, HBD 1, PSA 109.85, QED 0.69
Compound (SMILES): Cc1cc(C)n2nc(N)c(N=Nc3ccc(Cl)cc3)c2n1
InChIKey: AFJLACUIYWFSSW-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.75, ALogP 4, HBA 6, HBD 1, PSA 80.93, QED 0.73
Compound (SMILES): CCn1nnnc1SCC(=O)NCc1ccco1
InChIKey: ZYOPCIRTLWAZIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.31, ALogP 0.69, HBA 7, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC)CC2)cc1
InChIKey: VYPNKRIHLXIPGI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.44, ALogP 1.83, HBA 6, HBD 0, PSA 89.98, QED 0.71
Compound (SMILES): Nc1ccc2c(c1)N=[N+]([O-])c1cc(N)ccc1C2
InChIKey: FYXDXHIWRLGMCA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 240.27, ALogP 2.68, HBA 4, HBD 2, PSA 90.47, QED 0.42
Compound (SMILES): Cl.NCCCC[C@@H](C(=O)N1CCNCC1)n1cc(CCC(=O)O)nn1
InChIKey: CJSWAPDSBOMCBB-ZOWNYOTGSA-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 338.41, ALogP -0.6, HBA 7, HBD 3, PSA 126.37, QED 0.51
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCCCC3)c3ccccc3c2=O)cc1
InChIKey: IUDYCHHIBHXZAV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.42, ALogP 3.02, HBA 5, HBD 0, PSA 64.43, QED 0.72
Compound (SMILES): O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCc2ccccc2C1
InChIKey: SARNMBSCBINKFU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.52, ALogP 3.13, HBA 6, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)O)n2-c2ccccc2)c1
InChIKey: ZQNORKRPZMRMTF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 355.42, ALogP 3.33, HBA 6, HBD 1, PSA 77.24, QED 0.66
Compound (SMILES): Cn1c(Cn2cnc3ccccc32)nc2ccccc21
InChIKey: JZUUGEDUIPRGQI-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 262.32, ALogP 2.97, HBA 4, HBD 0, PSA 35.64, QED 0.56