lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl
InChIKey: NSHLZHMSTOYRRW-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 562.35, ALogP 5.43, HBA 5, HBD 1, PSA 109.62, QED 0.29
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: PNTZCOQLDAFHBE-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 423.49, ALogP 4.64, HBA 4, HBD 3, PSA 104.37, QED 0.5
Compound (SMILES): O=C(O)Cc1nc2nc3c(c(O)n2n1)CCCC3
InChIKey: RYOJLOODBMTBPX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.24, ALogP 0.34, HBA 6, HBD 2, PSA 100.61, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1cccc(Br)c1
InChIKey: PBSQTYOYITXDDE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.18, ALogP 2.53, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)NC1CCCCC1
InChIKey: ZFZXMLFTCIMPLU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.53, ALogP 3.16, HBA 6, HBD 2, PSA 88.91, QED 0.64
Compound (SMILES): O=C(COC(=O)c1cccc(Br)c1)NCCc1ccc(F)cc1
InChIKey: NYNZHXAVARPJGD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.21, ALogP 3.1, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccco2)cc1
InChIKey: MVJIUGFTXMOOKZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.31, ALogP 1.5, HBA 5, HBD 2, PSA 97.64, QED 0.79
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIKey: JSSAMZSLPDYSDC-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 439.9, ALogP 3.97, HBA 5, HBD 1, PSA 89.54, QED 0.62
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)OCO2
InChIKey: XDNXEOGLZNIQLH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.23, ALogP 1.97, HBA 6, HBD 1, PSA 103.59, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIKey: HUUBPNBAKGHLPV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 2.35, HBA 5, HBD 1, PSA 73.47, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C(c1ccccc1)c1ccccc1
InChIKey: KIKNJLOFPANLQI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 366.26, ALogP 5.22, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1C
InChIKey: DVSBQCMJHAMSPO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.27, ALogP 0.93, HBA 9, HBD 0, PSA 100.86, QED 0.66
Compound (SMILES): O=C(c1ccco1)N(CCO)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: LPEZOQDNQYSRLI-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 356.33, ALogP 1.9, HBA 7, HBD 2, PSA 105.26, QED 0.72
Compound (SMILES): COC(=O)c1ccc(-c2noc(CN(C)Cc3ccncc3C)n2)cc1
InChIKey: RSZXYZRECQBIFW-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 352.39, ALogP 2.86, HBA 7, HBD 0, PSA 81.35, QED 0.63
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HGGBOQNUNSXPOZ-GDNBJRDFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.44, ALogP 4.32, HBA 3, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(C=c2sc3nc4cc(Br)cnc4n3c2=O)o1
InChIKey: NMLOLMOZTQCQJF-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 468.29, ALogP 3.57, HBA 7, HBD 1, PSA 97.7, QED 0.44
Compound (SMILES): SC1=NC2=C(C(c3ccc(Br)cc3)N1)N1CCC2CC1
InChIKey: SEZNDJQIVBIZFH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.29, ALogP 3.32, HBA 3, HBD 2, PSA 27.63, QED 0.76
Compound (SMILES): COc1ccc(CCNc2cc(O)nc(N)n2)cc1
InChIKey: NGPGNZOMBBGPNW-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 260.3, ALogP 1.43, HBA 6, HBD 3, PSA 93.29, QED 0.75
Compound (SMILES): CCCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2
InChIKey: OVJROZBSCRSJQK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.38, ALogP 3.37, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CCn1c(C)c(P(c2ccccc2)c2ccccc2)[n+]2ccccc12.F[B-](F)(F)F
InChIKey: ULFJFNJXOMBYHF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 345.41, ALogP 3.31, HBA 1, HBD 0, PSA 9.03, QED 0.4
Compound (SMILES): CS(=O)(=O)N(Cc1cc2ccccc2nc1O)C1CCCCC1
InChIKey: YGLDLSMARTWODG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.44, ALogP 3.03, HBA 4, HBD 1, PSA 70.5, QED 0.93
Compound (SMILES): O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCCCC1
InChIKey: AFROSOYYZXWRRK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.41, ALogP 2.27, HBA 7, HBD 1, PSA 88.56, QED 0.73
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)sc2c1
InChIKey: MJNRSWQTQVNSFP-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 430.56, ALogP 5.95, HBA 6, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccs2)c1C
InChIKey: JYDMOLCSZFBNJR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.33, ALogP 3.1, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=Nc1ccc(NOC(=O)c2ccccc2Br)cc1
InChIKey: KXZWPMIYLHXBPE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.13, ALogP 4.03, HBA 5, HBD 1, PSA 67.76, QED 0.68
Compound (SMILES): CCn1c(=O)c(C(=O)CN2c3ccccc3CC2C)c(N)n(Cc2ccccc2)c1=O
InChIKey: FQUMTJXVALPXPF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.5, ALogP 2.29, HBA 7, HBD 1, PSA 90.33, QED 0.62
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)on1)C(F)(F)F
InChIKey: NOTBKCHVHDONNP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.32, ALogP 2.65, HBA 6, HBD 2, PSA 93.46, QED 0.6
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccncc1
InChIKey: CGOSMBJVGOOJRC-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 457.48, ALogP 2.5, HBA 6, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2C[C@@H]3CCC[C@H]2C3)c(F)c1
InChIKey: WQLOGZZEUSRGDC-OCCSQVGLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.39, ALogP 3.6, HBA 3, HBD 1, PSA 41.15, QED 0.94
Compound (SMILES): COc1ccc(N(C(=O)c2cccc(OC)c2OC)C2C=CS(=O)(=O)C2)cc1
InChIKey: MBFNUSIAMCOYBT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.46, ALogP 2.67, HBA 6, HBD 0, PSA 82.14, QED 0.74
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F
InChIKey: MVUUOFFQPAWTMQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.81, ALogP 5.35, HBA 5, HBD 2, PSA 72.09, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ccccn2)c1
InChIKey: OYWBSWZEFCIILJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.39, ALogP 2.39, HBA 7, HBD 1, PSA 94.59, QED 0.62
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: KAVCMDDCFVWLGH-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 356.31, ALogP 2.95, HBA 6, HBD 2, PSA 118.25, QED 0.54
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)n2)c(OC)c1
InChIKey: YWDBYHUDPHQOOH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.58, ALogP 6.36, HBA 7, HBD 1, PSA 73.34, QED 0.31
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)c1ccc(Br)cc1
InChIKey: OBBBVJWTVAVZGI-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 386.2, ALogP 3.74, HBA 5, HBD 1, PSA 76.49, QED 0.55
Compound (SMILES): NC(=O)C1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: GYCQJZQRKJRYNU-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 272.31, ALogP 0.36, HBA 6, HBD 1, PSA 89.93, QED 0.87
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc(-c3csc(-c4ccccc4)n3)c2)CC(C)O1
InChIKey: PSTMTKXQGWCWGT-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 414.55, ALogP 4.28, HBA 5, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)cc1
InChIKey: OSBBXKOTUVDEDW-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 365.39, ALogP 3.16, HBA 6, HBD 1, PSA 93.3, QED 0.53
Compound (SMILES): COCCN(Cc1ccccc1)P(=O)(O)c1ccccc1OCC(=O)O
InChIKey: ITPYSVOUZUITQB-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 379.35, ALogP 2.11, HBA 4, HBD 2, PSA 96.3, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: IHXOGSAZIAZIGZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.58, ALogP 2.63, HBA 6, HBD 1, PSA 82.19, QED 0.72
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)ccc1-n1cnnn1
InChIKey: MERPNTOPQLHVNK-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 390.51, ALogP 1.61, HBA 7, HBD 0, PSA 84.22, QED 0.79
Compound (SMILES): CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(CC)CC3)n2)cc1
InChIKey: RTGRXLSKHMPJJW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.44, ALogP 2.25, HBA 9, HBD 2, PSA 122.68, QED 0.54
Compound (SMILES): Cc1ccc(C)c2nc3sc(C(=O)N4CCCc5ccccc54)c(N)c3cc12
InChIKey: OQJZMEQOSWOHKH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.51, ALogP 5.24, HBA 4, HBD 1, PSA 59.22, QED 0.49
Compound (SMILES): O=C(Cc1nc(=O)c2ccccc2s1)Nc1ccccc1
InChIKey: FVPAGAJMZNUMER-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 296.35, ALogP 2.84, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=C1C2CCCN2C(c2ccccc2)N1c1ccccn1
InChIKey: FHOUKTCDMZUIKD-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 279.34, ALogP 2.59, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1ccc2nc(NC(=O)CCc3nc(C4=CCN(C)CC4)no3)sc2c1
InChIKey: OVSRLXBMVMWIKH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.48, ALogP 2.98, HBA 8, HBD 1, PSA 93.38, QED 0.68
Compound (SMILES): CC[n+]1c(/C=C/Nc2ccccc2)oc2ccccc21.[I-]
InChIKey: ZXDQLNZKCFSRSS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.34, ALogP 3.82, HBA 2, HBD 1, PSA 29.05, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1OC
InChIKey: FGUCSSWHLIZSDL-UNOMPAQXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.47, ALogP 3.73, HBA 5, HBD 0, PSA 51.13, QED 0.76
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccs2)CC1c1ccco1
InChIKey: XJRBJBNJGSQUTB-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 312.35, ALogP 3.93, HBA 5, HBD 0, PSA 58.95, QED 0.74
Compound (SMILES): COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)c1
InChIKey: DRTKQWHEBWYPMA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.54, ALogP 1.5, HBA 8, HBD 2, PSA 114.27, QED 0.52
Compound (SMILES): Cc1nc2ccc(N)cc2s1
InChIKey: HFUJOSYKJMNSFQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 164.23, ALogP 2.19, HBA 3, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): Clc1cccc(N2CCN(CCNc3nc4ccccc4n4cnnc34)CC2)c1
InChIKey: QRXATNXWXUVPJZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.91, ALogP 3.17, HBA 7, HBD 1, PSA 61.59, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NC2CCCC2)c(=O)c2ccccc21
InChIKey: MNKOBJSFMACBGK-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 478.55, ALogP 2.65, HBA 7, HBD 2, PSA 111.43, QED 0.49
Compound (SMILES): CN(C)c1ccc(C2CNC(c3ccc(Cl)c([N+](=O)[O-])c3)c3[nH]c4ccccc4c32)cc1.Cl
InChIKey: LSXHRTMBEYBJIB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.94, ALogP 5.62, HBA 4, HBD 2, PSA 74.2, QED 0.31
Compound (SMILES): Cc1cccc(N(CC(N)=O)C2SC(=O)N(c3ccccc3)C2=O)c1
InChIKey: UISOWHYXTHBNFI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.42, ALogP 2.51, HBA 5, HBD 1, PSA 83.71, QED 0.89
Compound (SMILES): CCOc1ccc(CCNc2nc3ccccc3n3cnnc23)cc1OCC
InChIKey: KNDDPFJABYSDHV-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.45, ALogP 3.73, HBA 7, HBD 1, PSA 73.57, QED 0.5
Compound (SMILES): CC(C)C(=O)NC(=S)N1CCc2ccccc21
InChIKey: GVDKBXHEOHGAOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.35, ALogP 2.11, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COCCn1cnnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: BMJLWESXIKYPNE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 455.5, ALogP 2.64, HBA 9, HBD 2, PSA 116.6, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCCC1)O2
InChIKey: MXWYPMYQUQZCFB-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 345.44, ALogP 2.08, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cn1c(=O)cc(OCC(=O)N2CCCc3ccccc32)c2ccccc21
InChIKey: LAIRJRWVVWAYIH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.4, ALogP 2.9, HBA 4, HBD 0, PSA 51.54, QED 0.73
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(Cc1cccs1)C(=O)c1csnn1
InChIKey: DRGFPVYMKROMPL-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 427.56, ALogP 3.44, HBA 7, HBD 1, PSA 88.08, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cnc(Nc2ccccc2)s1
InChIKey: UZSYZGBRKCTHPG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.8, ALogP 4.77, HBA 4, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CCCCCCCCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1
InChIKey: YULXTJZGDHMSME-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.58, ALogP 5.93, HBA 7, HBD 1, PSA 122.91, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1
InChIKey: JBBGBYPGZPWZBG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 523.64, ALogP 4.35, HBA 7, HBD 2, PSA 121.36, QED 0.37
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: XLBIHCODXKBIDK-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 344.35, ALogP 1.54, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)N1CCc2ccccc21
InChIKey: ZBDXYRWBCUSEOU-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 322.41, ALogP 1.79, HBA 4, HBD 0, PSA 39.68, QED 0.86
Compound (SMILES): O=C(Cn1nc(-c2ccccc2F)ccc1=O)NCc1ccc2c(c1)OCO2
InChIKey: PWPDQOXIJFNIQC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.36, ALogP 2.09, HBA 6, HBD 1, PSA 82.45, QED 0.73
Compound (SMILES): N#Cc1c(NCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2
InChIKey: PPCKVFYTPXMPAJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.52, ALogP 3.53, HBA 6, HBD 3, PSA 84.21, QED 0.52
Compound (SMILES): CCN(CC(=O)Nc1ccc(OC)c(OC)c1)CC(=O)Nc1ccccc1C(F)(F)F
InChIKey: NQKPGVYOMVXPHA-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 439.43, ALogP 3.62, HBA 5, HBD 2, PSA 79.9, QED 0.62
Compound (SMILES): O=C1/C(=C\c2cccnc2)CCc2ccccc21
InChIKey: FQGOMCZTOHRVAC-UVTDQMKNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CC(C)Oc1cccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c1
InChIKey: DPYWJWDTECHSQN-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 354.45, ALogP 3.56, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2ccccc2F)o1
InChIKey: ILFKNZFUTFYZMG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.49, ALogP 4.05, HBA 5, HBD 2, PSA 66.74, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)CCNC(C)=O)c1nc2ccccc2[nH]1
InChIKey: TZPUBKFFZRHWFX-AWEZNQCLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.45, ALogP 2, HBA 4, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)C(C)(C)c2ccccc21
InChIKey: TUGWIOXNVGOYEJ-NDENLUEZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.48, ALogP 2.36, HBA 6, HBD 0, PSA 83.99, QED 0.31
Compound (SMILES): O=C1CC(c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1
InChIKey: SJDVXCZQYJPNDB-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 364.2, ALogP 2.79, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): Cn1nnnc1SCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YZYSRXHLUGAKMC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.85, ALogP 1.3, HBA 7, HBD 0, PSA 67.15, QED 0.77
Compound (SMILES): CN1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1.Cl
InChIKey: OLLYNYOUSONXSY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.44, ALogP 2.9, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): O=C(Cc1coc(-c2ccc(F)cc2)n1)N1CCOCC1
InChIKey: XHUOSPVVYFNCAU-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. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.29, ALogP 1.88, HBA 4, HBD 0, PSA 55.57, QED 0.87
Compound (SMILES): Cc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3N3CCCN23)cc1
InChIKey: SXLSPJJOHGYJAS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.42, ALogP 2.53, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): Cc1cc(N(CCO)CCO)ccc1N=Nc1cc(F)ccc1F
InChIKey: GXZTYQUEABMZSU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.35, ALogP 3.48, HBA 5, HBD 2, PSA 68.42, QED 0.76
Compound (SMILES): CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC
InChIKey: NITOLOILDPZALV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 576.73, ALogP 5.24, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): Cc1ccccc1[C@@H]1C(C#N)=C(N)S[C@H]1C(=O)c1ccccc1
InChIKey: JURXONPFVKNZJL-SJLPKXTDSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.42, ALogP 3.77, HBA 4, HBD 1, PSA 66.88, QED 0.87
Compound (SMILES): O=C1CC(N2CCSCC2)C(=O)N1c1ccc(Br)cc1
InChIKey: WPWSMMJCDHPQHG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 355.26, ALogP 2.13, HBA 4, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): Brc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: GRZUOGFRIHABDK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 273.13, ALogP 3.76, HBA 2, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): Cc1nc(O)c2c(C)c(C(=O)OCC(=O)N3c4ccccc4CC3C)sc2n1
InChIKey: QNBJJYCCJIQPSG-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 397.46, ALogP 3.15, HBA 7, HBD 1, PSA 92.62, QED 0.68
Compound (SMILES): O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)N1CCCCC1
InChIKey: WDFJGGBIGHKLHI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.42, ALogP 3.16, HBA 6, HBD 0, PSA 89.23, QED 0.46
Compound (SMILES): CC12COC3(P(=O)(c4ccccc4)c4ccccc4)CC1CCC23CP(=O)(c1ccccc1)c1ccccc1
InChIKey: UIBHSDQMFKDEOB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 552.59, ALogP 6.55, HBA 3, HBD 0, PSA 43.37, QED 0.24
Compound (SMILES): CC(C)Cc1nc2n[nH]c(N)c2c2c1COC(C)(C)C2
InChIKey: VQRXLNMZBUSIGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.37, ALogP 2.59, HBA 4, HBD 2, PSA 76.82, QED 0.88
Compound (SMILES): N#CC1=C(Nc2ccc(Br)cc2)CCC1
InChIKey: JZYWFBSSDYCXDG-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 263.14, ALogP 3.82, HBA 2, HBD 1, PSA 35.82, QED 0.88
Compound (SMILES): CCc1cc2c(NC(Cc3c[nH]c4ccccc34)C(=O)O)nc(C)nc2s1
InChIKey: RXCQUANSFQRGKD-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 380.47, ALogP 4.15, HBA 5, HBD 3, PSA 90.9, QED 0.47