lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NNC(=O)C1CCCCC1)c1ccncc1
InChIKey: GMZZWLJZGRVSAH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 247.3, ALogP 1.42, HBA 3, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): c1ccc(CC(NCc2ccco2)c2ccccc2)cc1
InChIKey: VMNIIKOXLGLGFQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.37, ALogP 4.35, HBA 2, HBD 1, PSA 25.17, QED 0.72
Compound (SMILES): COc1ccccc1CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: SFNHBQIEHJDWPJ-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 299.33, ALogP 2.28, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: GVYLCXRTLQJTFX-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 346.77, ALogP 3.32, HBA 5, HBD 0, PSA 72.68, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNC3=NS(=O)(=O)C(c4ccc(C)cc4)=C3C)CC2)cc1
InChIKey: BJCDXFNDKUTXAY-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 468.58, ALogP 2.41, HBA 6, HBD 1, PSA 91.31, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2c1CC(C)(C)OC2
InChIKey: LKVSKYQZAGSOAD-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 373.47, ALogP 4.34, HBA 5, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CC(C)NCCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIKey: SIOFOPFDSHAMPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.63, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CCOc1ccc(C(=O)SC2=NCCS2)cc1
InChIKey: ITCAGLIOSCCRAU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.38, ALogP 3.06, HBA 5, HBD 0, PSA 38.66, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(-c3ccco3)ccc2=O)cc1Cl
InChIKey: AIUYQJHNJAYHJJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.77, ALogP 3.1, HBA 5, HBD 1, PSA 77.13, QED 0.79
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2ncccc2c1
InChIKey: DYEOQRDTBKASKV-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 324.41, ALogP 4.22, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)cc1F
InChIKey: SOVPDUOTWSXFBR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.46, ALogP 5.13, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc21
InChIKey: LZYCGSJBRSQTPD-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 389.54, ALogP 4.86, HBA 3, HBD 0, PSA 28.48, QED 0.64
Compound (SMILES): CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)NC(C)(C)C)(C2)C3
InChIKey: FWZUWJDNCPRULB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.55, ALogP 4.16, HBA 2, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)c1C
InChIKey: YSMCQKLGUHZKHZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.49, ALogP 3.61, HBA 5, HBD 2, PSA 108.57, QED 0.34
Compound (SMILES): COC(=O)Cc1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: LJDLQGUNVGQQFQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.48, ALogP 3.06, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CC(=O)Nc1nnc(CCN(CCc2nnc(NC(C)=O)s2)[N+](=O)[O-])s1
InChIKey: CDHMYDDRYQILLE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 400.45, ALogP 0.59, HBA 10, HBD 2, PSA 156.14, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nn2)CC1
InChIKey: DJZHAASERPCPFC-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 437.93, ALogP 3.57, HBA 6, HBD 1, PSA 70.59, QED 0.64
Compound (SMILES): COc1ccccc1N1CCNC(C)C1=O.Cl
InChIKey: VEGIOFXJOXJFEL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.27, ALogP 1.02, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)Nc2ccccn2)c(C)n(C)c1C
InChIKey: PISWONLUAGTQIK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.4, ALogP 2.01, HBA 6, HBD 1, PSA 90.29, QED 0.84
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1cccs1
InChIKey: MEKBZXCCVZGVRJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.33, ALogP 3.75, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Clc1ccc(Oc2nc(Oc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1
InChIKey: ZBHSJSWHOONOIP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.27, ALogP 4.6, HBA 7, HBD 0, PSA 69.6, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)c1
InChIKey: XPZSKTMTRDBTQE-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 348.49, ALogP 4.31, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2nc(C)cc2C)c2ccccc12
InChIKey: HPUGOKKTBMJREY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.41, ALogP 3.29, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CSc1nnc2n(C)c3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3
InChIKey: PRYVCTIVKSMQHO-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 352.46, ALogP 3.18, HBA 6, HBD 0, PSA 52.19, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1OC
InChIKey: DUISJTGXDYIOCE-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 354.45, ALogP 2.97, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): CCOc1ccccc1OCCCC(=O)Nc1cccc(-n2cnnn2)c1C
InChIKey: VTAXXSFCKNJUHL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.44, ALogP 3.17, HBA 7, HBD 1, PSA 91.16, QED 0.57
Compound (SMILES): O=C(CCc1nnc(CCCc2ccccc2)o1)NC(C1CC1)C1CC1
InChIKey: SRLXZKQBCMCCFO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.47, ALogP 3.48, HBA 4, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): CCCCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O
InChIKey: OYDKEZHGVJMVHT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.31, ALogP 0.15, HBA 4, HBD 2, PSA 95.58, QED 0.7
Compound (SMILES): Clc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
InChIKey: OKWVBGQZABLBME-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.8, ALogP 3.65, HBA 6, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2ccc(Cl)cc2)c1=O
InChIKey: MEAPDWHJBOHSMS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.93, ALogP 3.96, HBA 6, HBD 3, PSA 128.91, QED 0.36
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)cc1OC
InChIKey: KFFBKNBSPMZLGT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.5, ALogP 4.77, HBA 6, HBD 1, PSA 73.34, QED 0.26
Compound (SMILES): Cc1nonc1-c1n[nH]c(-c2nonc2N)n1
InChIKey: ZQZQNNAHUAEZSY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.18, ALogP -0.2, HBA 9, HBD 2, PSA 145.43, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c(C)c1
InChIKey: CAUXBEUCVQKEPI-INIZCTEOSA-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 432.55, ALogP 4.49, HBA 7, HBD 1, PSA 97.56, QED 0.7
Compound (SMILES): C=CCNc1nc(S)nc2cc(OC)c(OC)cc12
InChIKey: LCONKWPIYNOXNL-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 277.35, ALogP 2.53, HBA 6, HBD 2, PSA 56.27, QED 0.5
Compound (SMILES): COc1cc(NC(=O)CCCN2C(=O)CCC2=O)c(OC)cc1Cl
InChIKey: PFXVINVKZXNTMW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.79, ALogP 2.22, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(C(=O)Nc3cccc(C#N)c3)C2)CC1
InChIKey: OHFFGNARUBQNCU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 376.48, ALogP 2.23, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)C(OC(=O)CNC(=O)COc2ccccc2C)c2ccccc2)cc1
InChIKey: NQMLVCYHYURMMV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.49, ALogP 3.97, HBA 5, HBD 1, PSA 81.7, QED 0.41
Compound (SMILES): COc1ccc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1OC
InChIKey: XGMVNTALRMPIGY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.4, ALogP 4.14, HBA 6, HBD 0, PSA 62.31, QED 0.52
Compound (SMILES): Cc1ccc2nc3nc(NCC4CCCO4)c(C(=O)NCC4CCCO4)cc3c(=O)n2c1
InChIKey: TYJAQYYIAVZDEF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.5, ALogP 2.05, HBA 8, HBD 2, PSA 106.85, QED 0.57
Compound (SMILES): CCOC(=O)C(Cc1ccc(NC(=O)/C(=C/c2ccc(OC(C)=O)cc2)NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: DKXZTQMNGUHVLK-PKAZHMFMSA-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 583.6, ALogP 3.5, HBA 8, HBD 2, PSA 148.18, QED 0.16
Compound (SMILES): FC(F)(F)c1cnc(Sc2nc3nccc(-c4ccc(Cl)cc4)n3n2)c(Cl)c1
InChIKey: JLLFVMCZYYQSHT-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 442.25, ALogP 5.66, HBA 6, HBD 0, PSA 55.97, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OC2CCCCC2=O)cc1
InChIKey: TZWIDMGCFRFVAG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.44, ALogP 1.32, HBA 6, HBD 1, PSA 109.85, QED 0.74
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1
InChIKey: PNOIOWJTHZYMJA-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 395.53, ALogP 4.07, HBA 6, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Clc1ccc(C(c2nnnn2C2CCCCC2)N(Cc2cccnc2)Cc2ccco2)cc1
InChIKey: PKCNPABXYDNWKF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.99, ALogP 5.61, HBA 7, HBD 0, PSA 72.87, QED 0.34
Compound (SMILES): CCN1C(=O)C(=O)N(CC(=O)NC(C)CCc2ccccc2)C1=O
InChIKey: MOHJGKBCLAGDFO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 0.93, HBA 4, HBD 1, PSA 86.79, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(CCC(=O)NCc2cc(Br)ccc2OC)c1C
InChIKey: UWXFKHFLORBCTG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.33, ALogP 3.83, HBA 4, HBD 2, PSA 80.42, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)no1
InChIKey: JZJRSLLJUOQBBR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 402.45, ALogP 2.38, HBA 6, HBD 2, PSA 117.68, QED 0.66
Compound (SMILES): COc1ccccc1OCc1nc(-c2cccc(C)c2)no1
InChIKey: ZSICIGWNGVKCHH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.33, ALogP 3.63, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): CC(=O)C(C(C)=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1
InChIKey: MZVPTQQLBLFTFQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.57, ALogP 3.55, HBA 6, HBD 2, PSA 126.48, QED 0.45
Compound (SMILES): N#CC1=C(N)N=C(SCc2ccccc2)C(C(N)=O)C12CCCCC2
InChIKey: GHRWYBREJBVHDV-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 354.48, ALogP 3.08, HBA 5, HBD 2, PSA 105.26, QED 0.87
Compound (SMILES): Cc1coc2cc3oc(=O)c(CC(=O)NCc4cccc(Cl)c4)c(C)c3cc12
InChIKey: PEHFVQRVMDXANS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.84, ALogP 4.67, HBA 4, HBD 1, PSA 72.45, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1
InChIKey: JGIFMPJQFPUQDY-JLHYYAGUSA-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 319.45, ALogP 4.58, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1ccc(C2C=C(C)Nc3nc4ccccc4n32)cc1
InChIKey: AALMRCUSSDYMBE-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 291.35, ALogP 3.96, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Oc3nc(C)nc4sc(-c5ccccc5)cc34)cc2)cc1OC
InChIKey: ZBMKRIYYNHLEHS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 497.58, ALogP 6.73, HBA 7, HBD 1, PSA 82.57, QED 0.27
Compound (SMILES): CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1NCCc1ccc(OC)c(OC)c1
InChIKey: UUJMUEZTDVHYSB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.92, ALogP 5.05, HBA 6, HBD 1, PSA 69.68, QED 0.51
Compound (SMILES): O=C(CCCSc1nc(O)c2c3c(sc2n1)CCC3)NCCO
InChIKey: NNVTUKLUIBQQHJ-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 353.47, ALogP 1.87, HBA 7, HBD 3, PSA 95.34, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)C1C2CCCCC21
InChIKey: KDKAQQOPQDYKCS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 229.32, ALogP 3.37, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(O)c1ccc(-c2ccco2)n1Cc1ccccc1
InChIKey: QHVAQCHFOXEJLA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.28, ALogP 3.49, HBA 3, HBD 1, PSA 55.37, QED 0.79
Compound (SMILES): CCCSc1nnc(N2C(=O)CC(c3ccsc3)C3=C2CCCC3=O)s1
InChIKey: QVTSTIRYBAHTGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.57, ALogP 4.63, HBA 7, HBD 0, PSA 63.16, QED 0.54
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)NNS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)n1
InChIKey: IOFGWSSJNBZDLY-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 425.39, ALogP 2.22, HBA 6, HBD 2, PSA 105.98, QED 0.61
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)CC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C)cc1
InChIKey: PVIKHEIJZTUQNH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.5, ALogP 3.92, HBA 7, HBD 2, PSA 144.71, QED 0.2
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccco1
InChIKey: WRGUVNXNRMCKCI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.75, ALogP 3.02, HBA 4, HBD 1, PSA 54.71, QED 0.95
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2[S+]3[O-])C1
InChIKey: BWSJVBVLSOTECQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 516.62, ALogP 4.43, HBA 5, HBD 0, PSA 89.98, QED 0.37
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)C(=O)NC3CCCC3)ccc12
InChIKey: BCFNABBBBALEKJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.37, ALogP 2.93, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCN(Cc2c[nH]c3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: LLRKCBQSIZRLBN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.33, ALogP 3.65, HBA 3, HBD 1, PSA 48.57, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCC3=CCCCC3)nc2c1
InChIKey: IABVMXQNIYBEHU-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 408.55, ALogP 3.72, HBA 6, HBD 1, PSA 89.27, QED 0.53
Compound (SMILES): Cc1cc(Br)cc(Cl)c1OC(=O)c1cnccn1
InChIKey: ZAAJGVRZUXVMGL-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 327.56, ALogP 3.42, HBA 4, HBD 0, PSA 52.08, QED 0.63
Compound (SMILES): CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1
InChIKey: CMESMMCRWDAVDD-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.63, ALogP 1.01, HBA 5, HBD 1, PSA 82.19, QED 0.56
Compound (SMILES): O=C(CSc1n[nH]c2c3cc(S(=O)(=O)N4CCOCC4)ccc3nc-2n1)Nc1ccccc1Cl
InChIKey: BEPPTHZGKDMYPH-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 519.01, ALogP 2.86, HBA 8, HBD 2, PSA 130.17, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccc(Cl)cc1
InChIKey: UIGTWCXRJSOGMP-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 380.83, ALogP 3.11, HBA 4, HBD 2, PSA 95.94, QED 0.71
Compound (SMILES): Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1C(C)C(=O)NCc1cccc(Br)c1
InChIKey: ZCRZMPVJYXFPBB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.38, ALogP 4.44, HBA 5, HBD 1, PSA 68.92, QED 0.46
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccs1
InChIKey: HBNQGNRHHYSKLU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.46, ALogP 3.56, HBA 5, HBD 1, PSA 65.79, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: XSBOJWUPSZFPAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 41950 nM (pChEMBL 4.380000114440918)
Descriptors: MW 280.28, ALogP 2.81, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)Nc3cc(OC)ccc3OC)n2)cc1
InChIKey: GKBXUAOSMNVRNR-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 383.4, ALogP 3.33, HBA 7, HBD 1, PSA 95.71, QED 0.64
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(C)C2=O)c(C)n1-c1cccc(O)c1
InChIKey: OOKBNDKJSKBKTB-NVNXTCNLSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.46, ALogP 3.63, HBA 5, HBD 1, PSA 45.47, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1ccccc1)=N2
InChIKey: KJEBMXZHQUISOU-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.38, ALogP 4.03, HBA 5, HBD 1, PSA 59.12, QED 0.79
Compound (SMILES): N#Cc1cc(N2CCOCC2)nc2ccccc12
InChIKey: FZQHJDATHGLUFA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.28, ALogP 1.94, HBA 4, HBD 0, PSA 49.15, QED 0.76
Compound (SMILES): O=C(COC(=O)c1cnccn1)c1ccc2ccccc2c1
InChIKey: TWFIXVKOSHDGPY-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 292.29, ALogP 2.67, HBA 5, HBD 0, PSA 69.15, QED 0.55
Compound (SMILES): COCCCNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIKey: VNVQAIASQZYVBV-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 454.48, ALogP 2.05, HBA 8, HBD 1, PSA 125.47, QED 0.27
Compound (SMILES): O=C(NNc1ccc(Cl)cc1)c1c(F)cccc1Cl
InChIKey: CBPMZNQDJVYQSV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.13, ALogP 3.89, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COC(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: GNBNXKBBMFFTRD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  23955 nM (pChEMBL 4.620999813079834)
Descriptors: MW 298.3, ALogP 3.08, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): COC(=O)CNc1c(-c2ccccn2)nc2ccc(Br)cn12
InChIKey: WQFLVOHCRSXFSU-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 361.2, ALogP 2.74, HBA 6, HBD 1, PSA 68.52, QED 0.72
Compound (SMILES): Cc1cc2n(n1)C(c1cn(-c3ccccc3)nc1C)Nc1c(C)cccc1-2
InChIKey: HFJGFIKIJONBNH-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 355.45, ALogP 4.63, HBA 5, HBD 1, PSA 47.67, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2cccnc2)cc1OC
InChIKey: NEIFDWQDXOLTIG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 464.5, ALogP -0.12, HBA 8, HBD 2, PSA 136.16, QED 0.52
Compound (SMILES): Cc1nc(N2CCCC2)ncc1C(=O)NCc1ccc(F)cc1
InChIKey: XMYXNYNUOZIFPC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.36, ALogP 2.45, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): COc1ccccc1OCC#CCN1CCCC1.O=C(O)C(=O)O
InChIKey: FHUDZWBQPKNXRU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.32, ALogP 2.17, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCOc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1
InChIKey: UXEZGWBHGISAAU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.45, ALogP 5.19, HBA 5, HBD 0, PSA 49.17, QED 0.42
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cnn3c(C)cc(C)nc23)CC1
InChIKey: QBSPUVMXBWTPCN-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 330.39, ALogP 1.76, HBA 6, HBD 0, PSA 76.8, QED 0.8