lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(NCCCn2ccnc2)o1
InChIKey: AOZRCLXWQUJOQL-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 323.36, ALogP 2.92, HBA 7, HBD 1, PSA 88.9, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1Nc1cccc(F)c1
InChIKey: JZWDFQWVUZLORQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.35, ALogP 3.26, HBA 6, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): CCCCNC(=O)Nc1ccc(Br)cn1
InChIKey: CLTIJSUOFLIDRW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.15, ALogP 2.77, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): CS(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
InChIKey: NEKUFCDAKBXJIL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.32, ALogP 0.55, HBA 8, HBD 1, PSA 104.28, QED 0.83
Compound (SMILES): O=C(NC1CCCC1)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: OGSZZMZPYGZWTJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.38, ALogP 3.47, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)sc2c1CCCC2
InChIKey: FUGKYNGSNZCCCZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.61, ALogP 5.18, HBA 8, HBD 2, PSA 103.83, QED 0.36
Compound (SMILES): CCc1ccc(N(CC)c2[nH]cnc3ncnc2-3)cc1
InChIKey: ORQLFPFMAQXHPJ-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 267.34, ALogP 3.02, HBA 4, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): COc1ccc(CNc2ccccc2)cc1Br
InChIKey: LMHDPRSBFASNRF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.18, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CSc1nc(C)c2c(n1)N(c1ccc(C(C)C)cc1)CC2
InChIKey: GGLCBRRMZVZEAX-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 299.44, ALogP 4.32, HBA 4, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1
InChIKey: HPYPIXCFGFNLML-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.44, ALogP 3.81, HBA 5, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): N=c1c2c3c(sc2ncn1Cc1ccccc1)CCCC3
InChIKey: UNCDPLBGPGBOAD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.41, ALogP 3.5, HBA 4, HBD 1, PSA 41.67, QED 0.77
Compound (SMILES): CC(C(=O)N(C1CC1)C1(C(=O)Nc2ccccc2)CCCC1)N1C(=O)c2ccccc2C1=O
InChIKey: ZZVASJSHDOGXPS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.52, ALogP 3.61, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)cc1
InChIKey: MYXAGJXPCQEXRK-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 392.46, ALogP 1.83, HBA 6, HBD 0, PSA 67.67, QED 0.68
Compound (SMILES): CCOCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: HLWZONXLWITICO-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 418.88, ALogP 3.08, HBA 5, HBD 2, PSA 85.89, QED 0.61
Compound (SMILES): Cc1cc(N)n(-c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])n1.O=C(O)C(F)(F)F
InChIKey: TYSLGKYAGZXJCM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.3, ALogP 0.32, HBA 7, HBD 2, PSA 147.14, QED 0.62
Compound (SMILES): O=C(NCc1nnc(SCc2ccccc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZLKIFCHLKNFUTK-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 458.63, ALogP 5.39, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1C
InChIKey: FAIUDEHLGZVTSJ-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 440.53, ALogP 4.27, HBA 8, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: AWSNRPJXIBQWLX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.93, ALogP 2.93, HBA 5, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): COc1ccc2nc(-c3ccc(C)cc3)cc(O)c2c1
InChIKey: BMPKXTZZOAXSOH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)s1
InChIKey: RHKSTTQPBVJHTC-KPKJPENVSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 448.96, ALogP 4.21, HBA 6, HBD 2, PSA 101.05, QED 0.53
Compound (SMILES): CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2sc(C)c(C)c2C#N)cc1
InChIKey: IMBRLRMSQNZIOK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.5, ALogP 3.15, HBA 9, HBD 1, PSA 113.56, QED 0.49
Compound (SMILES): CCn1c(=O)c2ccccc2n(Cc2cccc(C)c2)c1=O
InChIKey: HMCPIVACNSMFPY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 294.35, ALogP 2.54, HBA 4, HBD 0, PSA 44, QED 0.74
Compound (SMILES): O=C1CSC(c2cccc(F)c2)N1c1ccccc1F
InChIKey: OVDFUCKVYRKUSA-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 291.32, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): COc1ccc(-c2nc3nc(C)c(Cc4ccccc4)c(O)n3n2)cc1
InChIKey: JWPGOLXNIUPLRN-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 3.4, HBA 6, HBD 1, PSA 72.54, QED 0.61
Compound (SMILES): CC(C)N(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)Cc1ccccc1
InChIKey: KFNSQFUWNZJPHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.62, ALogP 2.43, HBA 6, HBD 1, PSA 91.72, QED 0.5
Compound (SMILES): CCC1Sc2ccccc2N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O
InChIKey: DHFJBQHJPFIMJK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.46, ALogP 2.95, HBA 5, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): CN(CC(=O)NC(=O)NCc1ccco1)Cc1nc(O)c2ccccc2n1
InChIKey: DEGLUDWTWSSIOS-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 369.38, ALogP 1.39, HBA 7, HBD 3, PSA 120.59, QED 0.6
Compound (SMILES): O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCOCC1
InChIKey: UQOAQGKVDZRHEI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.34, ALogP 1.55, HBA 5, HBD 0, PSA 80.06, QED 0.79
Compound (SMILES): Cc1ccc(C)c(OCc2nnc(NC(=O)c3ccc4c(c3)OCO4)s2)c1
InChIKey: SGTXNUBIRNWJOG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.43, ALogP 3.71, HBA 7, HBD 1, PSA 82.57, QED 0.72
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1ccccc1Cl
InChIKey: PSVMJGYZQLPLNM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(NNC(=O)c1cnccn1)c1ccc(Cl)c(Cl)c1
InChIKey: LBNWKRQMRPSNBM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.13, ALogP 1.86, HBA 4, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): O=C(NS(=O)(=O)Oc1ccc(F)c(Cl)c1)OC[C@@H]1CCCN2CCCCC12
InChIKey: IHWQESJFYWKXOQ-HKALDPMFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.89, ALogP 3.09, HBA 6, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): CCOc1cc(C=O)ccc1OCc1cc(=O)n2cc(C)ccc2n1
InChIKey: QXOVATPYISGVMI-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 338.36, ALogP 2.79, HBA 6, HBD 0, PSA 69.9, QED 0.65
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cncc(Br)c1
InChIKey: JJKCBRXJDPHTQQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.26, ALogP 2.33, HBA 5, HBD 1, PSA 80.76, QED 0.8
Compound (SMILES): COc1ccc(NCc2cc3cc(OC)ccc3nc2O)cc1
InChIKey: MLNPHRCUBXIGFA-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 310.35, ALogP 3.57, HBA 5, HBD 2, PSA 63.61, QED 0.75
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1
InChIKey: QOJUHPLKZASWIX-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 282.37, ALogP 3.3, HBA 3, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccc(F)cc3)nc2N1
InChIKey: SIORLYYNLXLQTL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 421.84, ALogP 2.8, HBA 6, HBD 2, PSA 105.98, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NC3CCS(=O)(=O)C3)CC2)cc1
InChIKey: ZLLQULUHWSZZSZ-MYJWUSKBSA-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 471.6, ALogP 0.2, HBA 6, HBD 2, PSA 129.72, QED 0.61
Compound (SMILES): Cc1nnc(Nc2ccccc2)n(N)c1=O
InChIKey: KQCIEKNGPGUFCQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 217.23, ALogP 0.4, HBA 6, HBD 2, PSA 85.83, QED 0.71
Compound (SMILES): Cc1cc(NCCCN(C)C)n2nc(-c3cccs3)cc2n1
InChIKey: QRSJZUGPUITFRC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.45, ALogP 3.13, HBA 6, HBD 1, PSA 45.46, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2ccccc2)cc1
InChIKey: ZGQBTLULUDGFNF-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 308.38, ALogP 3.21, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): Cc1ncoc1C(=O)N1CCc2c([nH]c3ccccc23)C1C1CCCCC1
InChIKey: KEOFZGDFUBXCOB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.46, ALogP 4.78, HBA 3, HBD 1, PSA 62.13, QED 0.71
Compound (SMILES): Cc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1
InChIKey: NUKHSIDVEMUYCP-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 379.26, ALogP 4.86, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): NC(=NOC(=O)CCCOc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: UPQGHVSTBVSHIA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.34, ALogP 2.62, HBA 6, HBD 1, PSA 117.05, QED 0.2
Compound (SMILES): Cc1cc(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)cc(C)c1O
InChIKey: XPMITFNIDVOPAI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.55, ALogP 2.96, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): CN(C)CCOC(C1CCCCC1)C1CCCCC1.Cl
InChIKey: IBQPCUMHTBCPKE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.46, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(C3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)c1
InChIKey: BYKBNSVCPGZRGU-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 399.88, ALogP 2.8, HBA 5, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): CCC(Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1C)C(=O)N(CC)CC
InChIKey: SMKCUYJCUQSXOD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.01, ALogP 4.36, HBA 7, HBD 1, PSA 89.93, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2cccs2)C1=O
InChIKey: MGAMGEQQLURTQG-LFIBNONCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.42, ALogP 3.93, HBA 5, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1C
InChIKey: GIFIZUQPCYWXLZ-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 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.53, ALogP 5.13, HBA 6, HBD 1, PSA 97.01, QED 0.4
Compound (SMILES): CCn1c(SCC(=O)c2cccs2)nnc1-c1ccco1
InChIKey: UVIRHXQHFGBHNA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.41, ALogP 3.59, HBA 7, HBD 0, PSA 60.92, QED 0.51
Compound (SMILES): O=C1C2ON(c3ccccc3)C(c3ccncc3)C2C(=O)N1c1ccccc1
InChIKey: CYMUQKWPHCOSDQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.4, ALogP 3.13, HBA 5, HBD 0, PSA 62.74, QED 0.66
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1nc2nccc(C)n2n1
InChIKey: XXIXPZCADRAOER-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.33, ALogP 1.86, HBA 7, HBD 1, PSA 98.48, QED 0.74
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(=O)O)nc2ccccc2c1=O
InChIKey: MYFSXFXHHCNNSH-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 4464 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.53, ALogP 4.21, HBA 7, HBD 2, PSA 110.52, QED 0.29
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C
InChIKey: DXFNIAIVHWPBFU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 470.58, ALogP 4.23, HBA 10, HBD 1, PSA 111.89, QED 0.32
Compound (SMILES): S=C(NCCc1ccc(Cl)cc1)NCc1ccco1
InChIKey: ZADNRGROKGFPQG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.81, ALogP 3.14, HBA 2, HBD 2, PSA 37.2, QED 0.83
Compound (SMILES): c1ccc(CCNc2nc3ccccc3s2)cc1
InChIKey: ZONFDQCCZSBEFC-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 254.36, ALogP 3.95, HBA 3, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(C)CC2)cc1
InChIKey: GTCLTPXHMIWRCO-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.39, ALogP 2.13, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCN1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: JLTXVLMENAZLNM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.44, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCN(c5ccccc5)CC43)C2=O)cc1
InChIKey: FUTJVEUEUOHYOG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.54, ALogP 3.52, HBA 5, HBD 1, PSA 72.96, QED 0.59
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccsc1
InChIKey: BIJRCIXNGOXHDC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.38, ALogP 3.2, HBA 5, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccco1
InChIKey: LPJOKBQUPJGNRH-KRWDZBQOSA-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 395.46, ALogP 2.89, HBA 5, HBD 2, PSA 92.4, QED 0.67
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1
InChIKey: MDKWOJOPMISKKF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 372.38, ALogP 4.78, HBA 5, HBD 1, PSA 73.59, QED 0.56
Compound (SMILES): CCCCCn1ccc(=O)c2c(C(F)(F)F)nccc21
InChIKey: AJRRZTBRPDJHLJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.28, ALogP 3.61, HBA 3, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Cl)c1cncc(Br)c1
InChIKey: IVNKHSSWGPPTSN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.66, ALogP 3.62, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): CCC1CCCCN1C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
InChIKey: DDTHTFXYIIJOLC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.54, ALogP 3.5, HBA 4, HBD 0, PSA 59.08, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1OC
InChIKey: ZBLKPNYMTKPSHR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.47, ALogP 4.06, HBA 7, HBD 1, PSA 84.78, QED 0.69
Compound (SMILES): Cc1cc2c(c(=O)n1CCc1ccccc1)C(c1ccco1)C(C#N)=C(N)O2
InChIKey: IKTPBLSSPFKYPB-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 373.41, ALogP 3.21, HBA 6, HBD 1, PSA 94.18, QED 0.76
Compound (SMILES): CC(=O)N1N=C(c2ccccc2O)OC1(C)CC(=O)Nc1ccccc1
InChIKey: GRXLCSNHHPZVSK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 2.68, HBA 5, HBD 2, PSA 91.23, QED 0.88
Compound (SMILES): Cc1cc(-c2nnc(S)n2Cc2ccco2)nn1C
InChIKey: SLYVNYDVFIWUPA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.34, ALogP 1.92, HBA 7, HBD 1, PSA 61.67, QED 0.74
Compound (SMILES): Cc1cccc(N(C)c2cc(C)nc3ncnn23)c1
InChIKey: ULUXBLWNVJTVPR-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 253.31, ALogP 2.51, HBA 5, HBD 0, PSA 46.32, QED 0.7
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(-c2cccs2)o1
InChIKey: VMFDELDXEKTVMY-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 383.84, ALogP 2.86, HBA 7, HBD 1, PSA 102.16, QED 0.73
Compound (SMILES): O=C(NCCc1ccccc1)c1cnn2c(C(F)F)cc(C3CC3)nc12
InChIKey: LUSANYAGICKOIC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.38, ALogP 3.52, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): CCc1ccc(NC(=O)C(S)=NC2CCCCC2)cc1
InChIKey: CAGPYNHFGUOVCO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.43, ALogP 3.85, HBA 2, HBD 2, PSA 41.46, QED 0.49
Compound (SMILES): Cc1ccc2nc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)sc2c1
InChIKey: UETTYXPGSJFIKN-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 355.42, ALogP 2.49, HBA 5, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c1
InChIKey: JENOSXIALYWHGV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.42, ALogP 4.26, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1
InChIKey: HOGRCZWRUZHKJR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.48, ALogP 3.58, HBA 6, HBD 0, PSA 86.95, QED 0.67
Compound (SMILES): COc1cccc2cc(C(N)=O)oc12
InChIKey: KHBMTZMEBSICRI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 191.19, ALogP 1.54, HBA 3, HBD 1, PSA 65.46, QED 0.78
Compound (SMILES): O=C(CSc1nc[nH]n1)N1c2ccccc2Sc2ccccc21
InChIKey: ZYUVYTKCXIOVEZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.43, ALogP 3.73, HBA 5, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): CCC(=O)Nc1cccc(-c2nc3ccc(C)cc3o2)c1
InChIKey: MRSYUXNMQFDKGB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.33, ALogP 4.15, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(CC(=O)Nc2nnc(C)s2)C1=O
InChIKey: GAOKEHFOLXVWKZ-GHXNOFRVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.51, ALogP 2.7, HBA 8, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): CC(=O)C(C)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: ZTZBNGNNBAGJFR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.76, ALogP 4.7, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CC(=O)Oc1ccc(OC(C)=O)c(SCCCCCCl)c1
InChIKey: NTKFRGKTYIYURF-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 330.83, ALogP 4.04, HBA 5, HBD 0, PSA 52.6, QED 0.24
Compound (SMILES): O=C(Nc1nnc(Cc2c[nH]c3ccccc23)s1)c1ccc(Cl)cc1Cl
InChIKey: DASWGSQDVRHWJN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.29, ALogP 5.17, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/NN2CCCCC2)C1=O
InChIKey: IERGMQJAHTURPG-KTKRTIGZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.31, ALogP 0.13, HBA 5, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)N2CCC3(CC2)OCCO3)c1C
InChIKey: WSWQEXDWMKGTSZ-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 306.36, ALogP 1.81, HBA 4, HBD 1, PSA 71.63, QED 0.85
Compound (SMILES): Fc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
InChIKey: OYFMPLLDEYKVOB-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 344.35, ALogP 4.43, HBA 5, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCc3ccccc32)c(C)o1
InChIKey: IZSQPZCMCRVQBU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.5, ALogP 3.46, HBA 5, HBD 0, PSA 80.48, QED 0.64
Compound (SMILES): Cc1cccc(-n2cnc3cc(C(=O)N4CCc5ccccc54)ccc32)c1
InChIKey: OIPVVLYOWNHGHE-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 353.43, ALogP 4.54, HBA 3, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)C(=O)C2CCCN(Cc3ccc(OC)c(OC)c3)C2)cc1OC.O=C(O)C(=O)O
InChIKey: MIMYKLUYGQTNJZ-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 456.58, ALogP 3.63, HBA 6, HBD 0, PSA 60.47, QED 0.54
Compound (SMILES): O=S1(=O)CC(O)C(NCCO)C1
InChIKey: NAEPTSKEUROVQX-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 195.24, ALogP -2.27, HBA 5, HBD 3, PSA 86.63, QED 0.47
Compound (SMILES): CCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC
InChIKey: TZYGIVNMZZGHAH-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 312.78, ALogP 2.33, HBA 7, HBD 0, PSA 69.9, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1
InChIKey: ALXPYDHLXBGYHF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.45, ALogP 2.76, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: XRZCOTUFNZMUBY-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 399.45, ALogP 4.58, HBA 5, HBD 1, PSA 67.6, QED 0.54