lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1
InChIKey: FSJBYNWTUIXJKS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 274.36, ALogP 2.44, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C(C)C)c1
InChIKey: LTDNQEZZOBSFAQ-IBGZPJMESA-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 491.59, ALogP 3.11, HBA 8, HBD 2, PSA 123.69, QED 0.5
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccccc3S(C)(=O)=O)n2)cc1
InChIKey: ILXAHLARLXOFRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.47, ALogP 3.47, HBA 6, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): CCOC(=O)CCNC(=O)N1CCCC(CNS(=O)(=O)c2cccs2)C1
InChIKey: NJHCTHFEVYMPGT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.53, ALogP 1.4, HBA 6, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CCc1ccccc1NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: ZWLDVRFVBUQSBW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 501187.2 nM (pChEMBL 3.299999952316284)
Descriptors: MW 392.91, ALogP 6.43, HBA 3, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2NNC(=O)c1cc2ccc3ccccc3c2[nH]1
InChIKey: XRYHGOPVFBXNDX-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 417.42, ALogP 3.44, HBA 6, HBD 3, PSA 101.68, QED 0.34
Compound (SMILES): CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)CC3)c12
InChIKey: AOSOHBROROWIHR-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 7724 nM (pChEMBL 5.111999988555908)
Descriptors: MW 401.46, ALogP 3.15, HBA 5, HBD 1, PSA 97.05, QED 0.72
Compound (SMILES): CC(C)OC(=O)c1ccc(COC(=O)c2cnccn2)cc1
InChIKey: PPEGADUHZHQJMY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.31, ALogP 2.4, HBA 6, HBD 0, PSA 78.38, QED 0.79
Compound (SMILES): Cc1cc[n+](CC(=O)c2cccs2)cc1.[Br-]
InChIKey: XCQYOFYIZOJBLK-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.3, ALogP 2.23, HBA 2, HBD 0, PSA 20.95, QED 0.57
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)c1
InChIKey: SWVDPAAMTCYGKH-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 411.53, ALogP 4.81, HBA 6, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): COC(=O)NNC(=O)Cc1cccc2ccccc12
InChIKey: HONHEYAHVCHWRR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 258.28, ALogP 1.77, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Cc1ccc(C(c2nnnn2C2CCCC2)N2c3ccccc3CC2C)cc1.Cl
InChIKey: RGAZWMXXRJDKEO-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 373.5, ALogP 4.64, HBA 5, HBD 0, PSA 46.84, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccco1
InChIKey: KTFGYHXOGPMTCD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.35, ALogP 4.09, HBA 3, HBD 2, PSA 71.34, QED 0.76
Compound (SMILES): COc1ccccc1OCC(=O)Nc1nc(-c2ccc(Br)cc2)ns1
InChIKey: NLQAPWPGLWDWOD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.29, ALogP 3.99, HBA 6, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): COc1ccc(C(=S)N2CCN(c3ccccc3C)CC2)cc1
InChIKey: JERFSNBUZIQBCL-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 326.47, ALogP 3.5, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1cccc(Cl)c1
InChIKey: MOCUGJSRQUTEEZ-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 418.91, ALogP 3.67, HBA 6, HBD 2, PSA 93.21, QED 0.63
Compound (SMILES): NC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1
InChIKey: DCEBIZOTKFOQPV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 2.23, HBA 3, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2c1
InChIKey: USUXXCCOZZWEJK-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 372.84, ALogP 4.35, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CCn1c(C(=O)N2CCc3ccccc3C2)cc2oc3ccccc3c21
InChIKey: AIWJORBIUMALEQ-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 344.41, ALogP 4.61, HBA 3, HBD 0, PSA 38.38, QED 0.53
Compound (SMILES): Cc1cc(C(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)c(C)n1CCc1ccccc1
InChIKey: DKGXZXQAPWBZIG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.61, ALogP 2.34, HBA 6, HBD 0, PSA 62.62, QED 0.61
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CCC)c1=O
InChIKey: JKWMLOXEPSNHOW-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 387.48, ALogP 3.24, HBA 5, HBD 3, PSA 100.43, QED 0.45
Compound (SMILES): COc1cccc(CNC(=O)Cn2c(=O)n3nc(-c4cccc(F)c4)nc3c3ccccc32)c1
InChIKey: XNQVAEOHSDITDM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.47, ALogP 3.18, HBA 7, HBD 1, PSA 90.52, QED 0.42
Compound (SMILES): CC(NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2
InChIKey: DBIQHFCAMXCREQ-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 432.56, ALogP 4.99, HBA 3, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): CCc1cccc(NC(=O)COc2ccccc2)c1
InChIKey: CVEIFNMXAKDUFP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 255.32, ALogP 3.27, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCOc1ccc(Nc2oc(-c3ccc(COc4ccc(OC)cc4)o3)nc2C#N)cc1
InChIKey: BWPNYOQNOOJQRQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.45, ALogP 5.54, HBA 8, HBD 1, PSA 102.68, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4OC)n2)Cc2cccc(C)c2O3)cc1
InChIKey: FKMXZDLJFHGZAH-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.59, ALogP 5.9, HBA 7, HBD 1, PSA 82.57, QED 0.22
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(SC)cc2)c1
InChIKey: KHKINSFQHMMKAG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.44, ALogP 3.23, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CC[C@]1(c2ccccc2)NC(=O)N(C)C1=O
InChIKey: GMHKMTDVRCWUDX-GFCCVEGCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.26, ALogP 1.47, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CCCCn1c(N)c(NCc2ccccc2OC)c(=O)[nH]c1=O
InChIKey: FLSNRHFZAAEVJQ-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 318.38, ALogP 1.54, HBA 6, HBD 3, PSA 102.14, QED 0.72
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)cc1OC
InChIKey: JLQRAXORCNFVIZ-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 408.42, ALogP 4.44, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1ccc(C(=O)CCNc2ccc(C)c(Cl)c2)cc1
InChIKey: HBLAHAAAVMQJQO-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 303.79, ALogP 4.34, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: GITCWBSPOQDMBY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.46, ALogP 3.78, HBA 4, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: MKAAMOHCOOXCJX-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 350.82 nM (pChEMBL 6.460000038146973)
Descriptors: MW 310.34, ALogP 0.09, HBA 7, HBD 0, PSA 94.39, QED 0.73
Compound (SMILES): CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2Cl)ccc1C
InChIKey: SECDJSMBHLPXJB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 359.81, ALogP 4.04, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): Cc1c(C(=O)N2CC(C)OC(C)C2)[nH]c2ccc(Br)cc12
InChIKey: YHZUJWGLHHRTSO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.24, ALogP 3.49, HBA 2, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): CCOc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O
InChIKey: KJDGWDOKFNAOLF-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 325.37, ALogP 2.85, HBA 4, HBD 3, PSA 79.46, QED 0.79
Compound (SMILES): CCOC(=O)c1ccccc1-c1cn2cc(Cl)ccc2n1
InChIKey: DVXLVAJLSACWNU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.75, ALogP 3.83, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: AXDAXWMTUGIFQI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.53, ALogP 3.69, HBA 8, HBD 1, PSA 87.5, QED 0.53
Compound (SMILES): CCOC(=O)Cc1csc(SCn2nnc3ccccc3c2=O)n1
InChIKey: CINKKNJHTHOYAM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.44, ALogP 2.1, HBA 9, HBD 0, PSA 86.97, QED 0.49
Compound (SMILES): Cc1ccc(C23CC4CC(CC(CC(=O)N5CCOCC5)(C4)C2)C3)cc1
InChIKey: CUVQHYWNHMDFGI-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 353.51, ALogP 4.08, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: YNYUFWVOXWMUJE-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 442.52, ALogP 3.44, HBA 6, HBD 2, PSA 95.42, QED 0.61
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: IGCBCPHGLVHXKC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.36, ALogP 3.46, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): COc1cc(C(=O)Nc2c(C)cc(C)cc2C)c([N+](=O)[O-])cc1OC
InChIKey: LEEFDBUYZXURGL-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 344.37, ALogP 3.79, HBA 5, HBD 1, PSA 90.7, QED 0.66
Compound (SMILES): Cc1cccc2cc(CN(CCCO)C(=O)Nc3cccc(Cl)c3)c(O)nc12
InChIKey: FQTWCLMMQRCMNF-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 399.88, ALogP 4.32, HBA 4, HBD 3, PSA 85.69, QED 0.58
Compound (SMILES): O=C(Nc1nnc(-c2cccc(F)c2)s1)Nc1ccccc1F
InChIKey: OAMGCVIXQZHBCR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.34, ALogP 4.13, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): CC(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1
InChIKey: CHRHKOKSIANFTL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  6860 nM (pChEMBL 5.164000034332275)
Descriptors: MW 429.54, ALogP 3.17, HBA 5, HBD 0, PSA 72.91, QED 0.73
Compound (SMILES): O=C(NN=C(S)Nc1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIKey: DUNLTDLRKRNYCT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.79, ALogP 4.4, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): CC1(C)Cc2ccccc2C(NNC(=O)c2ccccn2)=N1
InChIKey: FYDXTSDJPHQUMZ-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 294.36, ALogP 2.1, HBA 4, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): CSC1=N/C(=C/c2cccnc2)C(=O)N1Cc1ccccc1
InChIKey: MWFXTHSDPFAFRN-XNTDXEJSSA-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 309.39, ALogP 3.18, HBA 4, HBD 0, PSA 45.56, QED 0.82
Compound (SMILES): CC(C)CC(=O)NC(=S)NCCc1ccccc1
InChIKey: AEYFSOJBNMPDSP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.39, ALogP 2.27, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): N#Cc1c(N)n(CCSc2ccccc2)c2nc3ccccc3nc12
InChIKey: OFKNWWXJQIGLBJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.43, ALogP 3.83, HBA 6, HBD 1, PSA 80.52, QED 0.57
Compound (SMILES): CCn1c(=S)sc2c(=O)n(CC(=O)Nc3cccc(Br)c3)c(C)nc21
InChIKey: IQJDFMHZXMJOQP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 439.36, ALogP 3.72, HBA 7, HBD 1, PSA 68.92, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1NC(=O)c1ccco1
InChIKey: RVNOBHUOWVAOOF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.36, ALogP 3.82, HBA 5, HBD 2, PSA 89.8, QED 0.73
Compound (SMILES): O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)N1CCCC1
InChIKey: OYGAFBHRFVJPJC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.4, ALogP 2.77, HBA 6, HBD 0, PSA 89.23, QED 0.47
Compound (SMILES): O=C(NCCc1csc(-c2ccccc2)n1)c1c(F)cccc1Cl
InChIKey: QRWDWOIYMGCWKG-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 360.84, ALogP 4.58, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Oc3ncccn3)cc2)cc1
InChIKey: XZDQRWLDLRLJEY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.39, ALogP 3.08, HBA 6, HBD 1, PSA 90.41, QED 0.73
Compound (SMILES): CCCNC(=O)NC(=O)CSc1nnc(C)n1N
InChIKey: WGYHSVYMCCEEQL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.33, ALogP -0.37, HBA 7, HBD 3, PSA 114.93, QED 0.5
Compound (SMILES): N#CC(c1ccc(F)cc1)c1ccc(C(=O)c2ccc(F)cc2)cc1
InChIKey: NSLYLZYECDXPAV-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 333.34, ALogP 4.85, HBA 2, HBD 0, PSA 40.86, QED 0.64
Compound (SMILES): CCOCCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2
InChIKey: IWSHTNFKZAXYPK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.35, ALogP 2.45, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)C2CCC(=O)N2C2CCCC2)C1
InChIKey: ODBQOHMVJQEFQL-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 349.52, ALogP 2.4, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2c(F)cc(F)cc2Br)no1
InChIKey: JTKGFHUDNSXBLM-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 409.19, ALogP 4.64, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): Cc1cccc(C)c1NC(=O)CS(=O)(=O)c1nc(-c2ccc(Cl)cc2)cn1-c1ccccc1
InChIKey: CGVRKLRYQSVNDH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.99, ALogP 5.22, HBA 5, HBD 1, PSA 81.06, QED 0.41
Compound (SMILES): CCCCC1=CC2=C(OC(C)=O)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIKey: IMZKKUIPCUUUGB-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 402.44, ALogP 3.44, HBA 7, HBD 0, PSA 95.97, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(CC)cc3)c(=O)c3cc4c(cc32)OCO4)cc1
InChIKey: AHWACUVZVCWBMK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.54, ALogP 4.56, HBA 7, HBD 1, PSA 95.86, QED 0.36
Compound (SMILES): CCCCn1c(SCC(=O)N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: WJBXBHGGHAMOJW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.49, ALogP 0.18, HBA 9, HBD 0, PSA 91.36, QED 0.65
Compound (SMILES): Cn1c(CC(=O)c2ccc(Br)cc2)[n+](C)c2ccccc21.[Cl-]
InChIKey: DQRWYYOUWRXKCO-UHFFFAOYSA-M
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 344.23, ALogP 3.19, HBA 2, HBD 0, PSA 25.88, QED 0.53
Compound (SMILES): CCOc1ccc(NC2C=CS(=O)(=O)C2)cc1
InChIKey: WKRPRTLRGCCUJW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 253.32, ALogP 1.81, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): COc1cccc(NC(=O)CC(=O)c2ccccc2)c1
InChIKey: OEDNBPIBTOTXHM-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 269.3, ALogP 2.91, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=c1cc(CSc2nnc(-c3ccccc3)[nH]2)[nH]c2ccccc12
InChIKey: IFPVPNHPAUKUGB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.4, ALogP 3.61, HBA 4, HBD 2, PSA 74.43, QED 0.56
Compound (SMILES): C[n+]1ccn(C(=O)N(c2ccccc2)c2ccccc2)c1.[Cl-]
InChIKey: GZVQDTSESSNHLW-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 278.34, ALogP 3.12, HBA 2, HBD 0, PSA 29.12, QED 0.66
Compound (SMILES): COc1ccccc1N(Cc1cc2cccc(C)c2nc1O)C(=O)C(C)C
InChIKey: AETXHFAHKNQZKZ-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 364.45, ALogP 4.45, HBA 4, HBD 1, PSA 62.66, QED 0.73
Compound (SMILES): CN(Cc1nc(-c2ccncc2)no1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QGHXXZFDOPHMHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.81, ALogP 2.61, HBA 6, HBD 0, PSA 89.19, QED 0.69
Compound (SMILES): Cc1cc(Br)c(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1C
InChIKey: KEUJNUWNTNTGCH-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 367.2, ALogP 3.12, HBA 5, HBD 1, PSA 90.06, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C(=O)NCCN1CCN(C(=O)c2c(OC)cccc2OC)CC1
InChIKey: ISTZECZCSVJVBR-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 457.53, ALogP 1.91, HBA 7, HBD 1, PSA 89.57, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCO)cc1
InChIKey: FMSYAYIBNWCHJW-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 296.33, ALogP 1.81, HBA 4, HBD 1, PSA 69.17, QED 0.45
Compound (SMILES): CN1/C(=C\C(=O)CSc2nnc(NCc3ccccc3)s2)C(C)(C)c2ccccc21
InChIKey: PNJWXNCJYCOIOO-MOSHPQCFSA-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 436.61, ALogP 5.12, HBA 7, HBD 1, PSA 58.12, QED 0.41
Compound (SMILES): CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2)s1
InChIKey: HGAWFJJAEHWEOU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.43, ALogP 2.34, HBA 7, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(O)(c3cccnc3)CC2)cc1
InChIKey: LDWZXHCHGARSGU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.39, ALogP 2.91, HBA 3, HBD 2, PSA 65.46, QED 0.9
Compound (SMILES): Cc1c(NC(=O)C(F)(F)F)ccc2nc3c(=O)n(C)c(=O)n(C)c3nc12
InChIKey: FWQUOOZXXFIIDJ-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 367.29, ALogP 0.99, HBA 7, HBD 1, PSA 98.88, QED 0.65
Compound (SMILES): COc1ccccc1-c1csc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)n1
InChIKey: KJZDMNGHHAUJTD-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 407.45, ALogP 3.72, HBA 6, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): O=C(NCCc1nc2ccccc2n1Cc1ccccc1F)c1ccc(F)cc1
InChIKey: AMNORKWRRMRRLG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.42, ALogP 4.34, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): COC(=O)C1C(=O)c2c(n[nH]c2C)CC1(C)C
InChIKey: LPUVPADPTBIFJS-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 236.27, ALogP 1.27, HBA 4, HBD 1, PSA 72.05, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1C
InChIKey: NEOVEBXUPVDKIZ-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 382.85, ALogP 4.35, HBA 4, HBD 2, PSA 76.02, QED 0.7
Compound (SMILES): Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC(C)C)cc3)CC2)cc1
InChIKey: PKARQRGVCCEWRD-SDNWHVSQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 537.68, ALogP 4.97, HBA 6, HBD 1, PSA 101.74, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(Nc3ccccc3Cl)CC2)cc1
InChIKey: XCBUAOHCWIJYEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.9, ALogP 3.61, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): O=C(Oc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: VHRMRISYMJIWMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.79, ALogP 4.72, HBA 5, HBD 1, PSA 98.54, QED 0.29
Compound (SMILES): O=[N+]([O-])c1c(NCCO)cc(N2CCCCCC2)c2nonc12
InChIKey: DETHGGMNEFCYJQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.34, ALogP 1.92, HBA 8, HBD 2, PSA 117.56, QED 0.63
Compound (SMILES): CC(=O)OCC1OC(C#Cc2ccc(F)cc2F)C=CC1OC(C)=O
InChIKey: DUCQSFOKMHSULU-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 350.32, ALogP 2.13, HBA 5, HBD 0, PSA 61.83, QED 0.47
Compound (SMILES): CC(C)C(C)NC(=O)COc1ccc(OCc2ccccc2)cc1
InChIKey: QEEYEVUUYKWTQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.42, ALogP 3.81, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2[nH]1
InChIKey: BNZRNEVZOMLBKN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 238.29, ALogP 3.45, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): Cc1ccc2oc(=O)n(CCOc3ccccc3)c2c1
InChIKey: FHAZOOKQOLEAGG-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 269.3, ALogP 2.98, HBA 4, HBD 0, PSA 44.37, QED 0.73