lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)Nc1nc2ccc3nc(C)sc3c2s1
InChIKey: UOMQKWRCJQBGPL-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 291.4, ALogP 3.95, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)N1CCc2ccccc21
InChIKey: FGKAGTYQSDYKHX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.55, ALogP 3.13, HBA 8, HBD 1, PSA 83.48, QED 0.58
Compound (SMILES): Nc1c(C(=O)c2ccccc2)oc2ccc([N+](=O)[O-])cc12
InChIKey: WFHQUIDYYGWVLY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.25, ALogP 3.15, HBA 5, HBD 1, PSA 99.37, QED 0.45
Compound (SMILES): CC(C)S(=O)(=O)c1csc(C(=O)Nc2ccc(F)cc2)c1N
InChIKey: VERYOEOUKLEWHD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 342.42, ALogP 2.9, HBA 5, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1
InChIKey: BWXVSGONLOGIEL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.59, ALogP 3.47, HBA 5, HBD 2, PSA 95.58, QED 0.73
Compound (SMILES): COc1ccc(-n2nnnc2/C=C\Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: GWOHEBLWGBICRF-NXVVXOECSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.44, ALogP 3.98, HBA 7, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): CCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccco1
InChIKey: QPAKEIAVLOSQFG-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 370.48, ALogP 3.4, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2ccncc2)N2CCOCC2)c1C
InChIKey: YAOMJGCWLVWMNH-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 397.5, ALogP 4.03, HBA 6, HBD 1, PSA 67.6, QED 0.7
Compound (SMILES): C=C(C)CN(CC)C(=O)CC1C(=O)NCCN1CC(C)(C)C
InChIKey: WTFYKZVVXGNCKG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.45, ALogP 1.65, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CN(C)N1C(=O)CC(N2CCCC2)C1=O.Cl
InChIKey: QKHYOTFLUARLJV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 211.26, ALogP -0.31, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)COc3ccc(Cl)cc3)sc2c1.Cl
InChIKey: YRZCVEDZSAWNLY-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 417.96, ALogP 4.62, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): O=C(O)C1C2CCC(O2)C1C(=O)NCc1ccccc1Br
InChIKey: HXAFKQFUZSHYEW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.2, ALogP 1.94, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])s2)cc1
InChIKey: SLSZQXFCZNZEIB-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 401.47, ALogP 4.23, HBA 8, HBD 2, PSA 110.05, QED 0.35
Compound (SMILES): S=C(NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)NC1CCCCC1
InChIKey: UDGIYLMEUCNXAN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.59, ALogP 3.73, HBA 7, HBD 4, PSA 90.03, QED 0.41
Compound (SMILES): Cc1csc(NC(=O)CN2CCCCCC2)n1.O=C(O)C(=O)O
InChIKey: PNQYBGPFCLSGPK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.37, ALogP 2.27, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): Cc1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1C
InChIKey: ZTXBRXYNPGDTAX-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 375.38, ALogP 0.09, HBA 9, HBD 1, PSA 122.62, QED 0.56
Compound (SMILES): O=C1CC(c2ccccc2)CN1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CRPXHQBFSLZUKM-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 310.31, ALogP 2.75, HBA 4, HBD 0, PSA 80.52, QED 0.5
Compound (SMILES): O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: ZOTORXKWXDPWNJ-VQHVLOKHSA-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 348.36, ALogP 3.41, HBA 5, HBD 1, PSA 73.58, QED 0.73
Compound (SMILES): O=C(/C=C/Nc1nccs1)C(F)(F)Cl
InChIKey: DKODNMFESUOUME-OWOJBTEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 238.65, ALogP 2.47, HBA 4, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): CC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)/C1=C\c1ccco1
InChIKey: RLIKEYUWGBTXJO-QPEQYQDCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.36, ALogP 1.06, HBA 6, HBD 0, PSA 108.45, QED 0.59
Compound (SMILES): CC1CCN(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1
InChIKey: AQKXEKWXVPBNKY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 451.62, ALogP 1.94, HBA 7, HBD 1, PSA 95.5, QED 0.72
Compound (SMILES): Cc1ccc(OCCC(=O)OCC(=O)Nc2ccccc2)cc1
InChIKey: BNRPSIVOSHOCHP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.35, ALogP 2.95, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): O=C(COC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1)Nc1ccc(SC(F)F)cc1
InChIKey: KTSUMJNXNDAYRQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.54, ALogP 4.75, HBA 5, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): O=C1c2ccsc2SCCN1Cc1ccc(F)cc1
InChIKey: CKLMPEGPAKNJIL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.39, ALogP 3.64, HBA 3, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Br.N=c1n(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1Cc1ccccc1
InChIKey: GQMGMNBIQJOBLX-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 386.41, ALogP 3.76, HBA 6, HBD 1, PSA 93.92, QED 0.31
Compound (SMILES): COc1ccccc1CNC(=O)C1CC(c2ccccc2F)=NO1
InChIKey: MCFSIPPZPRCVCX-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 328.34, ALogP 2.64, HBA 4, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): CCc1ccc(OCC(=O)NC(N=C(S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1
InChIKey: OHBSDIPNSYNJJI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.84, ALogP 5.15, HBA 3, HBD 3, PSA 62.72, QED 0.23
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)cc1Cl
InChIKey: KSXAHMHXIHFFQH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.2, ALogP 4.07, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): Cc1ccc(S(N)(=O)=O)c(C)c1N1CCCC1=O
InChIKey: TYTDNYBFSYXZHA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 268.34, ALogP 1.08, HBA 3, HBD 1, PSA 80.47, QED 0.87
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1
InChIKey: HAFAQMHJCTXHPP-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 448.5, ALogP 2.86, HBA 6, HBD 1, PSA 101.37, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C[S+]2[O-]
InChIKey: FXCRHYVPTYHZKB-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 442.9, ALogP 4.39, HBA 3, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): CC(C)(C)C1CCC(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: WRKLETINYAEEPT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.53, ALogP 2.85, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): COc1cc(-c2nnc(SCC#CCO)o2)cc(OC)c1OC
InChIKey: RZDBUSCVIKBRFQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.37, ALogP 1.85, HBA 8, HBD 1, PSA 86.84, QED 0.63
Compound (SMILES): CCCc1nnc(NC(=O)C(=O)NCCN(CC)CC)s1
InChIKey: FNWCCJCZNDEQMH-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 313.43, ALogP 0.89, HBA 6, HBD 2, PSA 87.22, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1N1CCCCC1
InChIKey: MTVDYRBCOYNKQA-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 240.69, ALogP 3.24, HBA 3, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)C1CCCO1
InChIKey: VXZTZKAASHFVRI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.28, ALogP 3.14, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1nnc(-c2cccs2)s1
InChIKey: LFAHWVNNGABFOH-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 347.42, ALogP 3.54, HBA 7, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)N3CCN(c4ccccc4F)CC3)sc2n1
InChIKey: OKBVWFBSMQIDOQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 531.66, ALogP 4.13, HBA 8, HBD 0, PSA 68.7, QED 0.39
Compound (SMILES): Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN1CCCC1
InChIKey: VDBWGKSCECXGPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.4, ALogP 1.06, HBA 7, HBD 1, PSA 85.05, QED 0.76
Compound (SMILES): COC(=O)c1nnn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1C
InChIKey: SEJWVWJIIJAWRI-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 390.4, ALogP -0.78, HBA 12, HBD 0, PSA 120.62, QED 0.61
Compound (SMILES): CCOc1cc(C)nc(N2CCCC(C(=O)NCc3ccccc3F)C2)n1
InChIKey: RBUPRJXZXKZIJL-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 372.44, ALogP 2.86, HBA 5, HBD 1, PSA 67.35, QED 0.84
Compound (SMILES): c1ccc(-c2ccc(OCCOCCn3cncn3)cc2)cc1
InChIKey: MQBRUMAHHACPGI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.37, ALogP 3.04, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): CC1CCC(NC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)CC1
InChIKey: IFTGTOYRNNATML-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.89, ALogP 2.75, HBA 4, HBD 1, PSA 65.54, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIKey: KTZCINDIYXXIHX-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 341.37, ALogP 3.44, HBA 5, HBD 2, PSA 93.5, QED 0.62
Compound (SMILES): CCCCC(NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O
InChIKey: NZBFASZBZHVYLG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.51, ALogP 4.34, HBA 5, HBD 2, PSA 109.75, QED 0.53
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(NC(=O)c3cc4c(s3)CCCC4)s2)cc1
InChIKey: JEHYSPSCDUEQJZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.59, ALogP 4.81, HBA 8, HBD 1, PSA 81.18, QED 0.33
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNC(=S)NC(=O)c3ccccc3)ccc21
InChIKey: FVOYXAPBGSTMDV-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 381.46, ALogP 2.31, HBA 5, HBD 3, PSA 88.05, QED 0.48
Compound (SMILES): Cc1ccc(C)c(CSc2nc(O)c3c[nH]nc3n2)c1
InChIKey: AGHQGVCMUKWYEM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.36, ALogP 2.97, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1
InChIKey: LHXBCIVMLYMHNC-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 420.26, ALogP 2.21, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): Cc1ccccc1NC(=O)CSc1ccncc1
InChIKey: QIJRGPPWVWPULN-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 258.35, ALogP 3.12, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCCCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c2ccccc21
InChIKey: OAASGLOMBQATPO-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 364.45, ALogP 3.48, HBA 4, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)sc(N)c1C#N
InChIKey: QSJXXHXNTUWPBL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.34, ALogP 2.14, HBA 4, HBD 1, PSA 70.12, QED 0.83
Compound (SMILES): Cn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21
InChIKey: XKSXYSHFBZZTJR-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 374.46, ALogP 2, HBA 6, HBD 0, PSA 60.77, QED 0.77
Compound (SMILES): CCN(CC)C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIKey: JNFQZNVFFDGYDN-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 353.49, ALogP 2.07, HBA 3, HBD 0, PSA 60.93, QED 0.83
Compound (SMILES): O=C(C[n+]1ccccc1)Nc1ccccc1[N+](=O)[O-].[Cl-]
InChIKey: OYPYKNKWWHSVHM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.26, ALogP 1.52, HBA 3, HBD 1, PSA 76.12, QED 0.51
Compound (SMILES): COC(=O)c1cccc(Nc2nc3ccccc3nc2C)c1
InChIKey: GYACLAKONSJCGM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.33, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): O=C(CCCc1ccccc1)c1ccccc1
InChIKey: GBUMEGLMTNAXOM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 224.3, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c2ncccc12
InChIKey: MFGOTAIFJMVQSY-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 374.4, ALogP 2.67, HBA 6, HBD 1, PSA 86.11, QED 0.59
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1cccc(O)c1)C1=C(C2)C(=O)CC(C)(C)C1
InChIKey: SORQJVXVJYVHSM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.47, ALogP 4.89, HBA 4, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2Sc1ccccc1[N+](=O)[O-]
InChIKey: PWZDIKWSVYKPKO-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 355.46, ALogP 4.22, HBA 5, HBD 0, PSA 49.62, QED 0.47
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)C1CCCO1
InChIKey: UOPWDURTXUFKDD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.26, ALogP 4.16, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CC(C)c1ccc(OC(=O)NCCO)cc1
InChIKey: CZWJNSIZURPUGY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 223.27, ALogP 1.89, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): O=C(NC(=O)N1CCSCC1)c1c(Cl)cccc1Cl
InChIKey: MUXFSMOAUIBJDU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.21, ALogP 2.89, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1ncc(Cl)c(Cl)c1Cl
InChIKey: WHGAULQOYDLRIR-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 367.57, ALogP 4.9, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(Nc2ccc3c(c2)OCCO3)n1
InChIKey: JUQCOSYBFONDNV-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 299.33, ALogP 2.31, HBA 5, HBD 2, PSA 86.47, QED 0.91
Compound (SMILES): Cc1cccc(N2C(=O)C3CC3C2=O)c1
InChIKey: GQKBFLIMLYQFOR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 201.22, ALogP 1.5, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1
InChIKey: QPNWPFVICLCAAX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.84, ALogP 3.41, HBA 6, HBD 1, PSA 77.16, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NC2CCCCC2)cc1OC1CCN(C(C)C)CC1
InChIKey: UOIMCIZCYJPWTJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.53, ALogP 4.01, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=NC2CCCCC2)c2ccc(F)cc2)cc1
InChIKey: ABECJXUBEBZHPX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.48, ALogP 4.19, HBA 3, HBD 1, PSA 58.53, QED 0.64
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)nc(C)n2)n1
InChIKey: UPAUMDDIHRQCCJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.56, ALogP 4.96, HBA 4, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)no1
InChIKey: CRPXSAKLYOWEFC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.42, ALogP 3.17, HBA 7, HBD 1, PSA 85.84, QED 0.68
Compound (SMILES): CCn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2cc(OC)c(OC)cc2c1=O
InChIKey: JOGUVJANXMPQPS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.43, ALogP 3.06, HBA 7, HBD 1, PSA 88.02, QED 0.7
Compound (SMILES): O=C(Nc1c2c(nc3ccccc13)CCCC2)c1cccc([N+](=O)[O-])c1
InChIKey: LJRSERXNPIWSGH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.37, ALogP 4.27, HBA 4, HBD 1, PSA 85.13, QED 0.57
Compound (SMILES): CCn1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIKey: IUFAEGAKOYDKED-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 309.35, ALogP 1.47, HBA 6, HBD 1, PSA 82.45, QED 0.92
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(CCO)CC1
InChIKey: NAKVLBPJSPESER-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 296.37, ALogP -0.98, HBA 5, HBD 1, PSA 67.33, QED 0.66
Compound (SMILES): CCOc1c(OC)cccc1C(=O)NCC1(c2ccccc2)CCCC1
InChIKey: NCKBHDFBNQUVSA-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 353.46, ALogP 4.34, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): Cc1noc(/C=C/c2cccnc2)c1[N+](=O)[O-]
InChIKey: SRWLVUSPLVSADH-SNAWJCMRSA-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 231.21, ALogP 2.46, HBA 5, HBD 0, PSA 82.06, QED 0.6
Compound (SMILES): CCCN(CCC)CCCNC(=O)CC1Nc2ccccc2NC1=O
InChIKey: VYQPOWAWLALIAN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.48, ALogP 2.44, HBA 4, HBD 3, PSA 73.47, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2cccc(F)c2)o1)N1CCCC1
InChIKey: FLANLUXNKSNEQD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.35, ALogP 2.59, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: USYCMSAZWZYTRR-ATVHPVEESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.4, ALogP 3.42, HBA 4, HBD 2, PSA 101.34, QED 0.47
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: QANINOCQQWLTML-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.25, ALogP 2.31, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): CC12CN3CC(c4ccccc4)(CN(C1)C31CCCCC1)C2=O
InChIKey: MOSKNPSTMCLUSY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.44, ALogP 2.81, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(C)c(N2CCN(CC3CCCCC3)CC2)c1
InChIKey: YFNHLNRRJFTRNW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.46, ALogP 4.01, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)CC1C(=O)Nc2ccccc2N1C(=O)c1ccccc1
InChIKey: TXDIYYBQTFYFSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.45, ALogP 3.69, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: ZGHUHJMSZAYUMP-FMIVXFBMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.53, ALogP 2.94, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): O=C(COC(=O)c1cccnc1Cl)Nc1ccc2c(c1)OCCO2
InChIKey: PXKWKVRXWHDJGL-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 348.74, ALogP 2.3, HBA 6, HBD 1, PSA 86.75, QED 0.67
Compound (SMILES): COc1ccc2c(c1)cc1n2CCN2CCCN=C12.Cl
InChIKey: FAXLXEBWCQWGMF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.32, ALogP 2.12, HBA 4, HBD 0, PSA 29.76, QED 0.78
Compound (SMILES): COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(N)nc3N2)cc1
InChIKey: YOSUSWYMNCDCCD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.41, ALogP 3.02, HBA 7, HBD 2, PSA 87.22, QED 0.75
Compound (SMILES): CCOc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2ccc(N(CC)CC)cc2)C1=O
InChIKey: MYOZOPXTSIPVMP-OBGWFSINSA-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 422.49, ALogP 3.51, HBA 6, HBD 2, PSA 90.98, QED 0.5
Compound (SMILES): COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccco1
InChIKey: VKLUQCLMLWOQOE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.35, ALogP 4.19, HBA 5, HBD 1, PSA 68.54, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: RCNGVTVHKLPPJQ-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 367.84, ALogP 3.87, HBA 3, HBD 2, PSA 63.13, QED 0.72
Compound (SMILES): CC(C)(C)C1CCC(=NNC(=O)CN(c2ccccc2)S(C)(=O)=O)CC1
InChIKey: XWEIGHIPMFJPCY-SILNSSARSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.53, ALogP 3.16, HBA 4, HBD 1, PSA 78.84, QED 0.8
Compound (SMILES): NC(=O)NOCc1c(Cl)cccc1Cl
InChIKey: XWNNHEXUENWLNK-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 235.07, ALogP 2.09, HBA 2, HBD 2, PSA 64.35, QED 0.79
Compound (SMILES): O=C(COc1ccccc1F)Nc1ccc2c(c1)OCCO2
InChIKey: DIRRIWWXQSWFFI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.29, ALogP 2.61, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2CO)cc1
InChIKey: ROHDMTXJNIUWBL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 255.34, ALogP 1.14, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: PMZXEKXKJYVPMH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.5, ALogP 3.04, HBA 8, HBD 1, PSA 100.37, QED 0.44