lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)nc(C)c2C(=O)Nc2ccccc2)cc1OC
InChIKey: DCUHGQHAOJTPCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 566.68, ALogP 6.55, HBA 7, HBD 2, PSA 113.34, QED 0.22
Compound (SMILES): Cc1oc2ncn(C)c(=O)c2c1C(=O)NCCCN1CCCCC1C
InChIKey: NDNPYVFMVRPWOC-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.43, ALogP 1.83, HBA 6, HBD 1, PSA 80.37, QED 0.84
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIKey: XSAAZZOKFFSLBT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.39, ALogP 2.76, HBA 6, HBD 1, PSA 77.63, QED 0.61
Compound (SMILES): O=C(CNCCO)N1N=C(c2cccs2)CC1c1cccs1
InChIKey: VSOMKTUXSPCZCD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.45, ALogP 2.07, HBA 6, HBD 2, PSA 64.93, QED 0.79
Compound (SMILES): COc1ccc(OCCC(=O)NC2=NCCS2)cc1
InChIKey: WIHIOIUOMNXAMB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.35, ALogP 1.68, HBA 5, HBD 1, PSA 59.92, QED 0.89
Compound (SMILES): O=C(CN1C2CCCC1CC(NC(=O)c1ccco1)C2)Nc1ccccc1
InChIKey: QWFJOMWBOPAHQQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.45, ALogP 3.03, HBA 4, HBD 2, PSA 74.58, QED 0.85
Compound (SMILES): CC(NC(=O)CCc1nnc(-c2ccccc2)o1)c1ccccc1
InChIKey: ZWLVXIPCPHKCPV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 3.55, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)CCC(=O)NCc1ccccc1)OCC(=O)N2
InChIKey: IZMYXAPQHJJHEO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 388.45, ALogP 1.81, HBA 5, HBD 2, PSA 101.57, QED 0.79
Compound (SMILES): Cc1ccc(-c2nn(CC(=O)NC3CCCC3)c3c2cnc2ccccc23)cc1
InChIKey: QEJZFDDQYXCQHV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.48, ALogP 4.62, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): CC1CCCN(C(=O)CSc2nc3ccc[nH]c-3n2)C1
InChIKey: QQLUOPOFUAHNTB-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 290.39, ALogP 2.26, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)sc(NC(=O)c2ccco2)c1C#N
InChIKey: LRSNHEWPZIQUPD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.41, ALogP 3.4, HBA 5, HBD 1, PSA 86.34, QED 0.93
Compound (SMILES): CCOc1ccc(OCC(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)cc1
InChIKey: VVIYPLGNSVZQKV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 387.39, ALogP 2.96, HBA 6, HBD 2, PSA 103.32, QED 0.75
Compound (SMILES): Nc1cc2c(cc1C(=O)c1cccc(Br)c1)OCCO2
InChIKey: HBMGOHRZTKLBMN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.17, ALogP 3.03, HBA 4, HBD 1, PSA 61.55, QED 0.68
Compound (SMILES): CCCCN(CC)CCCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIKey: LQNAXYSLOYEUHH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.65, ALogP 3.4, HBA 7, HBD 1, PSA 79.18, QED 0.55
Compound (SMILES): Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nn12
InChIKey: LPIMFAXMTUBNRW-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 435.9, ALogP 5.33, HBA 7, HBD 1, PSA 85.32, QED 0.41
Compound (SMILES): Fc1ccc(NCc2nnc3n2CCCCC3)cc1Cl
InChIKey: GOIWQUGQRRSDIP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 294.76, ALogP 3.41, HBA 4, HBD 1, PSA 42.74, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(O)c3c[nH]nc3n2)c1C
InChIKey: UCAKZHVNRQPGCD-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.39, ALogP 2.41, HBA 6, HBD 3, PSA 103.79, QED 0.5
Compound (SMILES): Nc1cc(O)nc(SCCSc2ccccc2)n1
InChIKey: CKTCJBABPCLGFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.39, ALogP 2.65, HBA 6, HBD 2, PSA 72.03, QED 0.5
Compound (SMILES): COCn1c(COc2ccc3ccccc3c2)nc2ccccc21
InChIKey: SVSLQQZCADNSBG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.38, ALogP 4.37, HBA 4, HBD 0, PSA 36.28, QED 0.55
Compound (SMILES): Cn1cnc2cc(NCc3ccccc3O)ccc21
InChIKey: UHNRFTCYJGXBEY-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  93870 nM (pChEMBL 4.0269999504089355)
Descriptors: MW 253.31, ALogP 2.89, HBA 4, HBD 2, PSA 50.08, QED 0.75
Compound (SMILES): CC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: QOBQJDYDZLAWRI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.57, ALogP 4.36, HBA 5, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIKey: GTKHNHAARGWYPM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.47, ALogP 2.33, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CCCCOCCCNS(=O)(=O)Cc1ccccc1
InChIKey: HOWAOKCEWQFGMX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.41, ALogP 2.31, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=[As](O)(O)c1ccc(NCc2ccccc2)cc1
InChIKey: IOPBUKKFRCHKDR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.18
Compound (SMILES): Cc1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1F
InChIKey: YWGYHIWWQCIHCX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 425.41, ALogP 5.32, HBA 5, HBD 1, PSA 68.02, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)CCCc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)cc1Cl
InChIKey: HZYHMWXJOLOAAX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 488.01, ALogP 4.78, HBA 8, HBD 1, PSA 90.52, QED 0.37
Compound (SMILES): O=C(CCSc1nnc(-c2ccncc2)o1)Nc1ccc(F)cc1
InChIKey: AWFAHQNYGBLQIG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.37, ALogP 3.39, HBA 6, HBD 1, PSA 80.91, QED 0.69
Compound (SMILES): CCCOC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl
InChIKey: GHMQUAUOXDPEIX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.72, ALogP 3.98, HBA 4, HBD 0, PSA 56.51, QED 0.62
Compound (SMILES): Cc1ccccc1-n1nc(C)c2cc(C(=O)NCc3cccnc3)sc21
InChIKey: IWAUERFHEPZPOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 362.46, ALogP 4.03, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CCn1c(=O)cc(OCC(=O)Nc2cc(Cl)c(OC)cc2OC)c2ccccc21
InChIKey: LEHQXVTVLJUKOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.86, ALogP 3.71, HBA 6, HBD 1, PSA 78.79, QED 0.63
Compound (SMILES): COc1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1Cn1cccn1
InChIKey: LTHSJAIIRNIRGN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.51, ALogP 2.22, HBA 6, HBD 1, PSA 53.76, QED 0.77
Compound (SMILES): O=C(COc1ccccc1)NCc1cccs1
InChIKey: MQYRDHYHMRJVBO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 247.32, ALogP 2.44, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(OC)c1OC
InChIKey: GSQXNPXJZGHLQU-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 388.49, ALogP 2.63, HBA 6, HBD 1, PSA 59.09, QED 0.78
Compound (SMILES): O=C(C[S+]([O-])CC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1
InChIKey: YIWAHLACMVESBB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.5, ALogP 2.6, HBA 3, HBD 2, PSA 81.26, QED 0.73
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2OC)cc1
InChIKey: INPHSKUZISWPOG-GZTJUZNOSA-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 380.4, ALogP 2.47, HBA 6, HBD 1, PSA 97.65, QED 0.43
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: NDSGBWBSYKPKKT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.5, ALogP 2.27, HBA 4, HBD 1, PSA 83.55, QED 0.85
Compound (SMILES): CC(C)n1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc21
InChIKey: RKKHPQMUGYMTNK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.46, ALogP 2.77, HBA 6, HBD 2, PSA 92.25, QED 0.69
Compound (SMILES): COc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3cc(C)ccc3F)c2)cc1
InChIKey: OTXKVWOPEYYCLA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.64, ALogP 7.87, HBA 2, HBD 0, PSA 29.54, QED 0.24
Compound (SMILES): CCCCOC(=O)c1ccc(OC(=O)N2CCOCC2)cc1
InChIKey: SCMNBOMTHCELSY-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 307.35, ALogP 2.47, HBA 5, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): O=C(CCS(=O)(=O)Cc1cccc(Cl)c1)NCCc1ccccc1
InChIKey: ILEPTROYPHUEMP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 365.88, ALogP 3, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)C2CC2)cc1C
InChIKey: CCMRBONTVGUDHQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 312.42, ALogP 2.46, HBA 5, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1.O=C(O)C(=O)O
InChIKey: JNQRGYARYOGDGH-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 383.49, ALogP 4.05, HBA 5, HBD 0, PSA 48, QED 0.64
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)Nc1ccc(C)cc1
InChIKey: IBNXVDZYSVZLCN-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 416.5, ALogP 2.25, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2nccs2)c2ccccc21
InChIKey: NSTOKCDZWPTBOF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.54, ALogP 3.87, HBA 6, HBD 1, PSA 81.06, QED 0.51
Compound (SMILES): COc1ccccc1CNC(=O)CC(c1ccc(F)cc1)N1Cc2ccccc2C1=O
InChIKey: RWMRULYJIAGFJW-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 418.47, ALogP 4.24, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)c1
InChIKey: BPRURHQGQIZUEX-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 438.41, ALogP 4.78, HBA 5, HBD 2, PSA 79.52, QED 0.44
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCCOC(C)C)c(O)c3c2)c1
InChIKey: TZYCDUWMSUQNOM-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 473.55, ALogP 3.29, HBA 7, HBD 3, PSA 126.85, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: QZUHFZRDXFCUIN-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 294.71, ALogP 4.13, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CCc2nc(O)c3ccccc3n2)c1
InChIKey: MLDSJJJLQRZNKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.45, ALogP 5.73, HBA 6, HBD 2, PSA 93.57, QED 0.35
Compound (SMILES): OCC1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1
InChIKey: JEEZISOEUTVTAG-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 401.51, ALogP 4.55, HBA 5, HBD 1, PSA 54.43, QED 0.52
Compound (SMILES): Nc1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIKey: BEVULQKJBVOZRJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.72, ALogP 3.17, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): CCSc1ccc2nnc(-c3cccs3)n2n1
InChIKey: IDFIYCKEDYYVKR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.36, ALogP 2.96, HBA 6, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(O)c2)c(C)s1
InChIKey: UITRGYSMQPNGIY-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 283.37, ALogP 2.87, HBA 4, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): CCCc1cc(Nc2ccccc2OCC)n2ncnc2n1
InChIKey: JJRYEUJGDZWPJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.36, ALogP 3.22, HBA 6, HBD 1, PSA 64.34, QED 0.76
Compound (SMILES): CN1C(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2C1=O
InChIKey: YQKCATSZRWTHCU-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 370.23, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.38
Compound (SMILES): Fc1ccc(-n2ncc3c(Nc4cccc(Cl)c4)ncnc32)cc1
InChIKey: KSKCOYITGUKFFU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.76, ALogP 4.35, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): N#CCOc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O
InChIKey: JIEKNCCFLADADR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 359.81, ALogP 2.52, HBA 6, HBD 0, PSA 69.71, QED 0.82
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2nc1O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: VNBFFRJJKGUCHB-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 503.61, ALogP 3.83, HBA 9, HBD 1, PSA 113.41, QED 0.42
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+]
InChIKey: GXOMMGAFBINOJY-UHFFFAOYSA-M
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): Cc1nc2cncnc2n(-c2ccccc2)c1=O
InChIKey: DMXQAWPRGSFYAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.25, ALogP 1.48, HBA 5, HBD 0, PSA 60.67, QED 0.64
Compound (SMILES): COC(=O)c1ccc(SCC(=O)N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIKey: QSMGHHDROSOCJL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.41, ALogP 2.73, HBA 6, HBD 0, PSA 89.75, QED 0.35
Compound (SMILES): CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2cccnc2)=N1
InChIKey: AFMIFJDVDVYEMN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 3.25, HBA 4, HBD 2, PSA 66.38, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1C
InChIKey: NLWRMXZMPLKRDM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.33, ALogP 1.59, HBA 6, HBD 0, PSA 61.19, QED 0.48
Compound (SMILES): N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: DJYLXKUBAYBXTC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.41, ALogP 1.18, HBA 8, HBD 1, PSA 99.73, QED 0.74
Compound (SMILES): COc1ccccc1-n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O
InChIKey: CBSYKBJUKZYODB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 380.79, ALogP 3.31, HBA 6, HBD 1, PSA 92.32, QED 0.7
Compound (SMILES): O=C(CSc1c(Cl)cccc1Cl)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: BSOSVYMOHPSHSB-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 437.42, ALogP 6.1, HBA 4, HBD 0, PSA 33.2, QED 0.46
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)N3CCC(c4ccccc4)CC3)ccc2n(C)c1=O
InChIKey: RCAZJFWGDXNGPI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.5, ALogP 1.81, HBA 6, HBD 0, PSA 81.38, QED 0.66
Compound (SMILES): CCCC(=O)NC(c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: LJHWCRCDVDMSTC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.35, ALogP 3.45, HBA 6, HBD 2, PSA 118.5, QED 0.52
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)NCc2c(-n3cccc3)sc3c2CCCC3)cc1
InChIKey: JDPVOFHAWXEUGM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.57, ALogP 4.84, HBA 5, HBD 2, PSA 72.36, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)NC2CCCCC2)cc1
InChIKey: CQPHFGYZNNUTLN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 508.64, ALogP 4.37, HBA 7, HBD 2, PSA 102.32, QED 0.31
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: XZLCYKGQWDJQGX-BZZCMJIQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 620.73, ALogP 5.07, HBA 6, HBD 0, PSA 84.74, QED 0.26
Compound (SMILES): CCCCCCN1C(=O)NC(=O)/C(=C\Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O
InChIKey: HICDEVOITSXOSY-SAPNQHFASA-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 425.49, ALogP 2.44, HBA 7, HBD 2, PSA 105.44, QED 0.38
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(NC(C)=O)cc3)C2=O)cc1
InChIKey: JDPBEEKDESJNQW-PDGQHHTCSA-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 408.41, ALogP 2.62, HBA 6, HBD 3, PSA 116.84, QED 0.5
Compound (SMILES): Cc1cc2nc(CS(=O)(=O)c3ccccc3)cc(O)n2n1
InChIKey: IGZKCKPOSVQAAW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.34, ALogP 1.72, HBA 6, HBD 1, PSA 84.56, QED 0.8
Compound (SMILES): CN(C)c1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)C2CC2)cc1
InChIKey: ZMUMOALLTUIXDP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.5, ALogP 3.75, HBA 4, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O
InChIKey: LJMROZWJHGNVFO-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 476.58, ALogP 2.59, HBA 8, HBD 1, PSA 110.6, QED 0.59
Compound (SMILES): COc1cc(CN(C(=O)COc2ccc(Cl)c(C)c2)c2ccccn2)cc(OC)c1OC
InChIKey: YEQONWSUKGDSPM-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 456.93, ALogP 4.68, HBA 6, HBD 0, PSA 70.12, QED 0.47
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)no2)c1
InChIKey: GSAMZSODYWKNAU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.41, ALogP 3.45, HBA 5, HBD 0, PSA 58.81, QED 0.69
Compound (SMILES): CCCc1cnc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)nc1
InChIKey: HPUBGISKGDSGQH-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 391.48, ALogP 3.35, HBA 6, HBD 0, PSA 75.36, QED 0.66
Compound (SMILES): CCOc1cccc(CNCc2cccnc2)c1OCc1ccccc1.Cl
InChIKey: WMUTVXCYQMMSFY-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 348.45, ALogP 4.35, HBA 4, HBD 1, PSA 43.38, QED 0.62
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)cc1
InChIKey: FMLGUGPNWUFHLZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.4, ALogP 3.16, HBA 8, HBD 1, PSA 103.28, QED 0.64
Compound (SMILES): COCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C
InChIKey: FFCAJDQNIVLIKR-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 380.49, ALogP 3.35, HBA 5, HBD 1, PSA 69.04, QED 0.64
Compound (SMILES): O=C(NNc1c(Cl)cccc1Cl)c1ccno1
InChIKey: PRFODXONPIISRL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.09, ALogP 2.74, HBA 4, HBD 2, PSA 67.16, QED 0.84
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: NJJUKNSKKKVDOF-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.43, ALogP 3.21, HBA 5, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1OC
InChIKey: AZLMKBLJVVRNNS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.47, ALogP 4.25, HBA 6, HBD 2, PSA 80.68, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)c(Br)c1
InChIKey: AVBDHVUGALHSBQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 446.37, ALogP 4.92, HBA 5, HBD 2, PSA 75.11, QED 0.6