lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: GRAQHIIJRKEFBF-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 238.36, ALogP 2.33, HBA 3, HBD 2, PSA 69.11, QED 0.85
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)NC3CCCC(C)C3C)nc2n1
InChIKey: WLZUOTFDPXOPFG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.49, ALogP 2.77, HBA 6, HBD 1, PSA 72.18, QED 0.86
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(-c4ccccc4)c3n2)CC1
InChIKey: YXAWTMOSTYTQQX-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 432.92, ALogP 3.25, HBA 7, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C(C)C)cc2)sc2nc3n(c(=O)c12)CCC3
InChIKey: GHZJIRIVOUHRGE-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 367.47, ALogP 4.09, HBA 5, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1ccc(CSCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: KSUWQNXPIUKXND-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.39, ALogP 3.6, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2OCC(=O)Nc2cccc(Cl)c2C)nc1
InChIKey: PIPRYGMJFXCPMN-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 34510 nM (pChEMBL 4.460000038146973)
Descriptors: MW 409.87, ALogP 4.62, HBA 4, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2c(nc3ccccc3c2N)C1
InChIKey: RFXDMILSJZCTDQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.31, ALogP 2.97, HBA 3, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c1
InChIKey: CUZPMTJYXQABDK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.53, ALogP 2.92, HBA 6, HBD 1, PSA 97.83, QED 0.69
Compound (SMILES): CCCCC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1
InChIKey: KJCGWSLHXGVVSO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.35, ALogP 3.78, HBA 4, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): CCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccc(OCC)cc1
InChIKey: FOQGLWDDHPCVDG-IZHYLOQSSA-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 487.65, ALogP 4.28, HBA 7, HBD 0, PSA 73.13, QED 0.48
Compound (SMILES): COC(=O)c1ccc(-c2cc(C(=O)O)c3cc4c(cc3n2)OCCO4)cc1
InChIKey: RJXCVNCRIWCVDM-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 365.34, ALogP 3.16, HBA 6, HBD 1, PSA 94.95, QED 0.71
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIKey: XIKISMUYEXKEPT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 537.41, ALogP 4.2, HBA 5, HBD 2, PSA 118.57, QED 0.33
Compound (SMILES): CC1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4ccccc4)c23)C1
InChIKey: URCOLTFOBLDFKR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.6, ALogP 4.8, HBA 6, HBD 0, PSA 38.25, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)c(N=Nc2cccnc2)s1
InChIKey: NLQPAAQDHWXFGX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 281.34, ALogP 4.2, HBA 6, HBD 1, PSA 76.52, QED 0.73
Compound (SMILES): CCCCSC(=O)Nc1ccccc1
InChIKey: RBMBWWIPNLXVQS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.31, ALogP 3.75, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccc2c(c1)OCO2
InChIKey: OVPIXHKSNSGREJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.43, ALogP 1.24, HBA 6, HBD 1, PSA 102.01, QED 0.83
Compound (SMILES): CCn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2cc(OC)c(OC)cc2c1=O
InChIKey: XMGJVZHTVUPLGI-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 439.47, ALogP 2.23, HBA 7, HBD 0, PSA 94.22, QED 0.61
Compound (SMILES): CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C
InChIKey: WYBRTCRHCYZPKM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.4, ALogP 1.68, HBA 6, HBD 2, PSA 84.71, QED 0.85
Compound (SMILES): CC(=O)c1cnc(N2CCCCC2)nc1C
InChIKey: SLSFPTLEGUHGCR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 219.29, ALogP 1.98, HBA 4, HBD 0, PSA 46.09, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: NTSWMOAIPIMAKZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.89, ALogP 6.1, HBA 3, HBD 1, PSA 34.03, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3cccc(OC)c3)o2)cc1
InChIKey: DIJBSYDYBGOZNS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.51, ALogP 3.48, HBA 8, HBD 1, PSA 111.39, QED 0.4
Compound (SMILES): C=CCc1c(C)nc2c(OC)cccc2c1S
InChIKey: ZXVKZWPXEYHGMB-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 245.35, ALogP 3.57, HBA 3, HBD 1, PSA 22.12, QED 0.66
Compound (SMILES): C=CCn1c(SCc2c(C)noc2C)nc2sc3c(c2c1=O)CCCC3
InChIKey: XKMDKNYRNXJPLF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.53, ALogP 4.42, HBA 7, HBD 0, PSA 60.92, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1
InChIKey: SKSLNXILBSAHLQ-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 377.47, ALogP 3.81, HBA 4, HBD 2, PSA 63.25, QED 0.66
Compound (SMILES): COCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21
InChIKey: ORGDYQXPDUZFPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.56, ALogP 3.79, HBA 9, HBD 2, PSA 121.36, QED 0.4
Compound (SMILES): Cc1ccccc1CN1c2ccccc2-c2nc(SCC(=O)Nc3cc(F)ccc3F)ncc2S1(=O)=O
InChIKey: DSXHESVPHCXELI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 538.6, ALogP 5.17, HBA 6, HBD 1, PSA 92.26, QED 0.27
Compound (SMILES): CCc1cc2c3c(c(=O)oc2cc1O)CCCC3
InChIKey: ULRCJDZFIIRZIM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.29, ALogP 2.94, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(Br)cc4)CC3)cc21
InChIKey: GSFVYQNRFITLTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 561.43, ALogP 3.46, HBA 6, HBD 2, PSA 94.88, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c1
InChIKey: SXTGYVZLMCZMQO-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  5041 nM (pChEMBL 5.296999931335449)
Descriptors: MW 430.85, ALogP 2.42, HBA 8, HBD 3, PSA 133.39, QED 0.52
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)c1ccccc1
InChIKey: GKQAXDYFHYRLSD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.36, ALogP 2.49, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3cc(Nc4ccccc4OC)nc4ccccc34)CC2)cc1
InChIKey: CILMYYFCUBYHBJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 525.65, ALogP 4.94, HBA 7, HBD 2, PSA 78.96, QED 0.28
Compound (SMILES): N#CCCN1CCN(C(=S)c2ccc(-c3cccc(Cl)c3)o2)CC1
InChIKey: LPEFEKJCIUQBRO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.88, ALogP 3.81, HBA 4, HBD 0, PSA 43.41, QED 0.78
Compound (SMILES): c1ccc(CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1
InChIKey: NKNUTVHDFLVKFH-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 4717 nM (pChEMBL 5.329999923706055)
Descriptors: MW 353.47, ALogP 4.94, HBA 6, HBD 0, PSA 43.85, QED 0.46
Compound (SMILES): COCC(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(OC)cc1)N2
InChIKey: XZCRHOQWFQOMQV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.45, ALogP 3.02, HBA 7, HBD 2, PSA 90.3, QED 0.67
Compound (SMILES): O=C(CSc1ccccc1Cl)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: RBRHFBNITUQHLG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.97, ALogP 5.45, HBA 4, HBD 0, PSA 33.2, QED 0.54
Compound (SMILES): COc1c(Cl)cc(-c2noc(C)c2C(=O)NCCc2ccc(C)cc2)cc1Cl
InChIKey: HVRSJAALISZWTB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.31, ALogP 5.25, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cnc3nc4c(cc3c2=O)CCCC4)cc1
InChIKey: ROCBWDTVNMMIJD-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 378.43, ALogP 2.71, HBA 6, HBD 1, PSA 86.11, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4cc(C)ccc4[nH]3)CC2)cc1
InChIKey: LFPSPAQRHDXBAS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.52, ALogP 3.4, HBA 4, HBD 2, PSA 95.16, QED 0.69
Compound (SMILES): Cc1nc(NC(=O)C2CC2)sc1C(=O)Nc1ccccc1
InChIKey: CKJSARLXLUFZSU-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 301.37, ALogP 3.05, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1cc(OCCCC(=O)Nc2nnc(C3CC3)s2)ccc1Cl
InChIKey: WXJATNJPEOEDOB-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 351.86, ALogP 4.18, HBA 5, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N(C)Cc4ccccc4)c(=O)c3c2)CC1
InChIKey: QDIQCYIMBLXPFL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 468.58, ALogP 2.48, HBA 6, HBD 0, PSA 92.58, QED 0.55
Compound (SMILES): CCOP(=O)(CC(C(C)=O)C(O)c1ccccc1)OCC
InChIKey: USJZKKWJQLVLMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.32, ALogP 3.19, HBA 5, HBD 1, PSA 72.83, QED 0.71
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CS(=O)(=O)c3cccc4nsnc34)CC2)c1
InChIKey: XUCORNNAKHKOFK-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 430.56, ALogP 2.43, HBA 7, HBD 0, PSA 83.47, QED 0.63
Compound (SMILES): COc1ccc(-c2csc(-c3cccs3)n2)cc1OC
InChIKey: HUIMOYYPZDEASW-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 303.41, ALogP 4.56, HBA 5, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COC(=O)Cn1c2ccc(F)cc2c2nc(C)sc21
InChIKey: KJGHSQXWZQISEQ-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 278.31, ALogP 2.87, HBA 5, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): Cl.Cn1nnnc1SCCNCc1ccccc1OCc1ccc(Cl)cc1
InChIKey: POKJDDYTFNFMHX-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 389.91, ALogP 3.32, HBA 7, HBD 1, PSA 64.86, QED 0.45
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccnc1
InChIKey: KDIAEHHBYNODDR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1367.91 nM (pChEMBL 5.860000133514404)
Descriptors: MW 299.72, ALogP 2.26, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccc(O)cc3c2=O)cc1OC
InChIKey: CNZVMARQUKOFNF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.49, ALogP 3.14, HBA 10, HBD 2, PSA 128.71, QED 0.31
Compound (SMILES): COCCN=C(S)N1CCN(S(C)(=O)=O)CC1
InChIKey: XSJPQVLZIBJZLV-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 281.4, ALogP -0.5, HBA 4, HBD 1, PSA 62.21, QED 0.33
Compound (SMILES): CCCc1cc(C(=O)NC2CCCCC2)no1
InChIKey: UWYFUCDLJDTNBA-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 236.31, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): COCCCNc1nc(N)c([N+](=O)[O-])c(Nc2cc(OC)ccc2OC)n1
InChIKey: OCXJYEOULAELNY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.39, ALogP 2.18, HBA 10, HBD 3, PSA 146.69, QED 0.32
Compound (SMILES): CN(C(=O)c1cnc2n(c1=O)CCS2)C1CCCCC1
InChIKey: RAUUZDGEXYMMCM-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 293.39, ALogP 1.75, HBA 5, HBD 0, PSA 55.2, QED 0.78
Compound (SMILES): C=CCn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: HOAFKCJEEQOECV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.31, ALogP 1.52, HBA 6, HBD 1, PSA 52.19, QED 0.56
Compound (SMILES): CCN=c1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O
InChIKey: QMPHFJISGJQSPF-XBXARRHUSA-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 427.13, ALogP 5.28, HBA 3, HBD 1, PSA 49.66, QED 0.53
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\Nc3ccc(O)cc3)c3ccccc3C2=O)cc1
InChIKey: ZYRVXLMXMPQAQU-HMAPJEAMSA-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 400.43, ALogP 4.04, HBA 5, HBD 2, PSA 78.87, QED 0.38
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nnc(Cc2c(F)cccc2Cl)o1
InChIKey: NWDJQSVYLFYKEY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 471.96, ALogP 3.39, HBA 6, HBD 1, PSA 74.5, QED 0.48
Compound (SMILES): O=C(O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: LAFAILDKFOBJFF-DHZHZOJOSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.36, ALogP 1.78, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CC(C(=O)NC1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: KBXYGTSJFRYESQ-ZSOIEALJSA-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 444.99, ALogP 2.23, HBA 6, HBD 1, PSA 83.55, QED 0.57
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2nc3nc(C)cc(C)n3n2)c1
InChIKey: YYVXFMGCRHAIDJ-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 452.5, ALogP 2.8, HBA 8, HBD 2, PSA 127.58, QED 0.46
Compound (SMILES): COc1ccc(CN(C)C(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)c(OC)c1OC
InChIKey: WQSKZUZWWWMTPW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.54, ALogP 5.51, HBA 5, HBD 0, PSA 60.89, QED 0.37
Compound (SMILES): CC(NC(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccccc1
InChIKey: VSUXASRKEBZRSL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.46, ALogP 1.68, HBA 6, HBD 2, PSA 110.41, QED 0.62
Compound (SMILES): Cl.O=C(O)c1ccc(CNCc2c(Cl)cccc2Cl)cc1
InChIKey: KBGONRVNOVBXGD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.18, ALogP 3.98, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIKey: DZMAYBRPHAAHBD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.38, ALogP 2.74, HBA 5, HBD 0, PSA 89.75, QED 0.63
Compound (SMILES): CCN(Cc1cc(Cl)cc(C)c1O)Cc1c(O)ccc2ccccc12
InChIKey: UDLFVFDPORVSLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.87, ALogP 5.23, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1cccc(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1
InChIKey: NFDKQRXQICFNOG-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 321.38, ALogP 3.75, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCCc4ccccc4)c(=O)c32)c1
InChIKey: FMNRAVQNVLTNAB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 478.6, ALogP 4.77, HBA 5, HBD 1, PSA 68.92, QED 0.33
Compound (SMILES): COc1ccccc1-n1c(O)cc(=O)nc1SCC(=O)Nc1ccccc1C
InChIKey: AIASZLVBSBJFLK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.46, ALogP 2.99, HBA 7, HBD 2, PSA 93.45, QED 0.49
Compound (SMILES): Cn1cc(CN2CCCC(CNC(=O)c3ccc4c(c3)OCO4)C2)c2ccccc21
InChIKey: YCDIISYAWHWDIE-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 405.5, ALogP 3.55, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): N=C(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: OOBSMPJMRSRYTN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.76, ALogP 4.68, HBA 3, HBD 2, PSA 70.02, QED 0.42
Compound (SMILES): COC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F
InChIKey: VYRZXLDNMXYUCX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.36, ALogP 3.06, HBA 4, HBD 3, PSA 87.66, QED 0.71
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C4=NN(c5ccccc5)C(=O)C4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: KEGOUFLTYQEUOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 622.65, ALogP 4.84, HBA 7, HBD 2, PSA 106.58, QED 0.35
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)c1cc(C)c(C)cc1C
InChIKey: AZVGNKSERRKTNL-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 319.43, ALogP 3.29, HBA 6, HBD 1, PSA 68.01, QED 0.65
Compound (SMILES): CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: MDDXPMZHDQVZOG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.48, ALogP 3.73, HBA 4, HBD 1, PSA 65.79, QED 0.7
Compound (SMILES): CC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LKOQFMYSSPQCGP-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 334.78, ALogP 0.67, HBA 5, HBD 2, PSA 115.56, QED 0.77
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CC(=O)C(c4ccccc4)=C3N)cc2)cc1
InChIKey: HWLGVZQHRVRKSP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.51, ALogP 3.21, HBA 6, HBD 2, PSA 101.73, QED 0.62
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(-c3ccc(Cl)cc3)nn2c1O
InChIKey: SIYCLLWLCKZRMM-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 332.75, ALogP 2.17, HBA 7, HBD 1, PSA 89.61, QED 0.74
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)N1CCN(c2ncccn2)CC1
InChIKey: DZQJGXGOSZNNGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.42, ALogP 2.69, HBA 4, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): COC(=O)c1ccc(NC(=S)N2CCN(Cc3cccc(C)c3)CC2)cc1
InChIKey: HOKWBPYSJNNSSL-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 383.52, ALogP 3.3, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): O=C(NNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIKey: IDGDUPXDTCWIHO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.46, ALogP 1.94, HBA 4, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)CC(C(=O)O)c2cn(CCC#N)c3ccccc23)cc1
InChIKey: RXWXVZSTVVTZKV-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 360.41, ALogP 4.3, HBA 4, HBD 1, PSA 83.09, QED 0.64
Compound (SMILES): Cc1nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2s1
InChIKey: APCDGRKDFPMDGG-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 338.84, ALogP 4.06, HBA 4, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): COCCCNc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N
InChIKey: HWMGPZBIVIRASJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.82, ALogP 4.49, HBA 7, HBD 1, PSA 93.45, QED 0.54
Compound (SMILES): c1ccc2c(c1)CCN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)C2
InChIKey: XROPFIKLZVJTQQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 420.58, ALogP 3.97, HBA 6, HBD 0, PSA 41.49, QED 0.64
Compound (SMILES): O=C(CCCCCN1C(=O)CCC1=O)Nc1nc[nH]n1
InChIKey: OIHQWVRAZROKJO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.3, ALogP 0.45, HBA 5, HBD 2, PSA 108.05, QED 0.56
Compound (SMILES): CC1(C)C(=O)OC(c2cccc([N+](=O)[O-])c2)C2(CCCCC2)C1=O
InChIKey: IFLNELYLLBRQLV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.37, ALogP 3.74, HBA 5, HBD 0, PSA 86.51, QED 0.36
Compound (SMILES): O=C(Nc1ccon1)c1cccc(Cl)c1
InChIKey: YMDSPAORQHWBQI-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 222.63, ALogP 2.58, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O
InChIKey: ONQHWFJTDJGHAS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.26, ALogP 2.52, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIKey: ZQBGOXOXAGECKF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.52, ALogP 2.25, HBA 10, HBD 2, PSA 110.89, QED 0.56
Compound (SMILES): Cn1c(C(=O)NN)cc2cc(Oc3ccccc3)ccc21
InChIKey: MDZHKPKONJZXGK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.31, ALogP 2.57, HBA 4, HBD 2, PSA 69.28, QED 0.44