lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cc(C)nc2sc3c(=O)n(Cc4ccco4)nnc3c12
InChIKey: AVHHNVCZCZRLPX-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 342.38, ALogP 2.5, HBA 8, HBD 0, PSA 83.04, QED 0.57
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIKey: BHCOCGLYBMEHSY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.43, ALogP 2.06, HBA 4, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): COc1cc(CNC2CCC(C)C2)cc(OC)c1
InChIKey: IUTHOWKMPJVEGB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.35, ALogP 2.98, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): Nc1c(-c2ccc3c(c2)OCCO3)oc2ccccc2c1=O
InChIKey: ZSBBUQBGGQYDKM-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 295.29, ALogP 2.81, HBA 5, HBD 1, PSA 74.69, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(=O)NCCCN3CCCC3=O)cc2)cc1
InChIKey: LUQYFEMGEGGULT-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 377.44, ALogP 2.73, HBA 4, HBD 1, PSA 82.43, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIKey: XGPUACPWIVADOJ-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 424.5, ALogP 2.14, HBA 7, HBD 1, PSA 109.85, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(N=Nc2c(O)nc(O)c(C#N)c2C)cc1
InChIKey: XMOJZGMPQJBDAO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.31, ALogP 3.27, HBA 8, HBD 2, PSA 128.16, QED 0.66
Compound (SMILES): CC(=O)c1cnc2nc(C)nn2c1C
InChIKey: WWUXRAWFAFPGPY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 190.21, ALogP 0.94, HBA 5, HBD 0, PSA 60.15, QED 0.63
Compound (SMILES): COc1ccc(/C=C2/SC(=S)NC2=O)cc1OCc1ccccc1
InChIKey: OBOGKHGUGFMYAS-MHWRWJLKSA-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 357.46, ALogP 3.76, HBA 5, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NCC(=O)N1CCN(Cc2ccccc2)CC1.Cl
InChIKey: PCKDFMGSXYFRRW-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 482.63, ALogP 3.08, HBA 7, HBD 1, PSA 66.51, QED 0.56
Compound (SMILES): CCOc1c(Br)cc(CNc2ccc3c(c2)OCCO3)cc1OC
InChIKey: BQFZEMZEPDSJKL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.27, ALogP 4.24, HBA 5, HBD 1, PSA 48.95, QED 0.79
Compound (SMILES): FC(F)(F)c1ccnc(N2CCN(Cc3c[nH]c(-c4ccccc4)n3)CC2)c1
InChIKey: HPXUSKRZKGYULE-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 387.41, ALogP 3.81, HBA 4, HBD 1, PSA 48.05, QED 0.74
Compound (SMILES): Cn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1cccnc1
InChIKey: RRZPQZLGFWGHMY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.32, ALogP 2.19, HBA 7, HBD 2, PSA 101.8, QED 0.46
Compound (SMILES): CC(=O)NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1
InChIKey: XLMPEARVHNAVTG-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 325.78, ALogP 2.3, HBA 5, HBD 2, PSA 88.16, QED 0.9
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(C)cc3)n2)cc1
InChIKey: ZCHSTDVIRRYJIR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.53, ALogP 5.29, HBA 8, HBD 0, PSA 82.52, QED 0.33
Compound (SMILES): Cc1onc(NC(=O)CSCC(=O)O)c1Br
InChIKey: CMJFFJICEDWDAG-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 309.14, ALogP 1.5, HBA 5, HBD 2, PSA 92.43, QED 0.86
Compound (SMILES): Cn1c(COc2ccccc2)nnc1SCCN1CCOCC1
InChIKey: RCBAZEOVNQMEAS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 334.45, ALogP 1.82, HBA 7, HBD 0, PSA 52.41, QED 0.72
Compound (SMILES): c1ccc2c(NCCCN3CCOCC3)c3ccccc3nc2c1
InChIKey: FCCDGCQYPHQHNP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.42, ALogP 3.52, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)cc1
InChIKey: GYNJGGSRMQXWJC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.38, ALogP 3.35, HBA 4, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): CCNC(=O)Nn1c(C)nnc1C
InChIKey: IXDNJYUQEOXDQJ-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 183.22, ALogP 0.17, HBA 4, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)NCCCN1CCCC1=O
InChIKey: KNLNKLUKXMTKDY-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 419.49, ALogP 1.51, HBA 6, HBD 1, PSA 97.19, QED 0.56
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIKey: LLEHFHGKRSCUKH-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 427.61, ALogP 3.94, HBA 4, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): COC(=O)c1cc2c(cc1Cl)SC(NCCCN1CCOCC1)=NS2(=O)=O
InChIKey: IYVTYCILCRYFGX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 433.94, ALogP 1.59, HBA 8, HBD 1, PSA 97.3, QED 0.55
Compound (SMILES): Cc1nc2c(c(C)c1C#N)C(=O)c1ccccc1-2
InChIKey: YKAYIAYWNLXUOW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 234.26, ALogP 2.78, HBA 3, HBD 0, PSA 53.75, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccn2)c1
InChIKey: FOOXBGHGPHKFKO-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 381.46, ALogP 3.75, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)o2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: AOMSTTBOSXOZEI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.52, ALogP 5.91, HBA 5, HBD 1, PSA 72.03, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)OC2CCCN(C)C2)cc1.Cl
InChIKey: ISBHICJEROZUPP-HCUGZAAXSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.35, ALogP 2.35, HBA 4, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): CCCCOC(=O)Nc1nnc(-c2ccccc2OC)s1
InChIKey: GNVUBJWVPNGMKA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 3.56, HBA 6, HBD 1, PSA 73.34, QED 0.83
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)s1
InChIKey: WTVSCPIAQMKRJP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.96, ALogP 2.82, HBA 9, HBD 2, PSA 126.83, QED 0.52
Compound (SMILES): Cl.Nc1cccc2[nH]c(C(F)(F)F)nc12
InChIKey: SYEWRWAASKABQP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 201.15, ALogP 2.16, HBA 2, HBD 2, PSA 54.7, QED 0.64
Compound (SMILES): O=P1(Nc2cccnc2)COc2ccccc2OC1
InChIKey: OYHIMEKCPNTFLJ-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 276.23, ALogP 3.16, HBA 4, HBD 1, PSA 60.45, QED 0.85
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)NC3CCCC(C)C3C)c(=O)c21
InChIKey: JOTMUDXRYXKKEY-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 394.52, ALogP 3.7, HBA 5, HBD 1, PSA 68.92, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5cccc(F)c5)CC4)nnc(C)c3c2C)cc1
InChIKey: DNYAPXJBFWTXMG-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 472.57, ALogP 4.41, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cccs2)cc1C
InChIKey: JLBDMZOOUXVQRV-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 295.39, ALogP 3.55, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)C1CC1
InChIKey: HYQRBEDAMSTBGA-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 308.38, ALogP 3.31, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Nc1c(-c2ccccc2)sc2ccc3ccccc3[n+]12.O=S(=O)([O-])c1ccccc1
InChIKey: VFJOZFNXKLCZBH-UHFFFAOYSA-M
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 277.37, ALogP 3.89, HBA 2, HBD 1, PSA 30.12, QED 0.53
Compound (SMILES): COc1ccc(C2C=C(C34CC5CC(CC(C5)C3)C4)N=C(S)N2)cc1
InChIKey: TUPASQKQKKXVLR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.52, ALogP 4.73, HBA 3, HBD 2, PSA 33.62, QED 0.77
Compound (SMILES): Cc1nccn1CCCNC(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIKey: RJLFZENXMINSGC-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 421.9, ALogP 1.88, HBA 5, HBD 2, PSA 79.26, QED 0.64
Compound (SMILES): CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIKey: NHTXQCCBYCUSAV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.53, ALogP 1.38, HBA 8, HBD 0, PSA 68.3, QED 0.49
Compound (SMILES): COCCN=C(S)N1CCN(Cc2cccc(OC)c2)CC1
InChIKey: NVDAQEMSJHUARG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 323.46, ALogP 1.75, HBA 4, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: BTWXNZQCFPKMKW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.39, ALogP 3.23, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): COC(=O)C(O)(c1ccc2c(c1)CCCN2)C(F)(F)F
InChIKey: SQWWPLSNPMCMQP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.25, ALogP 1.97, HBA 4, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)cc1OC
InChIKey: WYVVTERDMSPFBI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.43, ALogP 3.08, HBA 5, HBD 3, PSA 96.47, QED 0.58
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)NN1CCOCC1
InChIKey: XUESCXAZEMEGCX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 271.77, ALogP 1.87, HBA 3, HBD 2, PSA 36.53, QED 0.8
Compound (SMILES): CCCN1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: KQSFUAGQTYFWHU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.48, ALogP 3.89, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1
InChIKey: FXEKJHUHKXCQIA-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 461.52, ALogP 2.81, HBA 9, HBD 0, PSA 83.52, QED 0.45
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: PMYKNBWAXVYERX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.38, ALogP 3.81, HBA 5, HBD 0, PSA 68.38, QED 0.49
Compound (SMILES): COc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3ccccc3)n2)cc1
InChIKey: CYYJCFMSSVQPCR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.5, ALogP 4.64, HBA 5, HBD 0, PSA 51.66, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1
InChIKey: CXVPXJUCJSULCQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.44, ALogP 2.92, HBA 7, HBD 1, PSA 81.93, QED 0.81
Compound (SMILES): COc1ccc(-c2nnn(Cc3nn[nH]n3)n2)cc1OC
InChIKey: HDLKKAYZJWLUKZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.27, ALogP -0.08, HBA 9, HBD 1, PSA 116.52, QED 0.69
Compound (SMILES): Cc1ccc(N(Cc2cc3ccccc3nc2O)S(=O)(=O)c2ccccc2)cc1
InChIKey: XTHKOGNNXWQCKC-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 404.49, ALogP 4.64, HBA 4, HBD 1, PSA 70.5, QED 0.53
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCC(OCc3ccccc3)CC2)c(F)c1
InChIKey: OLVOFSASJQXNDH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.48, ALogP 4.41, HBA 4, HBD 1, PSA 50.38, QED 0.64
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccccc3Br)o1)n2CCOC
InChIKey: KZVACJHVCYSSFA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.35, ALogP 4.02, HBA 7, HBD 1, PSA 95.05, QED 0.41
Compound (SMILES): O=C(COC(=O)CCc1nc2ccccc2s1)NCc1ccco1
InChIKey: OPWHLMMNONSLRY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.39, ALogP 2.68, HBA 6, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): COC(=O)c1ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc1
InChIKey: WMHWAZKFZDUMSP-XYOKQWHBSA-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 347.37, ALogP 4.12, HBA 5, HBD 0, PSA 65.49, QED 0.52
Compound (SMILES): CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O
InChIKey: LDSHEZCKEYDRSZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.35, ALogP 3.27, HBA 1, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): O=C(c1cc2cc3ccc(Cl)cc3nc2o1)N1CCCCCC1
InChIKey: VZCJZNCEQWICHS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.8, ALogP 4.65, HBA 3, HBD 0, PSA 46.34, QED 0.65
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc1
InChIKey: VYIKIHJMDHJENV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.54, ALogP 3.97, HBA 5, HBD 1, PSA 77.1, QED 0.6
Compound (SMILES): COc1ccc(-n2c(C)cc(C=O)c2C)cc1Cl
InChIKey: VUAKKOJYUBLTDB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.72, ALogP 3.57, HBA 3, HBD 0, PSA 31.23, QED 0.79
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1sc(N)nc1C
InChIKey: CUWYOWPQRPASGN-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 458.57, ALogP 3.39, HBA 10, HBD 2, PSA 125.02, QED 0.28
Compound (SMILES): CCc1ccc(NC(S)=NC2CC3CCC(C2)N3Cc2ccco2)cc1
InChIKey: QHBDYLBWYSEEIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.53, ALogP 4.74, HBA 3, HBD 2, PSA 40.77, QED 0.45
Compound (SMILES): CCOc1ccc(-c2nnc(NC3=NCCCCC3)o2)cc1
InChIKey: INPNMBZFXUQZPZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.36, ALogP 3.52, HBA 6, HBD 1, PSA 72.54, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(O)c3c(C)cc(C)nc3n2)c1
InChIKey: FXZDIQPXWMLQOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.44, ALogP 3.39, HBA 6, HBD 2, PSA 88, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1C
InChIKey: BGRFMRJXIIJSEM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.46, ALogP 4.29, HBA 5, HBD 1, PSA 68.29, QED 0.63
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccc3c(c2)OCO3)c1N
InChIKey: RGMXHACWDZDTIV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.44, ALogP 1.56, HBA 9, HBD 3, PSA 142.62, QED 0.48
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccco1
InChIKey: OZZBZRKKXODVBL-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 424.43, ALogP 2.88, HBA 5, HBD 2, PSA 104.54, QED 0.55
Compound (SMILES): CCOc1ccc(N(C)Cc2cc(=O)oc3ccc(OC)cc23)cc1
InChIKey: JPIKUHSRNJGLEK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.39, ALogP 3.84, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): CCC(CC)c1nc(C(N)=O)c2nc(O)n(-c3ccc(OC)c(OC)c3)c2n1
InChIKey: PJZKIYSXSPQFGY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.42, ALogP 2.54, HBA 8, HBD 2, PSA 125.38, QED 0.64
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIKey: OSBDCONCGNJQOD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.38, ALogP 1.73, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): Brc1cccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23)c1
InChIKey: XALBMQVNOHJKGF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.35, ALogP 3.56, HBA 7, HBD 0, PSA 51.89, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)N2N=C(C)CC2(O)c2cccnc2)cc1OC
InChIKey: NWKXOWQJRNAVKE-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 355.39, ALogP 2.09, HBA 6, HBD 1, PSA 84.25, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])cc1
InChIKey: YYEJVTHSKKJKQT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.29, ALogP 1.29, HBA 8, HBD 2, PSA 171.36, QED 0.61
Compound (SMILES): CCCCN1C(=O)C(=O)N(c2ccccc2)C1=S
InChIKey: PEWPWQBVHBKDJK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.33, ALogP 1.95, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C1CN(C(=O)NCC(=O)N[C@H](C(=O)O)c2ccccc2)c2ccccc2N1
InChIKey: AONUKOCHFUQWGX-KRWDZBQOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.38, ALogP 1.1, HBA 4, HBD 4, PSA 127.84, QED 0.62
Compound (SMILES): Cc1ccc(-n2cc(CN(C)Cc3nccn3C)c(-c3ccc(F)cc3)n2)cc1
InChIKey: TVFVSMYKTZQONF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.48, ALogP 4.35, HBA 5, HBD 0, PSA 38.88, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NCc2ccccc2)ccc1OCC#N
InChIKey: UKTIFOLVPUPCCG-CSKARUKUSA-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 423.43, ALogP 2.18, HBA 7, HBD 2, PSA 126.75, QED 0.47
Compound (SMILES): Cc1c(-c2ccco2)[n+]([O-])c2c([n+]1[O-])CCC2
InChIKey: WQKLWHLSUSQKSK-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 232.24, ALogP 1.01, HBA 3, HBD 0, PSA 67.02, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(CN(C)C(=O)c3cccs3)cc2c1
InChIKey: MMVVKDBCEMJMKE-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 312.39, ALogP 3.58, HBA 4, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)c1
InChIKey: WVUDZMOLNCJMLA-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 548.73, ALogP 3.72, HBA 5, HBD 2, PSA 90.98, QED 0.48
Compound (SMILES): Cc1c(C(O)CN2CCC(C(N)=O)CC2)c2ccccc2n1C
InChIKey: GJVDYXXRRVDGED-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 315.42, ALogP 1.72, HBA 4, HBD 2, PSA 71.49, QED 0.9
Compound (SMILES): Cc1ccccc1CNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIKey: PZONIPUXJIVZSO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.89, ALogP 2.79, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1
InChIKey: PAWXOHAQTWSCPX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.52, ALogP 5.2, HBA 5, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)N2CCC(C(=O)OCC)CC2)n1
InChIKey: CGWKZHQHNPVJSB-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 367.47, ALogP 2.03, HBA 7, HBD 1, PSA 92.62, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: LVMHSKRLHFIIMO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.36, ALogP 1.91, HBA 3, HBD 1, PSA 59.06, QED 0.91