lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCCN1CCCNc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIKey: KKYDNQNLCCULFV-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 516.04, ALogP 4.2, HBA 6, HBD 3, PSA 130.6, QED 0.22
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(C)on2)sc(C)c1C
InChIKey: BFRSSLFDXKPWTQ-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 308.36, ALogP 3.09, HBA 6, HBD 1, PSA 81.43, QED 0.88
Compound (SMILES): CCc1cccc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(F)cc2)c1
InChIKey: KBVOTEBRFVZIEA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.5, ALogP 6.26, HBA 2, HBD 1, PSA 34.03, QED 0.42
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: MAGUSOKLJRRXNZ-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 342.31, ALogP 3.41, HBA 6, HBD 1, PSA 115.44, QED 0.33
Compound (SMILES): CCOC(=O)c1c(C)sc(-c2c(-c3ccc(OC)c(F)c3)[nH]c3[nH]c(=O)[nH]c(=O)c23)c1O
InChIKey: ZYPMHOOGXSKBOC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 459.46, ALogP 3.28, HBA 7, HBD 4, PSA 137.27, QED 0.34
Compound (SMILES): CC(=O)c1ccc(NC(=S)N2CCCCCC2)cc1
InChIKey: XLOKFIIJTYUXGR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.4, ALogP 3.46, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): COC(=O)C(C)(C(=O)OC)c1ccccc1[N+](=O)[O-]
InChIKey: UBAZCFQMESGGPA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.24, ALogP 1.2, HBA 6, HBD 0, PSA 95.74, QED 0.35
Compound (SMILES): C=CCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: NOKMBHLKECSGFG-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 360.44, ALogP 2.44, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CC(C)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)O
InChIKey: SFXNLOPHCQYBNS-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 388.49, ALogP 5.49, HBA 4, HBD 1, PSA 73.98, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(O)COc2ccccc2)n(C)c1=O
InChIKey: YNARQTRGBVMTCM-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 427.51, ALogP 1.25, HBA 9, HBD 1, PSA 94.52, QED 0.64
Compound (SMILES): Cl.Cl.NCCc1c[nH]cn1
InChIKey: PPZMYIBUHIPZOS-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): O=C(NCC1CCCO1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1
InChIKey: GJEWRMIPIUMKTB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.56, ALogP 3.99, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): NC(CSCc1cccc(Br)c1)C(=O)O
InChIKey: ITDOKAYVBRTEEO-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 290.18, ALogP 2.09, HBA 3, HBD 2, PSA 63.32, QED 0.87
Compound (SMILES): O=C(Nc1c(-c2ccccc2)nc2ncccn12)c1cc2ccccc2oc1=O
InChIKey: DETGGXQIEIBXFZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 382.38, ALogP 3.76, HBA 6, HBD 1, PSA 89.5, QED 0.48
Compound (SMILES): O=C1NC(c2ccc(Cl)cc2)Oc2ccccc21
InChIKey: FSKJCHUOYBRXMU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.69, ALogP 3.16, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: KZBUMIMZCQAOJI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.32, ALogP 2.18, HBA 6, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIKey: MHRNCJCMTJEVLK-DEOSSOPVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 577.68, ALogP 4.25, HBA 7, HBD 4, PSA 151.51, QED 0.23
Compound (SMILES): COc1cccc(CNC(=O)C(c2ccc(Cl)cc2)C(C)C)c1
InChIKey: LJVBCXIUNMIIHN-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 331.84, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(NCc1cccs1)C(=O)NC1CCCCC1.O=C(O)C(=O)O
InChIKey: FJFYACAZTSDIQH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.41, ALogP 2.68, HBA 3, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Nc1nc(CN2CCN(c3ccccc3)CC2)nc(N2CCCc3ccccc32)n1
InChIKey: XAPUHHALCZTLTF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.52, ALogP 2.86, HBA 7, HBD 1, PSA 74.41, QED 0.72
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NCc1cc(F)cc2c1OCOC2
InChIKey: MCEIQQALINQHMV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.39, ALogP 2.65, HBA 5, HBD 1, PSA 65.38, QED 0.93
Compound (SMILES): Cc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O
InChIKey: CDCKEABDLGAAEC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.74, ALogP 2.83, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Cl
InChIKey: UKNYCZDDQAMRBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.76, ALogP 2.96, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccccn1
InChIKey: GDUYHENRGNXABY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.6, ALogP 3.52, HBA 9, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): O=C(COc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: YGZGDXZUVSMODG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.41, ALogP 4.95, HBA 3, HBD 0, PSA 31.23, QED 0.46
Compound (SMILES): O=C1CN(C(=S)Nc2ccccc2Cl)CCN1
InChIKey: ZZZMZKNXBCZATI-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 269.76, ALogP 1.47, HBA 2, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): COc1ccccc1N/C=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: VKILAOPJBNOLEI-VAWYXSNFSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 290.33, ALogP 3.55, HBA 4, HBD 2, PSA 73.73, QED 0.72
Compound (SMILES): CCc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)NC3CCCC3)c2=O)cc1
InChIKey: ZMDZXCQVJONNLT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.56, ALogP 3.99, HBA 6, HBD 1, PSA 73.1, QED 0.5
Compound (SMILES): O=C(Cc1cccc2ccccc12)OCn1nnc2ccccc2c1=O
InChIKey: UWTLVFMNCNSSAW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.36, ALogP 2.69, HBA 6, HBD 0, PSA 74.08, QED 0.53
Compound (SMILES): CC(C)=CCSc1nnc(CCNC(=O)OC(C)(C)C)o1
InChIKey: XDMYEGIAXUSLEM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.42, ALogP 3.2, HBA 6, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): COC(=O)c1cc2sc(Cl)cc2n1Cc1nc(-c2ccc(OC)cc2)oc1C
InChIKey: ADEGMMJIRVHTBV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.89, ALogP 5.16, HBA 7, HBD 0, PSA 66.49, QED 0.42
Compound (SMILES): Cc1ccc(C)c(OCC(=O)N2CCN(c3ncccn3)CC2)c1
InChIKey: COGJDPZFFIQFTO-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 326.4, ALogP 1.82, HBA 5, HBD 0, PSA 58.56, QED 0.86
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccoc3)n2)c(OC)c1
InChIKey: XELANEAUUFFMIR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.34, ALogP 3.37, HBA 6, HBD 1, PSA 69.41, QED 0.75
Compound (SMILES): CC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: CQHCKCAUPXMJRY-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  44784 nM (pChEMBL 4.348999977111816)
Descriptors: MW 316.2, ALogP 3.4, HBA 2, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CSC1=N/C(=C\c2ccc(C)s2)C(=O)S1
InChIKey: UFWPFWLRSPGECK-YVMONPNESA-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 255.39, ALogP 3.39, HBA 5, HBD 0, PSA 29.43, QED 0.72
Compound (SMILES): SC1=NNC2(CC3CC2C2CCCC32)NN1
InChIKey: AEBUDOINXVPMRN-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.36, ALogP 1.04, HBA 4, HBD 4, PSA 48.45, QED 0.48
Compound (SMILES): CCc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(CC)cc3)n2)cc1
InChIKey: MEZQIAIRAWGGSU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.46, ALogP 4.71, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): Br.CCCC1CC(=O)OC1(C)C(=O)CSc1n[nH]c(-c2ccccc2)n1
InChIKey: CDUKKDDUBGQFBF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.45, ALogP 3.25, HBA 6, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): COc1ccccc1C(O)(C(=O)NNc1ccccc1C)c1ccccc1OC
InChIKey: FYGXEAFVJOSJLG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.46, ALogP 3.39, HBA 5, HBD 3, PSA 79.82, QED 0.54
Compound (SMILES): CC(C)c1ccc(C(=O)NC2=NCCS2)cc1
InChIKey: GRXDKWWLFPZLIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.35, ALogP 2.64, HBA 3, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIKey: XFLIIYUQKBOARX-BJMVGYQFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.84, ALogP 3.49, HBA 4, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): Nc1ccc(N2CCCCC2)c(Cl)c1
InChIKey: NIGYLYWAEONQRX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 210.71, ALogP 2.91, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): O=S(=O)(Cc1noc(-c2ccc(Cl)cc2)n1)Cc1ccco1
InChIKey: HPJFSCRISBQBMV-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 338.77, ALogP 3.1, HBA 6, HBD 0, PSA 86.2, QED 0.71
Compound (SMILES): Cc1cc(-c2ccccc2)n2nc(-c3cccc(Br)c3)cc2n1
InChIKey: OVLASFQBIMNHJQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.25, ALogP 5.13, HBA 3, HBD 0, PSA 30.19, QED 0.49
Compound (SMILES): Cc1ccc(N2C(=O)CC(N3CCN(C4CCc5ccccc5C4)CC3)C2=O)cc1
InChIKey: QNPPOHQNSDTRLK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.53, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CC(C)Cc1nc(SCC(=O)N2CC(C)OC(C)C2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: CRKKUGBHCBGSLJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.55, ALogP 0.95, HBA 9, HBD 0, PSA 99.32, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1
InChIKey: SCWVTZOUOHYIOP-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 451.51, ALogP 2.43, HBA 9, HBD 2, PSA 127.31, QED 0.39
Compound (SMILES): CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)sc2c1CCCC2
InChIKey: CIDRMTABINCFNT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.58, ALogP 3.13, HBA 7, HBD 2, PSA 89.43, QED 0.32
Compound (SMILES): CC/C(NCc1cccnc1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: SSEAPTVZZBUDFT-FOCLMDBBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 2.25, HBA 5, HBD 2, PSA 91.4, QED 0.62
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)cc1)c1ccccc1
InChIKey: LSMYRSSSEFHZLX-NBVRZTHBSA-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 290.37, ALogP 3.59, HBA 3, HBD 0, PSA 36.26, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccc(Br)s4)CC3)CC2)c1C
InChIKey: YCONNFGVAURJLS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 554.58, ALogP 4.56, HBA 5, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): Cc1ccc(CCN2CC(C(=O)O)CC2=O)cc1
InChIKey: ARRIDUGUVCPYMT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.29, ALogP 1.47, HBA 2, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): CNc1nc(-c2ccccc2)cc(C)c1S(C)(=O)=O
InChIKey: PMOYDVRHRMHUST-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.36, ALogP 2.5, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): c1coc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)c1
InChIKey: UENSIXLPLYMXMK-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 333.35, ALogP 4.11, HBA 6, HBD 1, PSA 60.93, QED 0.61
Compound (SMILES): CSc1ccccc1NC(=O)COc1ccccc1Cl
InChIKey: GEKOGOAIKIJKKF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.8, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIKey: PTOCXXLEBNEJHW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 409.45, ALogP 3.05, HBA 7, HBD 1, PSA 102.53, QED 0.5
Compound (SMILES): COc1ccc(C(=O)c2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(F)c2)cc1Br
InChIKey: CQAKRNSGNSPUAU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 515.35, ALogP 4.93, HBA 4, HBD 0, PSA 49.85, QED 0.45
Compound (SMILES): CCCCc1cc2ccccc2c(OCCN(C)C)n1.Cl
InChIKey: SEYCAKMZVYADRS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 272.39, ALogP 3.52, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): CN(C(=O)c1sc2nc(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3)c1ccccc1
InChIKey: PCJLRUAPDILPSW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 436.58, ALogP 4.61, HBA 6, HBD 1, PSA 71.69, QED 0.65
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: MSIIQGRNGMMSTR-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 348.36, ALogP 2.86, HBA 5, HBD 3, PSA 100.01, QED 0.53
Compound (SMILES): CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1
InChIKey: RVSUUBHUMQJBEY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 477.01, ALogP 4.71, HBA 6, HBD 1, PSA 92.26, QED 0.39
Compound (SMILES): COc1ccc(C)cc1C(=O)CCC(=O)NC1CCCCC1
InChIKey: IEILMFNYMYXDPY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: QDFFHIGGEACNEW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.53, ALogP 5.15, HBA 6, HBD 0, PSA 77.24, QED 0.3
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)C3CCCC3)ccc12
InChIKey: VKPINHOPIAUEAS-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 271.32, ALogP 3.23, HBA 3, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChIKey: PNOPOCDNOJSYNF-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 408.52, ALogP 3.21, HBA 3, HBD 2, PSA 89.26, QED 0.6
Compound (SMILES): COC(=O)c1cc2c(=O)c3ccccc3oc2nc1C
InChIKey: MTSZVZPLJICGIH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.26, ALogP 2.44, HBA 5, HBD 0, PSA 69.4, QED 0.5
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1ccccn1
InChIKey: UIRZFLDAYHVJOK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 240.26, ALogP 2.29, HBA 3, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): COc1ccccc1OCCNC(=O)c1cc(SC)ccc1Cl
InChIKey: QJNGGPNCUYDGFF-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 351.86, ALogP 3.88, HBA 4, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1
InChIKey: IFQGGAHTPJSUOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.4, ALogP 1.1, HBA 5, HBD 3, PSA 92.35, QED 0.57
Compound (SMILES): CC(C)CC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: UUIVHXHNUPXEHE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 386.5, ALogP 2.93, HBA 7, HBD 0, PSA 80.29, QED 0.76
Compound (SMILES): CN(C)N(C(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C1CCS(=O)(=O)C1
InChIKey: XEEYWYPWKAKQSI-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 430.56, ALogP 2.71, HBA 7, HBD 0, PSA 75.51, QED 0.58
Compound (SMILES): CN(CCOc1cccc2ccccc12)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: MFOKTLSBAOSGEW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 291.39, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCc3ccco3)ccc2n(C)c1=O
InChIKey: QJPSWHDBQJKCHN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.55, ALogP 1.04, HBA 8, HBD 2, PSA 132.41, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)S(=O)(=O)c1cccs1
InChIKey: AXVFTGCWSFMTPS-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 418.5, ALogP 2.29, HBA 6, HBD 2, PSA 105.48, QED 0.57
Compound (SMILES): Cn1cc(Br)c(-c2cccc(NC(=O)CCCC(=O)O)c2)n1
InChIKey: XTPPEFQTKLHVOK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.22, ALogP 3.04, HBA 4, HBD 2, PSA 84.22, QED 0.82
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccccc2)c1
InChIKey: ANZAEVCJXRLMIU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.51, ALogP 2.19, HBA 6, HBD 1, PSA 94.17, QED 0.65
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIKey: BEFGPWGZKGDJII-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 348.42, ALogP 2.16, HBA 3, HBD 2, PSA 78.67, QED 0.88
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)cc1
InChIKey: QPFAWZZMIDBGTK-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 430.35, ALogP 3.68, HBA 6, HBD 1, PSA 84.5, QED 0.65
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C
InChIKey: SDGDWRYYHQOQOJ-GHTYMFTESA-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 552.66, ALogP 4.38, HBA 8, HBD 0, PSA 108.5, QED 0.3
Compound (SMILES): CC(C)(C)c1cc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2cccnc2)cc1
InChIKey: RNEPYOYPYVRHPN-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 381.46, ALogP 1.8, HBA 5, HBD 1, PSA 89.4, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1OC
InChIKey: UJFDGGPUQFRGFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.78, ALogP 3.3, HBA 4, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)c([N+](=O)[O-])c1
InChIKey: SBOXXAVLXUWGLE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.38, ALogP 2.91, HBA 6, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): COC(=O)C1CCN(C(=O)N2CCOCC2)CC1
InChIKey: VFNJYPDVHNTYDV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 256.3, ALogP 0.32, HBA 4, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): c1cc(CNc2ccc3c(c2)OCCO3)ccn1
InChIKey: ZEHRBOVXNPCYAK-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 = 6767 nM (pChEMBL 5.170000076293945)
Descriptors: MW 242.28, ALogP 2.46, HBA 4, HBD 1, PSA 43.38, QED 0.9