lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCSC1
InChIKey: WPKJOTVOEGUKOZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.39, ALogP 2.53, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COc1ccc(NCc2nc3ccccc3n2C)cc1
InChIKey: XTVNAPYDDICPMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 3.19, HBA 4, HBD 1, PSA 39.08, QED 0.79
Compound (SMILES): O=C(c1ccccc1Cl)n1nc(-c2ccco2)nc1NCc1cccs1
InChIKey: DSEOPKVSJBUYRZ-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 = 3162277.7 nM (pChEMBL 2.5)
Descriptors: MW 384.85, ALogP 4.55, HBA 7, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): N#Cc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: YUNBHGBXAWBHTE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.43, ALogP 2.91, HBA 6, HBD 1, PSA 74.07, QED 0.75
Compound (SMILES): Clc1ccc(/C=C/c2nc3ccccc3[nH]2)cc1
InChIKey: ULABQOWOSAMVJT-JXMROGBWSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.72, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Sc1nnc(-c2ccccc2)n1Cc1ccccc1
InChIKey: NXUULZDTTMJDAI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.36, ALogP 3.28, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CN(C)c1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: JQJKUDDIHIAQBX-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 342.42, ALogP 2.73, HBA 5, HBD 1, PSA 75.19, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc1
InChIKey: IGNFTROUOFNFEO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.38, ALogP 2.77, HBA 3, HBD 3, PSA 94.82, QED 0.67
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1
InChIKey: FLPRLABMALXGGV-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 401.3, ALogP 3.65, HBA 6, HBD 1, PSA 81.41, QED 0.68
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1cccc(O)c1
InChIKey: YXZBNHDVRXRUBE-PKNBQFBNSA-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 384.39, ALogP 3.99, HBA 6, HBD 1, PSA 73.58, QED 0.58
Compound (SMILES): CCCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: PMTOJOBSFYBPBL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 4.34, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)sc1C
InChIKey: RZCDKLUMNAKVFB-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 156.21, ALogP 2.06, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccco3)c(O)nc2c1
InChIKey: KTWAKNYJRSUAQP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.81, HBA 4, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2ncc(-c3ccccc3)c2n1
InChIKey: QXQOOPOXGXRRQD-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 332.41, ALogP 3.4, HBA 6, HBD 1, PSA 60.04, QED 0.55
Compound (SMILES): c1cn(C23CC4CC(CC(C4)C2)C3)cn1
InChIKey: PJWXDQVZZXNUQF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  3571.67 nM (pChEMBL 5.447000026702881)
Descriptors: MW 202.3, ALogP 2.81, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: ZDDRTFNTNAPYCT-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 374.46, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(N2CCN(C(C)=O)CC2)cc1
InChIKey: BEVFTGQVINVJRD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.42, ALogP 2.62, HBA 4, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: IFODFYIUJILHFE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.9, ALogP 3.99, HBA 6, HBD 0, PSA 68.04, QED 0.61
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)s1
InChIKey: KYZZHNDPODXTMJ-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 454.53, ALogP 2.83, HBA 10, HBD 2, PSA 122.9, QED 0.37
Compound (SMILES): O=S1(=O)C=C(SCc2cccc(Cl)c2)Nc2ccccc21
InChIKey: YABOHMUULLUAGT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.85, ALogP 4.27, HBA 4, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=C(O)C1(O)c2ccccc2-c2ccccc21
InChIKey: GXAMYUGOODKVRM-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 226.23, ALogP 1.99, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): CC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)CCC(=O)N(C)C
InChIKey: SMJVTXAOCGOCSF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.48, ALogP 3.51, HBA 2, HBD 1, PSA 56.41, QED 0.89
Compound (SMILES): O=C(O)C1Nc2c(cccc2S(=O)(=O)c2ccccc2)C2C=CCC12
InChIKey: UFZHQEXDMZQDGA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 355.42, ALogP 3.06, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc1O
InChIKey: ZISBQMGLRRXYKE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.45, ALogP 2.43, HBA 8, HBD 2, PSA 111.79, QED 0.8
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cnc2n(c1=O)CCS2
InChIKey: XQGRDKSNAUXVQD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.37, ALogP 1.92, HBA 6, HBD 1, PSA 73.22, QED 0.88
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C(CO)CO)C=C2C1=O
InChIKey: TZUXJURXSKCNOF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 498.54, ALogP 2.46, HBA 8, HBD 2, PSA 127.93, QED 0.42
Compound (SMILES): CCOC(=O)NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIKey: FFSBCQMRUNTXSG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 333.3, ALogP 0.42, HBA 7, HBD 2, PSA 119.49, QED 0.84
Compound (SMILES): CCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(F)c3)c2)CC1
InChIKey: QZGSRFNMMTZAAU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 605.1, ALogP 6.43, HBA 5, HBD 1, PSA 92.78, QED 0.27
Compound (SMILES): CC1=CC(C)C2(CO)COC(c3cccnc3)C1C2C
InChIKey: ZIVNUWICSJWDPM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 273.38, ALogP 2.98, HBA 3, HBD 1, PSA 42.35, QED 0.84
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1
InChIKey: LVNQULHSRBJLQC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.5, ALogP 3.12, HBA 6, HBD 1, PSA 105.4, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NCCN1CCN(C(=O)c2ccccc2OC)CC1
InChIKey: HFAJAHIWRDFSRK-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 397.48, ALogP 1.89, HBA 5, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCn2cncn2)cc1
InChIKey: AOOIHLJFOSMZBC-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.24, ALogP 1.66, HBA 6, HBD 0, PSA 83.08, QED 0.44
Compound (SMILES): N#Cc1c(SCC(N)=O)nsc1SCc1ccc(Cl)cc1
InChIKey: RFDZPPVMTUCUSZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.9, ALogP 3.54, HBA 6, HBD 1, PSA 79.77, QED 0.8
Compound (SMILES): Cc1ccccc1SC1CCN(Cc2nc(C3CC3)no2)CC1
InChIKey: NQGVYSHFDREDMS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.47, ALogP 4.01, HBA 5, HBD 0, PSA 42.16, QED 0.83
Compound (SMILES): O=C(Cc1ccccc1F)Nc1cccc2cccnc12
InChIKey: IUAZEPQNMNADIM-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 280.3, ALogP 3.56, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): COc1cc2[nH]c(=O)n(-c3ccc(C)cc3)c(=O)c2cc1OC
InChIKey: HEOCGFLTKDYEPD-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 312.33, ALogP 2, HBA 5, HBD 1, PSA 73.32, QED 0.8
Compound (SMILES): O=C(COC(=O)Cc1ccsc1)NCC1CCCCC1
InChIKey: WCASLBBJEHPKHI-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 295.4, ALogP 2.53, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Cc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIKey: KOYQXZFCQRYOCP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.51, ALogP 2.51, HBA 7, HBD 2, PSA 101.78, QED 0.45
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc(Cl)cc3)nc2n1
InChIKey: FXDOCGYZCSFGFD-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 258.71, ALogP 3.06, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1O)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIKey: PULHZKVMKBQRKQ-LGMDPLHJSA-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.36, ALogP 3.39, HBA 4, HBD 3, PSA 91.57, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)c2cnccn2)cc1
InChIKey: YAABJMRUUQSQBM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.27, ALogP 2.29, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): COc1cccc(/C=C/C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: IAZMQSDVWBWJIJ-JXMROGBWSA-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 346.41, ALogP 1.67, HBA 4, HBD 2, PSA 98.49, QED 0.78
Compound (SMILES): COc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1Br
InChIKey: PMBIZNGETYOLED-VMPITWQZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.22, ALogP 4.88, HBA 3, HBD 1, PSA 42.35, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1
InChIKey: JVRQRZIIBMHFBH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.57, ALogP 5.57, HBA 8, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): CN(C(=O)Cn1cc(C#N)c2ccccc21)c1ccccc1
InChIKey: OUQYKMVFZGSPJR-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 289.34, ALogP 3.18, HBA 3, HBD 0, PSA 49.03, QED 0.74
Compound (SMILES): O=C(C1CCC1)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIKey: AYFHIGCSPKBWMM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.58, ALogP 3.28, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): Cc1nn(C(=O)c2ccco2)c(C)c1Br
InChIKey: ZRSBKCHWRILEAV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.1, ALogP 2.54, HBA 4, HBD 0, PSA 48.03, QED 0.8
Compound (SMILES): CC1CCCC(C)N1C(=O)COC(=O)c1cc(Br)ccc1Cl
InChIKey: BQYPIJZAVKQBTF-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 388.69, ALogP 4.05, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): Cc1snc(SCC(=O)NN=C(N)COc2ccc(F)cc2)c1C#N
InChIKey: QYFISCUAQLUJAA-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 379.44, ALogP 2.02, HBA 7, HBD 2, PSA 113.39, QED 0.33
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)Nc1nc2ccccc2s1
InChIKey: JBTOYBYOWRSEKP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.97, ALogP 4.25, HBA 8, HBD 3, PSA 134.69, QED 0.31
Compound (SMILES): CC(C)(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3)c2n1
InChIKey: PITQDHHHZHJSFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.53, ALogP 3.12, HBA 8, HBD 0, PSA 93.18, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCCSc2ccc(Br)cc2)cc1
InChIKey: XFAYRWXDIZIGAQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.39, ALogP 3.22, HBA 4, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CC1CN(c2ccccc2)C(=O)CS1
InChIKey: UYZQGWBTKHNUCL-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 207.3, ALogP 2.15, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): COc1ccc(C(=O)c2cn(Cc3ccc(F)cc3)c3ccc(C)cc3c2=O)cc1
InChIKey: WBOYQZWSXFFNKO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.44, ALogP 4.74, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c(F)c1
InChIKey: GHADMUTVSXEYDA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.39, ALogP 2.9, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): N=C(Cc1ccc(Cl)cc1Cl)NOC(=O)Cc1ccccc1
InChIKey: USGAGBVIDLUVQG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.21, ALogP 3.8, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: YHYZFPQZVPTZDN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.29, ALogP 2.75, HBA 7, HBD 1, PSA 111.16, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(Br)c2nsnc12)N1CCOCC1
InChIKey: OGEBDBPRSXCLNF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64575 nM (pChEMBL 4.190000057220459)
Descriptors: MW 364.25, ALogP 1.47, HBA 6, HBD 0, PSA 72.39, QED 0.81
Compound (SMILES): Cc1cc(Nc2ccccc2)n(-c2ccc(Br)cc2)n1
InChIKey: SZLWGBFNRNZZGW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.21, ALogP 4.69, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): c1cnc2nc(CSc3nc[nH]n3)cn2c1
InChIKey: AGLKTHYCOIGKIO-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 232.27, ALogP 1.14, HBA 6, HBD 1, PSA 71.76, QED 0.69
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1ccccc1C
InChIKey: BFLLLYXFKCPRNG-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 451.48, ALogP 4.21, HBA 6, HBD 3, PSA 118.9, QED 0.45
Compound (SMILES): CCN1C(=O)C(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)N(CC)C1=O
InChIKey: DZZGDINALYXFNO-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 448.57, ALogP 2.98, HBA 4, HBD 0, PSA 64.17, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc2nc(C3CC3)n(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: FRFHHSOGFHNAQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.84, ALogP 3.93, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])CC1
InChIKey: RDBCVZFHNOTQII-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 1.79, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): CCCCOC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: ZTXQVKJUOIFKBH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.38, ALogP 4.64, HBA 4, HBD 1, PSA 68.54, QED 0.53
Compound (SMILES): COCCNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl
InChIKey: CKHCATWZVSMGQT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.88, ALogP 3.28, HBA 7, HBD 1, PSA 77.75, QED 0.67
Compound (SMILES): CC(C)/C=C1\CCCCC1N(C)C(=O)NC(C)C
InChIKey: JOHPYQQZBNTPHM-JLHYYAGUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.4, ALogP 3.56, HBA 1, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1C
InChIKey: DKHZLXXIONJXQG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.35, ALogP 2.49, HBA 5, HBD 0, PSA 72.91, QED 0.62
Compound (SMILES): CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN(C)Cc1ccccc1
InChIKey: ZWUMMSXTXIMIJE-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 420.51, ALogP 3.99, HBA 5, HBD 0, PSA 62.99, QED 0.54
Compound (SMILES): CCc1nc(SCC(=O)NNC(=O)C2CCCCC2)c2ccccc2n1
InChIKey: GKWDCDIUUPYSEC-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 372.49, ALogP 3.01, HBA 5, HBD 2, PSA 83.98, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2CO)CC1
InChIKey: UNWAGXXLLQGMDU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.47, ALogP 3.06, HBA 5, HBD 3, PSA 107.97, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIKey: VKEGBGHZLZJTMI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.57, ALogP 3.01, HBA 5, HBD 2, PSA 112.65, QED 0.7
Compound (SMILES): COc1cc(N=C(S)N2CCCCC2C)c(OC)cc1Cl
InChIKey: RIQNQQSKMYSPHS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.87, ALogP 4.15, HBA 3, HBD 1, PSA 34.06, QED 0.51
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: WNEZVJYKDVQQQN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.63, ALogP 3.45, HBA 6, HBD 0, PSA 86.96, QED 0.5
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)NC(=S)N1CCc2ccccc21
InChIKey: MUGYDDVBSUJQOX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.74, ALogP 3.95, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C4(c5cccnc5)CC3(C4)[C@H]2c2ccccc2)cc1
InChIKey: VOOOYBCZHYEAAU-JXWYJPGRSA-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 546.04, ALogP 7.84, HBA 3, HBD 0, PSA 29.02, QED 0.24
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(CC(=O)NCC3CCCO3)cc2)c(=O)c2ccccc21
InChIKey: PKLJIQBOLSFXCP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.59, ALogP 2.94, HBA 7, HBD 2, PSA 111.43, QED 0.37
Compound (SMILES): COc1ccc(CN=O)c(C(=O)CCNC(C)=O)c1
InChIKey: WLVZUUWIKSBNKY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.28, ALogP 1.67, HBA 5, HBD 1, PSA 84.83, QED 0.6
Compound (SMILES): Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: FTKCJWKPAZRHTL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 221.26, ALogP 2.88, HBA 3, HBD 1, PSA 51.8, QED 0.64
Compound (SMILES): O=C1NC(c2ccccc2)=C(c2ccc3ccccc3n2)C(c2ccncc2)N1
InChIKey: BYVRVRCADFEDKD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.44, ALogP 4.55, HBA 3, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): CC(C)OC(=O)C(C)Nc1nnc(S)nc1O
InChIKey: JFNNXTZEHRQZCT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.3, ALogP 0.62, HBA 8, HBD 3, PSA 97.23, QED 0.54
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIKey: MOIOSXGCTISSAW-WJDWOHSUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  25930 nM (pChEMBL 4.585999965667725)
Descriptors: MW 404.54, ALogP 3.4, HBA 5, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): C=CCn1c(C)cc(-c2csc(NC(=O)C3=COCCO3)n2)c1C
InChIKey: NJEGMISHHMRGBA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 345.42, ALogP 3.24, HBA 6, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCC2(CC1)OCCO2
InChIKey: PWLKOZBILFQWHL-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 375.43, ALogP 3.28, HBA 5, HBD 0, PSA 64.55, QED 0.69
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: LXFQBIXTMBFIDN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.5, ALogP 3.98, HBA 7, HBD 0, PSA 75.35, QED 0.38
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CC(C)C)cc2)cc1
InChIKey: NZWOAQFEJQOJST-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.57, ALogP 3.75, HBA 5, HBD 3, PSA 96.53, QED 0.55
Compound (SMILES): CN(/C=C1/C(=O)CNC1=O)CCO
InChIKey: WZFCSEVBBUMSFX-WAYWQWQTSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 184.19, ALogP -1.51, HBA 4, HBD 2, PSA 69.64, QED 0.41
Compound (SMILES): COc1ccc2c(O)c(C(=O)NCCc3ccc(OC)c(OC)c3)cnc2c1
InChIKey: MCYRLOPNUHGAPO-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 382.42, ALogP 2.94, HBA 6, HBD 2, PSA 89.91, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: MPSIHTHUEGTEIM-RDGATRHJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.54, ALogP 5.16, HBA 4, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(C3CCCN(C(S)=Nc4cccc(C)c4C)C3)nc2c1
InChIKey: FYQPQJRIFFTINR-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 378.55, ALogP 5.29, HBA 2, HBD 2, PSA 44.28, QED 0.36
Compound (SMILES): Cc1c(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)C2c2cccnc2)c(=O)n(-c2ccccc2)n1C
InChIKey: VLPXJWDEOYIMLQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 545.39, ALogP 4.42, HBA 7, HBD 1, PSA 97.43, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)cc2)c1
InChIKey: KZTGZWIYHOCTEC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.52, ALogP 3.95, HBA 8, HBD 1, PSA 102.66, QED 0.44
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccccc1
InChIKey: RTXNTIWMRSBTST-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.52, ALogP 4.11, HBA 8, HBD 0, PSA 98.69, QED 0.37