lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Sc1nnc(N)s1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: PZGPYBPDUZPNAL-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 338.41, ALogP 2.01, HBA 8, HBD 2, PSA 99.36, QED 0.82
Compound (SMILES): Cc1cc(C)c2nc(NCCCNC(S)=NCCCN(C)C)c(C#N)cc2c1
InChIKey: JVTNDMKNITVUSK-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 398.58, ALogP 3.35, HBA 5, HBD 3, PSA 76.34, QED 0.26
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCC1
InChIKey: SKZKTUMFJUGQNK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 258.28, ALogP 2.28, HBA 4, HBD 1, PSA 66.57, QED 0.9
Compound (SMILES): CC(=O)N1CCC(N(C(=O)Nc2ccc(C)c(F)c2)C(C)C)CC1
InChIKey: NCTBJBUPNQZOLF-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 335.42, ALogP 3.39, HBA 2, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): N=C(NOC(=O)/C=C/c1ccccc1)c1cccnc1
InChIKey: PQDBCCBOMDGSKL-CMDGGOBGSA-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 267.29, ALogP 2.17, HBA 4, HBD 2, PSA 75.07, QED 0.39
Compound (SMILES): N#Cc1c(-c2ccccc2)ccn(Cc2ccccc2Cl)c1=O
InChIKey: BNGACOPVHHVVGI-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 320.78, ALogP 4.09, HBA 3, HBD 0, PSA 45.79, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1C
InChIKey: XRPSWQNIAPMJPD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.3, ALogP 2.18, HBA 4, HBD 1, PSA 77.57, QED 0.4
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)Nc1cc(F)ccc1F
InChIKey: FUKWPWRWBWZITR-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 291.3, ALogP 2.68, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIKey: UIESDCBZYHPLHC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 538.65, ALogP 0.08, HBA 7, HBD 3, PSA 164.97, QED 0.4
Compound (SMILES): CCN1CCN(C(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)CC1
InChIKey: VNWNOYWWLZPGBM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.55, ALogP 2.75, HBA 6, HBD 0, PSA 63.37, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccn2)cc1
InChIKey: HAUDRGZUPSLJPW-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 313.31, ALogP 1.84, HBA 5, HBD 2, PSA 97.39, QED 0.82
Compound (SMILES): CSC1(SC2=NCCN2)SC2(NCCN2)S1
InChIKey: XCQBEENDHMMMRU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.5, ALogP 0.94, HBA 8, HBD 3, PSA 48.45, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)CSc4ccccc4)cc3)nc2c1
InChIKey: OEOSEBFAZSNGNI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.48, ALogP 5.27, HBA 3, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccco2)cc1
InChIKey: YHLJDYHFZNAZDF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.56, ALogP 4.91, HBA 4, HBD 1, PSA 79.62, QED 0.41
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OCC)c(O)c2ccccc21
InChIKey: BFQNYSMQWMTSJZ-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 392.41, ALogP 3.32, HBA 6, HBD 2, PSA 97.63, QED 0.5
Compound (SMILES): Oc1ccnc(SCCC(F)=C(F)F)n1
InChIKey: IBWHQGGCJZFUKJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.22, ALogP 2.74, HBA 4, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2cc(C)cc(C)c2)CC1
InChIKey: WAFGGEFUMIKEFH-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 406.6, ALogP 3.71, HBA 4, HBD 1, PSA 48.38, QED 0.44
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ccccc21
InChIKey: BDPKMKPXVKPVIV-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 320.78, ALogP 1.44, HBA 5, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)C3(C)CC3(Cl)Cl)n2)c1
InChIKey: BBRCOGZTSSSDMU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 445.32, ALogP 3.89, HBA 7, HBD 1, PSA 86.75, QED 0.51
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3[nH]c(O)nc3c2)c1
InChIKey: GFVZHGSXMBPMRZ-VMPITWQZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.33, ALogP 2.93, HBA 4, HBD 3, PSA 87.24, QED 0.65
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccco3)c12
InChIKey: NNRFLFDXJXSWIV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.29, ALogP 3.48, HBA 5, HBD 0, PSA 69.65, QED 0.42
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cc3c(=O)n(CC)c4ccccc4c3s2)CC1
InChIKey: BQJBVELWGBZEOM-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 440.61, ALogP 3.38, HBA 6, HBD 1, PSA 57.58, QED 0.55
Compound (SMILES): COc1cccc2c1cc1c(=O)n(CC(=O)N3CCCCC3)nc(C)n12
InChIKey: CWTCGUNQGAURPU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 1.98, HBA 6, HBD 0, PSA 68.84, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ccccc43)cc2)cc1
InChIKey: ONERRPWYMYKCRM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.53, ALogP 4.77, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1
InChIKey: HHHMVJQXDSOUCL-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.48, ALogP 2.18, HBA 8, HBD 0, PSA 102.6, QED 0.54
Compound (SMILES): COCCC(=O)Nc1c(O)nc2ccc(Br)cc2c1-c1ccccc1
InChIKey: PKADXLVEYSNLBA-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 401.26, ALogP 4.34, HBA 4, HBD 2, PSA 71.45, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XZTHDYTWCKVIQR-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 433.58, ALogP 4.3, HBA 6, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Nc1nc(C2CC2)c(Sc2sc(N)nc2C2CC2)s1
InChIKey: SEUQSBBGEOQXPO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.47, ALogP 3.67, HBA 7, HBD 2, PSA 77.82, QED 0.9
Compound (SMILES): CCCCNC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1
InChIKey: CCWQAMOTCJAITQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.49, ALogP 3.71, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCN2CCN(CCC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1
InChIKey: KNUNNNZXHGDPCA-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 496.56, ALogP 2.23, HBA 8, HBD 2, PSA 117.28, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)NN=C(N)S)cc1
InChIKey: BYAGKDFVWUPNFH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.33, ALogP 0.13, HBA 4, HBD 3, PSA 93.78, QED 0.31
Compound (SMILES): CCc1ccc(-n2nc(C)c3c(C(=O)Nc4cc(OC)cc(OC)c4)cc(C)nc32)cc1
InChIKey: RNABMFPSPFHIDP-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 430.51, ALogP 4.87, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): Cc1nonc1C1CCCN1C(=O)c1cc(COc2ccc(F)cc2F)on1
InChIKey: IZHLWSPPQOOUAR-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 390.35, ALogP 3.2, HBA 7, HBD 0, PSA 94.49, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(c4ccncc4)C3)CC2)cc1
InChIKey: ZTSIRRAKTZUAOB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.48, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: PMQPWUPXHSFOLR-NMMRILNBSA-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 492.62, ALogP 7.11, HBA 3, HBD 2, PSA 67.43, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1
InChIKey: LQNMNFIDHADHQU-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 490.53, ALogP 1.61, HBA 8, HBD 1, PSA 120.47, QED 0.58
Compound (SMILES): CCOC(=O)CCCCCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: URLKMWVWDMKVHD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.51, ALogP 3.91, HBA 6, HBD 0, PSA 106.82, QED 0.22
Compound (SMILES): CCc1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1
InChIKey: MGXDAEVSDBSDJP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.53, ALogP 4.51, HBA 6, HBD 1, PSA 67.77, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NC2CCCC(C)C2C)C1
InChIKey: HMSXRNYJSFFICP-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 344.52, ALogP 2.38, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Br)cc1
InChIKey: IJNQLPFYDYWLQX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.29, ALogP 4.78, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cccc(N)c1
InChIKey: UVELTHPUYZPJPI-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 268.36, ALogP 3.65, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1
InChIKey: GQTCSMGQSAROJY-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 437.52, ALogP 4.03, HBA 8, HBD 1, PSA 107.46, QED 0.51
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2ccccc2)N2CCC(C)CC2)c1C
InChIKey: CNXCLIIWQKBUJL-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 408.57, ALogP 6.03, HBA 4, HBD 1, PSA 45.48, QED 0.56
Compound (SMILES): C=CCN1C(=O)CN=C1Nc1ccc(F)cc1
InChIKey: ITTHKCMNUKQCDP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 233.25, ALogP 1.62, HBA 3, HBD 1, PSA 44.7, QED 0.81
Compound (SMILES): CN1CCN(Cc2cn(C)nc2-c2ccccc2F)CC1c1ccccc1
InChIKey: VSQBBKPNQCOXEI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.47, ALogP 3.71, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2cccn2C)n2ncnc2N1
InChIKey: OREGWHKKTWIKQE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.38, ALogP 2.54, HBA 6, HBD 2, PSA 76.77, QED 0.77
Compound (SMILES): CCCCCc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: IYFBULXWPSREDE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 3.03, HBA 2, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: XXSPLWBFVFBKOY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.42, ALogP 3.7, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12
InChIKey: OKABRALYGJRZLU-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.4, ALogP 0.57, HBA 8, HBD 3, PSA 122.54, QED 0.39
Compound (SMILES): CCOc1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1
InChIKey: YLNQJHPQJFSWCR-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 444.44, ALogP 2.59, HBA 8, HBD 0, PSA 117.44, QED 0.33
Compound (SMILES): C=C1CSc2nc3ccccc3c(=O)n21
InChIKey: MUZVXQJHKZMQAI-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 216.26, ALogP 1.97, HBA 4, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): COc1ccc(C2(CNC(=O)C(=O)Nc3ccc(C)cc3)CCOCC2)cc1
InChIKey: QVDPISHAOZIWJJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 382.46, ALogP 2.81, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: ZEFAIIMWAHCEND-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 309.35, ALogP 2.13, HBA 5, HBD 2, PSA 101.3, QED 0.88
Compound (SMILES): COc1ccc(C2(CNC(=O)CCC(=O)O)CCCC2)cc1
InChIKey: WSKXSBFOSRSGFT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.37, ALogP 2.49, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): Cc1ccc(N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IZPRAKDROYCAJQ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.54, ALogP 2.19, HBA 5, HBD 2, PSA 107.02, QED 0.64
Compound (SMILES): Cc1ccc2nnc(Cl)n2n1
InChIKey: NLSOOCAKGQUMNE-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 168.59, ALogP 1.09, HBA 4, HBD 0, PSA 43.08, QED 0.59
Compound (SMILES): COc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1
InChIKey: LOGJTFUBUPRCNQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.34, ALogP 6.03, HBA 3, HBD 1, PSA 30.49, QED 0.46
Compound (SMILES): Cc1cccc(C)c1OCCOC(=O)c1[nH]nc2ccccc12
InChIKey: SRDACUQHYJZXOI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.35, ALogP 3.42, HBA 4, HBD 1, PSA 64.21, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(O)nc1
InChIKey: YDYOKRWMEFEZKQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 393.42, ALogP 1.07, HBA 7, HBD 2, PSA 118.06, QED 0.78
Compound (SMILES): CNC(=O)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1
InChIKey: VWKVGZWLISSUNC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.44, ALogP 1.81, HBA 7, HBD 2, PSA 98.14, QED 0.73
Compound (SMILES): Cc1cccc(N2CN(Cc3ccco3)CN=C2S)c1
InChIKey: GIEZVZLYJRFURT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.39, ALogP 3.11, HBA 4, HBD 1, PSA 31.98, QED 0.88
Compound (SMILES): Cc1cccc(N2CCN(Cc3nc(-c4ccc(F)cc4F)oc3C)CC2)n1
InChIKey: QMFZSBKHXRKLNT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.43, ALogP 3.95, HBA 5, HBD 0, PSA 45.4, QED 0.68
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)C1CCC(C(C)(C)C)CC1
InChIKey: WVZVXOCYNYNXCY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 373.54, ALogP 4.52, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): COC(C(=O)N1CCC(n2nccc2NC(=O)C2CC2)CC1)c1ccccc1
InChIKey: FNVYXTUCXHNOEC-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 382.46, ALogP 2.78, HBA 5, HBD 1, PSA 76.46, QED 0.83
Compound (SMILES): CCN1CCN(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)CC1
InChIKey: FJYRGLSZTAGKRG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.59, ALogP 1.63, HBA 7, HBD 1, PSA 95.75, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)CCCn2ncn3c(cc4occc43)c2=O)c1
InChIKey: RHNLLVKPCGEQOF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.4, ALogP 2.35, HBA 7, HBD 1, PSA 90.77, QED 0.53
Compound (SMILES): CC(C)n1c(-c2cccs2)nc2ccccc21
InChIKey: LHBBKUPEXVSJOL-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 242.35, ALogP 4.35, HBA 3, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): N#Cc1ccccc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: JEXADLPVHOPOAK-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 266.26, ALogP 2.54, HBA 4, HBD 1, PSA 71.35, QED 0.91
Compound (SMILES): O=S(=O)(NC(=S)NC1CCCCC1)c1ccccc1
InChIKey: KXTQOXUYGWFXGV-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 298.43, ALogP 2.17, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)NCCCO)cc1OC
InChIKey: ZUAVKJVSSYUKDG-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 498.56, ALogP 2.36, HBA 7, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIKey: DTIQJNFWUAHBPG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.55, ALogP 1.78, HBA 7, HBD 2, PSA 131.11, QED 0.49
Compound (SMILES): O=C(O)C(=O)O.OC(COCc1cccs1)CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: DCRXEFGJFLFZRA-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 366.91, ALogP 3.1, HBA 5, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): COc1ccc2oc(C(=O)OCC(=O)N3CC(C)CC(C)C3)c(C)c2c1
InChIKey: AFQDDUHBILLKAW-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  44878 nM (pChEMBL 4.3480000495910645)
Descriptors: MW 359.42, ALogP 3.41, HBA 5, HBD 0, PSA 68.98, QED 0.78
Compound (SMILES): CCOC(=O)CN1C(=O)N[C@@H](c2ccco2)C(C(=O)OC)=C1C
InChIKey: FJBCTHSMZSHFLJ-ZDUSSCGKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.32, ALogP 1.36, HBA 6, HBD 1, PSA 98.08, QED 0.82
Compound (SMILES): CCN1C/C(=C/c2sccc2C)c2nc3ccccc3c(C(=O)O)c2C1.Cl
InChIKey: RDVXUNKUKIXWCS-DZOOLQPHSA-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 364.47, ALogP 4.68, HBA 4, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): Cc1cc(C)nc(NCCC(=O)O)n1
InChIKey: OVOOMKQEFDAYTF-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 195.22, ALogP 0.98, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): CC1(C(O)(C#CC[N+]2(C)CCCCC2)c2ccccc2)CCCC1.[I-]
InChIKey: ZYLXFFPXBGNPDT-UHFFFAOYSA-M
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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.5, ALogP 4.09, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Cl.O=C(c1ccccc1)C(CCC(CN1CCOCC1)C(=O)c1ccccc1)CN1CCOCC1
InChIKey: JZMVFJHVZGXGFM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.61, ALogP 3.43, HBA 6, HBD 0, PSA 59.08, QED 0.48
Compound (SMILES): Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
InChIKey: YOIMZHURGRDWAJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.35, ALogP 2.68, HBA 5, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): COCCN=C(S)N(Cc1cc2cc(C)ccc2n2nnnc12)C1CCCC1
InChIKey: QQJNEBNEIKEFPM-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 398.54, ALogP 3.26, HBA 6, HBD 1, PSA 67.91, QED 0.3
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NCC2CCCO2)cc1
InChIKey: DUHCVQWCIJGNFA-STZFKDTASA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 394.47, ALogP 3.07, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): CCCCN1C(=O)C(NC(C)=O)c2ccccc21
InChIKey: QFVSBYNVUSUVQY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.31, ALogP 2.01, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccc(C)cc2)cc1
InChIKey: KWXJXNUXNIXARI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.46, ALogP 3.29, HBA 6, HBD 2, PSA 84.22, QED 0.52
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCc2ccccn2)c1
InChIKey: WXIJTGKVEDWXOD-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 269.3, ALogP 2.61, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CC(=O)N(C1=C(N)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: LCEWPYXCCGPGDU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.32, ALogP 2.29, HBA 4, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): CCCNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)c1
InChIKey: LIZAENKMYFYSKP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.47, ALogP 2.85, HBA 7, HBD 1, PSA 111.91, QED 0.43
Compound (SMILES): CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccc(Cl)cc1F
InChIKey: QSYBFZFSPYJITO-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 393.85, ALogP 3.39, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(NC(=S)NC1CCCC1)c1ccccc1
InChIKey: QPZKGWSZMLKRFT-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 248.35, ALogP 2.23, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC(C)n1cnnc1SCC(=O)NC(=O)c1ccccc1
InChIKey: WSBZWQBUBYGGJQ-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 304.38, ALogP 1.91, HBA 6, HBD 1, PSA 76.88, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(N/C=C/C(=O)C(C)(C)C)cc1
InChIKey: SOILZCPNINMLHK-MDZDMXLPSA-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 260.34, ALogP 3.19, HBA 3, HBD 2, PSA 58.2, QED 0.82