lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C(=O)NCC2CCCO2)cc2oc3ccccc3c21
InChIKey: IWPIEYRDDHWEBM-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 298.34, ALogP 2.83, HBA 4, HBD 1, PSA 56.4, QED 0.81
Compound (SMILES): CC(OC(=O)c1oc2ccccc2c1COc1ccccc1)C(N)=O
InChIKey: QRVOSMWLOQEFEI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.35, ALogP 3.04, HBA 5, HBD 1, PSA 91.76, QED 0.7
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: YRMBGCRUNSVBOP-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 559.85, ALogP 4.94, HBA 5, HBD 3, PSA 127.36, QED 0.23
Compound (SMILES): CC(OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)C(=O)N(C)Cc1ccccc1
InChIKey: PLCIYDOVNIAKTJ-XSFVSMFZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: PUBCHEM_BIOASSAY: Counterscreen for vasopressin 1 receptor (V1R) agonists: Fluorescence-based cell-based high throughput dose response assay for agonists of the Oxytocin Receptor (OXTR). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434964 (Confirmation screen (V1R agonists in triplicate)), 434969 (Counterscreen (OXTR agonists in triplicate)), 2797 (Counterscreen (V1R agonists in singlicate))]
Measurement: EC50 > 9969 nM (pChEMBL 5.000999927520752)
Descriptors: MW 391.47, ALogP 3.25, HBA 5, HBD 0, PSA 73.64, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccccc3)n2)cc1
InChIKey: QFQKHZIFKGTBCE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.51, ALogP 2.72, HBA 8, HBD 3, PSA 130.51, QED 0.36
Compound (SMILES): O=C(NCc1ccccn1)c1cc(-c2ccccc2)on1
InChIKey: GJQXZALJUVJXBC-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 279.3, ALogP 2.67, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOc1ccc(C(=O)NCc2ccccc2)cc1Br
InChIKey: DIIOHPWBYIARRJ-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 334.21, ALogP 3.78, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(Cc2ccncc2)C1
InChIKey: MHYOJCCXXFOJOM-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 356.47, ALogP 4.43, HBA 3, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): O=C(CSc1nccc(O)n1)c1ccccc1Br
InChIKey: BVCRIZDNKMWBHL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.19, ALogP 2.92, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)nc(-c3ccco3)c2CS1
InChIKey: YRFYJQIOOIYACL-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 493.03, ALogP 5.4, HBA 6, HBD 0, PSA 73.37, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1
InChIKey: WHIWGRCYMQLLAO-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 242.32, ALogP 3.75, HBA 3, HBD 1, PSA 48.14, QED 0.87
Compound (SMILES): CCn1c(SCCOc2ccc(Cl)cc2)nnc1-c1cccs1
InChIKey: MIMVYAYAKVFXDV-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 365.91, ALogP 4.85, HBA 6, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): Oc1ccc(N2CCN(c3ncnc4sc(-c5ccccc5)cc34)CC2)cc1
InChIKey: OLNNUFFSADAYPY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.5, ALogP 4.39, HBA 6, HBD 1, PSA 52.49, QED 0.56
Compound (SMILES): Cc1cc(CNC(=O)COc2ccc(F)cc2)c2ccccc2n1
InChIKey: PGHYRRBPOJGISY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.36, ALogP 3.38, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1cc(Cl)cc(C)c1OCCNCc1ccccc1.O=C(O)C(=O)O
InChIKey: GHFQIWPNHXCFDR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.81, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CS(=O)(=O)c1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2
InChIKey: XCRQNUSEZCAJHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.42, ALogP 2.94, HBA 5, HBD 0, PSA 75, QED 0.85
Compound (SMILES): Cc1cc(-c2ccco2)n(CC(=O)NCCN(C)C)n1
InChIKey: DDQGTSSSQUPFGV-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 276.34, ALogP 1.13, HBA 5, HBD 1, PSA 63.3, QED 0.86
Compound (SMILES): CCSc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)s1
InChIKey: BKSWHJNPGLRALY-LBPRGKRZSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.49, ALogP 3.18, HBA 6, HBD 2, PSA 83.98, QED 0.57
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)s1
InChIKey: MTKBSRGJMZWHOZ-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 496.6, ALogP 2.71, HBA 12, HBD 2, PSA 141.36, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: JIKRTXPPRWWOGY-QHHAFSJGSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.38, ALogP 4.47, HBA 5, HBD 1, PSA 60.45, QED 0.67
Compound (SMILES): CON(C)c1nc(OCCNC(=O)OCc2ccc(Cl)cc2C)nc(N(C)C)n1
InChIKey: VILFCVVTDZJYDV-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 424.89, ALogP 2.2, HBA 9, HBD 1, PSA 101.94, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2nonc2NC(C)=O)cc1
InChIKey: ZMPQEHBZXXVGHY-VMPITWQZSA-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 302.29, ALogP 1.69, HBA 6, HBD 2, PSA 106.35, QED 0.81
Compound (SMILES): CCOC(=O)C(NC(=O)CC(C)C)(Nc1cc(C)on1)C(F)(F)F
InChIKey: FUUDJZSCPFEYRE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.33, ALogP 2.38, HBA 6, HBD 2, PSA 93.46, QED 0.58
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N(C)Cc1ccccc1
InChIKey: BVNZPEAOWGHBQP-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 375.26, ALogP 5.23, HBA 3, HBD 0, PSA 46.34, QED 0.63
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1
InChIKey: UFJJLWYLIRBTFE-NSCUHMNNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.4, ALogP 3.34, HBA 5, HBD 1, PSA 61.36, QED 0.81
Compound (SMILES): CCc1c(C)sc(NC(=O)c2noc(C)c2[N+](=O)[O-])c1C#N
InChIKey: ODVIFKQHQXBSFB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.33, ALogP 2.95, HBA 7, HBD 1, PSA 122.06, QED 0.68
Compound (SMILES): Cc1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1
InChIKey: UYMIGKKGQPDLBV-FMIVXFBMSA-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 281.36, ALogP 3.2, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): Cc1cccnc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XYSMDPYWIRTFEY-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.87, ALogP 2.84, HBA 4, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): COc1ccc(-c2ccnc(-c3ccc(O)cc3)n2)cc1
InChIKey: DKFBCULBTJRMBM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.31, ALogP 3.52, HBA 4, HBD 1, PSA 55.24, QED 0.8
Compound (SMILES): COc1ccc(C2=NN(CC(=O)Nc3ccccc3C)C(=O)CC2)cc1
InChIKey: HJEAQHFUNLPHIE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.41, ALogP 2.97, HBA 4, HBD 1, PSA 71, QED 0.9
Compound (SMILES): Cl.OC(CN1CC=C(/C=C/c2ccc(Br)cc2)CC1)c1ccccc1
InChIKey: AWWYJULLHHMTEA-UHDJGPCESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.32, ALogP 4.83, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)NCC(c2ccccc2)N(C)C)cc1
InChIKey: AMORGMKKSNTPCK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 297.4, ALogP 3.42, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): CC(C)Cn1c(=S)[nH]c2ccccc2c1=O
InChIKey: RFGUKOKQKYFARZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 234.32, ALogP 2.72, HBA 3, HBD 1, PSA 37.79, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nc(Cl)n2Cc2ccncc2)n(C)c1=O
InChIKey: RVRRJTJSTZTEPK-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 305.73, ALogP 0.53, HBA 7, HBD 0, PSA 74.71, QED 0.65
Compound (SMILES): CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: MGSBFCWAUWDBNR-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 431.47, ALogP -0.43, HBA 8, HBD 1, PSA 123.37, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)Nc1ccc(C)cc1)C(=O)O
InChIKey: ODNNHJCIUBWQHO-NSHDSACASA-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 282.37, ALogP 2.32, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CC1CCN(C(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1
InChIKey: DAXVPEBYDCLMIK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.57, ALogP 2.49, HBA 6, HBD 1, PSA 84.3, QED 0.71
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)C1
InChIKey: BFSDTEPLXKTVDM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.58, ALogP 2.28, HBA 3, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): COCCCn1c(SCc2cccc(OC)c2)nc2cc(OC)c(OC)cc2c1=N
InChIKey: XASIJNMICADCGC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.54, ALogP 3.87, HBA 8, HBD 1, PSA 78.59, QED 0.3
Compound (SMILES): Cc1c(C=O)n(C)n(-c2ccccc2)c1=O
InChIKey: ZKLPJDPHUWEVGT-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 216.24, ALogP 1.3, HBA 4, HBD 0, PSA 44, QED 0.71
Compound (SMILES): Cc1c(CNC2CCCC2)c(C(=O)O)c(C)n1Cc1ccccc1
InChIKey: OGNBCNRUVSOZME-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.44, ALogP 3.88, HBA 3, HBD 2, PSA 54.26, QED 0.85
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: PYXDQUKGJHOVLR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.32, ALogP 2.48, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1Cl
InChIKey: OHIPSVWYNXARTA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.4, ALogP 3.1, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): O=C(CC1SC(=O)N(Cc2ccccc2Cl)C1=O)Nc1nccs1
InChIKey: REDIASUKGCSYBQ-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 381.87, ALogP 3.39, HBA 6, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(CC(=O)NC3CCS(=O)(=O)C3)coc2c1
InChIKey: ARWREZMYDPUWIJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.4, ALogP 1.9, HBA 4, HBD 1, PSA 76.38, QED 0.94
Compound (SMILES): Cc1cc(O)c(NC(=O)c2ccc(Br)o2)cc1C
InChIKey: TVVUOIPSTCMMLH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.15, ALogP 3.62, HBA 3, HBD 2, PSA 62.47, QED 0.83
Compound (SMILES): CC(C)N=C(S)NN(c1ccccc1)c1ccccc1
InChIKey: ZFWZDHDCNOBUOJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.42, ALogP 4.02, HBA 2, HBD 2, PSA 27.63, QED 0.38
Compound (SMILES): CCOc1ccc(Oc2nc(NCC(C)C)nc(OC)n2)nn1
InChIKey: XQSKNSZXKMDRTD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.35, ALogP 1.93, HBA 9, HBD 1, PSA 104.17, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIKey: RQTWBPULGVBCGN-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 70402 nM (pChEMBL 4.150000095367432)
Descriptors: MW 319.38, ALogP 2.51, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): COc1ccc2nc(N3C(=O)CNC3=S)sc2c1
InChIKey: AXQUWWNYXSEOGU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 279.35, ALogP 1.53, HBA 5, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QJDGSNPOUWFDTM-KRWDZBQOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.38, ALogP 2.66, HBA 2, HBD 4, PSA 94.22, QED 0.56
Compound (SMILES): COc1ccc(Br)cc1C1SCCN1S(C)(=O)=O
InChIKey: OLWRARLDJCZYKS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.28, ALogP 2.46, HBA 4, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): O=C(NCc1ccco1)c1csc(Nc2ccccc2Cl)n1
InChIKey: DXJZSITZSSFXCA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.8, ALogP 4.06, HBA 5, HBD 2, PSA 67.16, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: NURXXQAMUCAMMJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: CSNMCUQEONHGOH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.4, ALogP 2.59, HBA 4, HBD 1, PSA 80.31, QED 0.74