lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4cccc(C#N)c4)ncn3)c2c1
InChIKey: DSXFWBBIPMUQDK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.43, ALogP 4.16, HBA 5, HBD 2, PSA 86.62, QED 0.53
Compound (SMILES): Cc1ccc(C)c(OCCCCn2cnc3ccccc3c2=O)c1
InChIKey: LWSIBMXNAXTLEV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.41, ALogP 3.87, HBA 4, HBD 0, PSA 44.12, QED 0.65
Compound (SMILES): Oc1cccc2cc(N3CCNCC3)cnc12
InChIKey: MUXXYPZLUHFHTQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 5759.1 nM (pChEMBL 5.239999771118164)
Descriptors: MW 229.28, ALogP 1.35, HBA 4, HBD 2, PSA 48.39, QED 0.77
Compound (SMILES): Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C
InChIKey: XTTCLKPWQJECMG-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 381.66, ALogP 3.56, HBA 3, HBD 2, PSA 62.71, QED 0.73
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCCc1ccccn1
InChIKey: POOIBJCQDJRQSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 290.75, ALogP 2.47, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1cccc[n+]1[O-])oc1ccccc12
InChIKey: QTMTZRCYKWCNGW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.43, ALogP 3.96, HBA 5, HBD 1, PSA 78.41, QED 0.32
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DLINYKUFPOTRDN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.53, ALogP 2.11, HBA 7, HBD 0, PSA 99.85, QED 0.57
Compound (SMILES): COc1ccc(CN(Cc2ccncc2)C(=O)CCC(=O)O)cc1
InChIKey: ATPVWAQTGXDKDD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.37, ALogP 2.48, HBA 4, HBD 1, PSA 79.73, QED 0.81
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C\c3ccc(OC(F)F)cc3)c3ccccc3C2=O)c1
InChIKey: WRUTZGXAQVJCAG-STZFKDTASA-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 405.4, ALogP 5.32, HBA 3, HBD 0, PSA 46.61, QED 0.44
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1C
InChIKey: NCIOFJPCWMVWHN-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 425.51, ALogP 3.83, HBA 5, HBD 2, PSA 97.39, QED 0.6
Compound (SMILES): O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: KVFBUGRAAWCNBR-DTQAZKPQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.49, ALogP 1.94, HBA 5, HBD 3, PSA 90.54, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)Cc2ccc(Cl)cc2)cc1
InChIKey: NMHNSSWAGWFRBM-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 494.01, ALogP 2.25, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): COc1cc(NC(=O)N2CCNC2=O)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: XPGYDCMJGFYEPE-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 422.36, ALogP 3.52, HBA 4, HBD 3, PSA 99.77, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)Oc1cccnc1O
InChIKey: CFKRYYYJFGYXSH-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 248.21, ALogP 2.54, HBA 4, HBD 2, PSA 71.45, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)cc1
InChIKey: QOSKLKVDLKXUHF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.44, ALogP 1.8, HBA 6, HBD 2, PSA 88.91, QED 0.64
Compound (SMILES): CN(NS(=O)(=O)c1cccs1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: VEZGBFYNIUNJLK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.79, ALogP 3.15, HBA 5, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)CC(c1cc(OC)ccc1OC)C2
InChIKey: LHBZTVSZFKJJOO-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 447.53, ALogP 5.02, HBA 5, HBD 1, PSA 77.62, QED 0.51
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C(/C)NCCCn3ccnc3)C2=O)cc1
InChIKey: UYAYTCIYLURHGB-DTQAZKPQSA-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 383.41, ALogP 1.43, HBA 7, HBD 2, PSA 105.56, QED 0.43
Compound (SMILES): Cc1nnc(N(Cc2ccco2)C(=O)c2cccc(C#N)c2)s1
InChIKey: CZPYPURPELCQAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.37, ALogP 3.16, HBA 6, HBD 0, PSA 83.02, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c1
InChIKey: ITNRGHVKJBAYBK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 348.4, ALogP 3.47, HBA 4, HBD 1, PSA 60.33, QED 0.77
Compound (SMILES): COc1ccc2c(COC(=O)CC3Sc4ccccc4NC3=O)cc(=O)oc2c1
InChIKey: ANIJAGIIVRSADG-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 411.44, ALogP 3.35, HBA 7, HBD 1, PSA 94.84, QED 0.51
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)CC2)c1C
InChIKey: DEGOFYMUJKFUGM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 396.45, ALogP 2.29, HBA 5, HBD 1, PSA 95.79, QED 0.62
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: XHQVENITQKTGSB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.63, ALogP 4.95, HBA 10, HBD 0, PSA 79.13, QED 0.26
Compound (SMILES): Cc1ccc(N2C(=O)C(CC(=O)Nc3cccc(F)c3)N(CCc3ccncc3)C2=O)cc1
InChIKey: SCTBAPNBRXFMIT-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 446.48, ALogP 3.94, HBA 4, HBD 1, PSA 82.61, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: MRGZXRNEUSQGPR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.41, ALogP 4.21, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)NC2(CCCCCC2)C1=O
InChIKey: BOTFOSZGRPXGJN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.42, ALogP 3.3, HBA 3, HBD 2, PSA 82.27, QED 0.66
Compound (SMILES): COc1ccc(CNc2nc3c(-c4ccccc4)nnn3c3ccccc23)cc1
InChIKey: HNNGEXGLWWQAJO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.44, ALogP 4.57, HBA 6, HBD 1, PSA 64.34, QED 0.48
Compound (SMILES): COC(=O)[C@@H](NC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2)C(C)C
InChIKey: FSFMJRDGKPNZTM-NNWRFLSQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.46, ALogP 3.03, HBA 9, HBD 1, PSA 118.62, QED 0.63
Compound (SMILES): Cc1nc(-n2nc(C)c(Cc3ccc(Cl)cc3)c2C)sc1C(=O)N1CCCCC1C
InChIKey: HGAUHFNWXRZWHE-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.02, ALogP 5.51, HBA 5, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=O)N(CC3CC3)C(=O)N2C1=O
InChIKey: HBWAVAFNYAJUKQ-XYFFEVBTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 489.57, ALogP 2.92, HBA 5, HBD 0, PSA 95.07, QED 0.45
Compound (SMILES): CSc1ncc(C(=O)NCCCc2ccccc2)c(C)n1
InChIKey: QQTFZIJPBKKHEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.42, ALogP 2.87, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1
InChIKey: OPUIDLMULIEXCA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.38, ALogP 5.01, HBA 4, HBD 3, PSA 79.46, QED 0.51
Compound (SMILES): N#Cc1ccc(OCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: XKTTXCVSPHNKMS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.42, ALogP 1.96, HBA 7, HBD 1, PSA 100.89, QED 0.72
Compound (SMILES): CN1C(=O)C(=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O
InChIKey: RJXBRXOOEPZIEU-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  24500 nM (pChEMBL 4.611000061035156)
Descriptors: MW 358.35, ALogP 1.63, HBA 6, HBD 0, PSA 104.07, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccccc1
InChIKey: WWSQWBKCQXXPSX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 438.53, ALogP 4.44, HBA 4, HBD 2, PSA 92.34, QED 0.47
Compound (SMILES): COC(=O)c1ccc(Cn2c(=O)cc(C)c3c(C)nn(C)c32)cc1
InChIKey: GAQSYPVIXOXDCO-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.37, ALogP 2.19, HBA 6, HBD 0, PSA 66.12, QED 0.69
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1ccco1
InChIKey: GVDAJYKLSRPVEF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.36, ALogP 3.28, HBA 7, HBD 0, PSA 78.36, QED 0.4
Compound (SMILES): CCN(CC)c1cccc(OC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: OYRDAFOOTKHBNH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.41, ALogP 3.06, HBA 4, HBD 0, PSA 58.97, QED 0.86
Compound (SMILES): CCCCNC(=O)c1onc(CSc2cccc(F)c2)c1C(=O)O
InChIKey: YPWDVUGUJYLYDN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.39, ALogP 3.33, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): Cc1noc(C)c1-c1nc(CSc2ccccc2)no1
InChIKey: DVXZVCYTOHJSIM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.34, ALogP 3.63, HBA 6, HBD 0, PSA 64.95, QED 0.68
Compound (SMILES): COc1ccc(C2=NCC(CSc3nnc(-c4ccc5c(c4)OCO5)o3)S2)cc1
InChIKey: VMUIILLRSVYCCU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.51, ALogP 4.13, HBA 9, HBD 0, PSA 78.97, QED 0.54
Compound (SMILES): CN(C)CCOC(=O)CC12CC3CC(C1)CC(CC(=O)OCCN(C)C)(C3)C2.Cl
InChIKey: HRJZZIOAJOJBOX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.56, ALogP 2.56, HBA 6, HBD 0, PSA 59.08, QED 0.53
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIKey: YAAHXYHUHPYNSJ-DHZHZOJOSA-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 416.5, ALogP 3.14, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cn3ccc([N+](=O)[O-])n3)cc2)C(O)(C(F)(F)F)C1
InChIKey: WVOQCXCZFRRWRS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.31, ALogP 2.31, HBA 7, HBD 1, PSA 113.86, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc1
InChIKey: FUWJOBZXVSQSSF-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 378.48, ALogP 3.43, HBA 5, HBD 1, PSA 59.27, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCCSc2ccc(Cl)cc2)c1
InChIKey: QDZYWFQEOAHJRB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.94, ALogP 5.45, HBA 2, HBD 2, PSA 24.39, QED 0.25
Compound (SMILES): CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OC
InChIKey: NPNCEYPLLSDNDA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.44, ALogP 4.35, HBA 6, HBD 0, PSA 81.87, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCn2nc(-c3ccccc3)ccc2=O)CC1
InChIKey: ZLYLLHDNEMILCJ-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 384.44, ALogP 1.6, HBA 6, HBD 0, PSA 84.74, QED 0.78
Compound (SMILES): CCCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIKey: WFMURWYZEWKCQQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 408.46, ALogP 2.04, HBA 6, HBD 2, PSA 102.32, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nc(C)nc3sc(C)c(C)c23)cc1
InChIKey: GXWDAOSCABYVMR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 400.53, ALogP 4.31, HBA 6, HBD 2, PSA 83.98, QED 0.49
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: VZYWQJPDTSQJTK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 532.69, ALogP 2.31, HBA 8, HBD 2, PSA 113.65, QED 0.41
Compound (SMILES): CCOc1ccc(NC(c2ccccc2)P(=O)(OC)OC)cc1
InChIKey: WDOZYHBHNBHCQY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.34, ALogP 4.68, HBA 5, HBD 1, PSA 56.79, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(C)CC2)c1.O=C(O)C(=O)O
InChIKey: PIXOKBXYQCZLMA-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 382.53, ALogP 1.21, HBA 5, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): CN1CCCN(C(=O)c2ccc(Br)cc2)CC1
InChIKey: RSTLHVQLTREDLE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.2, ALogP 2.23, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C(C)C
InChIKey: OKUFCRAGYZYETD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.42, ALogP 3.19, HBA 6, HBD 0, PSA 74.08, QED 0.71
Compound (SMILES): CN(C)c1ccnc(SCc2ccccc2Cl)c1C#N
InChIKey: NUHVXLHZDLUZRC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.82, ALogP 3.96, HBA 4, HBD 0, PSA 39.92, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3ccc(C)c(F)c3)CC2)c1C
InChIKey: ZUDOKSARCHBLHG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.52, ALogP 5.17, HBA 4, HBD 1, PSA 60.33, QED 0.66
Compound (SMILES): Fc1cccc(CNc2ncnc3ccc(-c4cccc(Cl)c4)cc23)c1
InChIKey: NJHDBYIEZFDQOE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 363.82, ALogP 5.7, HBA 3, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(NNC(=O)c3ccccc3Br)C2=O)c1
InChIKey: YHBURLVXPOKIJS-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 504.29, ALogP 1.59, HBA 8, HBD 2, PSA 131.11, QED 0.34
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(S)=NC2CCCCC2)c1
InChIKey: CHKQHKZROSIDHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.43, ALogP 3.3, HBA 4, HBD 2, PSA 59.92, QED 0.5
Compound (SMILES): O=C(O)/C=C/C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: MHUPELJVPONAMK-OWOJBTEDSA-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 337.69, ALogP 1.92, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZNMBGKWPWVNXHV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 439.45, ALogP 3.64, HBA 6, HBD 2, PSA 135.48, QED 0.44
Compound (SMILES): Cc1ccc(C=NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)o1
InChIKey: ZIHLWYLAJLXAPR-UHFFFAOYSA-N
Target: Bcl-2-like protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD36
Assay: PUBCHEM_BIOASSAY: Isothermal titration calorimetry (ITC) with Bcl-B and compounds active in primary screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1693]
Measurement: IC50  3160 nM (pChEMBL 5.5)
Descriptors: MW 451.94, ALogP 4.73, HBA 7, HBD 1, PSA 85.31, QED 0.25
Compound (SMILES): CCN(CC)CCCNC(=O)Cc1csc2nc(-c3ccc(Cl)cc3)cn12
InChIKey: CCVPAEANYWFYKP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.97, ALogP 4.11, HBA 5, HBD 1, PSA 49.64, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2Cl)cc1
InChIKey: PFKHLXGGIWJUPL-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 287.79, ALogP 4.89, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
InChIKey: KCGMIJAMMIIVFQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.89, ALogP 3.91, HBA 6, HBD 0, PSA 66.88, QED 0.5
Compound (SMILES): CC(C)c1ccc(OCC(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1
InChIKey: ZDDPYYWRYWROSL-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 421.88, ALogP 5.68, HBA 5, HBD 1, PSA 77.25, QED 0.43
Compound (SMILES): COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2ccc(OC)cc2O[C@H]1c1cccc(C(F)(F)F)c1)C(C)C
InChIKey: PBDIAJYRAMOINO-SESVDKBCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.45, ALogP 4.32, HBA 7, HBD 1, PSA 100.16, QED 0.6
Compound (SMILES): O=C(COCc1cc(-c2cccs2)on1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: JXMAELSAXQIQLF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.81, ALogP 5.23, HBA 5, HBD 1, PSA 64.36, QED 0.6
Compound (SMILES): Cc1ccccc1CN(C)C(C)C(=O)NCc1ccccc1
InChIKey: LWLUTXFFXVFYMD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 296.41, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCOc1ccc2nnnn2n1
InChIKey: XPDAGHFZEOAXTG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 165.16, ALogP -0.08, HBA 6, HBD 0, PSA 65.2, QED 0.62
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)n(C)c3nc12
InChIKey: BTVJZMRLFSGBIJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.38, ALogP 1.4, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): Cc1ccc2cccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2n1
InChIKey: KQJVKZMEHGKCLC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 401.92, ALogP 3.71, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): Cc1cccc(C(=O)N2CCN(Cc3nc(O)c4c5c(sc4n3)CCCC5)CC2)c1
InChIKey: RGCYVTUAJWQMRI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 422.55, ALogP 3.54, HBA 6, HBD 1, PSA 69.56, QED 0.7
Compound (SMILES): CC(C)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)[nH]n1
InChIKey: YYAQVDQHWXBSIX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.74, ALogP 3.9, HBA 4, HBD 1, PSA 67.6, QED 0.79
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: PPUIQPHUSHPJKF-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 364.34, ALogP 4.97, HBA 6, HBD 1, PSA 90.7, QED 0.38
Compound (SMILES): CC(C)n1c(=S)[nH]c2ccccc2c1=O
InChIKey: NMKBNUTUGMKWQF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.3, ALogP 2.64, HBA 3, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): CCCOc1ccc(N2C(=O)C3C(C(C)C)NC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIKey: AGMQOTOFXQLJCG-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 446.5, ALogP 3.03, HBA 6, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): O=C1CSC(Nc2ccccc2[N+](=O)[O-])=N1
InChIKey: CXBTVODIJNACMY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 237.24, ALogP 1.64, HBA 5, HBD 1, PSA 84.6, QED 0.62
Compound (SMILES): COCCn1nnnc1C(c1ccccc1OC)N1CCN(C(=O)c2ccco2)CC1
InChIKey: SXUFGCMARCIIBQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.48, ALogP 1.47, HBA 9, HBD 0, PSA 98.75, QED 0.53
Compound (SMILES): CC(C)N(c1nnc(N)s1)C(C)C
InChIKey: NMKUIHQPXZUGIB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 200.31, ALogP 1.74, HBA 5, HBD 1, PSA 55.04, QED 0.81
Compound (SMILES): COC(=O)c1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c2ccccc2c1=O
InChIKey: XPIQKFLNXWGFJD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.41, ALogP 4.06, HBA 5, HBD 2, PSA 88.26, QED 0.47
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC
InChIKey: UILIPVBZQZJPJI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.4, ALogP 2.8, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3F)CC2)C1
InChIKey: RXTYFMRSSWDZPZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.59, ALogP 2.89, HBA 5, HBD 0, PSA 70.16, QED 0.67
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(C)cc3)n2)cc1
InChIKey: SWXHZDBAGUMSCZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.47, ALogP 4.24, HBA 8, HBD 0, PSA 78.86, QED 0.45
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(C)nc(C)n2)CC1
InChIKey: GMHCHQZOZYBOEZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 3.9, HBA 5, HBD 0, PSA 72.39, QED 0.65
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nccs2)c1C
InChIKey: KXDNYKMTHVWHLH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.33, ALogP 2.78, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(-c2nc3cc(NC(=O)CN(CC)CC)ccc3o2)cc1
InChIKey: XKVSASJQGCZUIK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.57, ALogP 4.06, HBA 6, HBD 2, PSA 90.71, QED 0.46
Compound (SMILES): CCOc1ccccc1CNC(=O)CCn1ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: NTJVNNQVISHNIS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 483.63, ALogP 4.17, HBA 5, HBD 1, PSA 80.64, QED 0.5
Compound (SMILES): CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
InChIKey: GEUQHFHLRHDTPU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 2.66, HBA 7, HBD 0, PSA 84.66, QED 0.72