lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C)sc2n1
InChIKey: NGCHLMIZZPPMQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 2.92, HBA 6, HBD 2, PSA 97.97, QED 0.71
Compound (SMILES): O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1F)Nc1nnc(C(F)(F)F)s1
InChIKey: CFYAWGCJBOSPKX-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 492.5, ALogP 4.23, HBA 7, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)NC1=S
InChIKey: DMLZQEHFWJWLFS-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.41, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCn1nnc(NC(=O)CSc2ccc(Cl)cc2)n1
InChIKey: OPERWVXYONTTLD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.77, ALogP 2.08, HBA 6, HBD 1, PSA 72.7, QED 0.86
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1
InChIKey: VDDWVBXEAHFRLO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.41, ALogP 3.6, HBA 5, HBD 1, PSA 71.78, QED 0.69
Compound (SMILES): CCCCCCCNC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: OUUJBRWYDJDOHO-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 347.46, ALogP 3.9, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): Cc1ccccc1N=C(S)NC(NC(=O)COc1ccccc1)C(Cl)(Cl)Cl
InChIKey: QPHUEWDOXCDLIT-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 446.79, ALogP 4.39, HBA 3, HBD 3, PSA 62.72, QED 0.2
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: SZKXFLCVDXGWOQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.43, ALogP 3.32, HBA 5, HBD 2, PSA 87.51, QED 0.49
Compound (SMILES): CCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: GYKMEFCRUFUXED-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 497.65, ALogP 3.3, HBA 10, HBD 0, PSA 97.11, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)cc1
InChIKey: ZZXYDUGSSGIMAF-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.54, ALogP 3.6, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(C)c1
InChIKey: HREPGCYZUDQWFS-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 414.45, ALogP 3.96, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2ccccc2)c1
InChIKey: FBMJBYSQGCSTTJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.53, ALogP 4.97, HBA 5, HBD 2, PSA 73.91, QED 0.51
Compound (SMILES): CC(C)CN1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1
InChIKey: ZIAQAHHBOSOTPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.48, ALogP 3, HBA 3, HBD 0, PSA 28.48, QED 0.86
Compound (SMILES): COc1cc(OC)cc(-c2nc3cc(C)ccc3o2)c1
InChIKey: JRSSJVNHBFIMSU-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 269.3, ALogP 3.82, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): CN(C)c1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: JCUQWKSWKJIPKT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.31, ALogP 4.38, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S
InChIKey: NQDGVWCTXRHOPT-NAKBGQTNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.28, ALogP 3.25, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1
InChIKey: JNEWRCACYCRUNG-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 296.37, ALogP 2.62, HBA 4, HBD 1, PSA 72.11, QED 0.94
Compound (SMILES): COc1ccc(N2CCN(c3ccc(NC(=O)C4CCCCC4)cc3C#N)CC2)cc1
InChIKey: CXVYOXRNBIRROT-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 418.54, ALogP 4.41, HBA 5, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: IRVJESCRLBTULW-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 456.58, ALogP 4.55, HBA 8, HBD 1, PSA 79.96, QED 0.37
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1
InChIKey: ZTQXZKHEMCRFEP-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 23047 nM (pChEMBL 4.639999866485596)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1
InChIKey: UMMHFRCRBXOGPG-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 416.46, ALogP 3.75, HBA 9, HBD 0, PSA 92.91, QED 0.38
Compound (SMILES): NC(=NOC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1
InChIKey: XEJPUTVMAYCWFS-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 319.7, ALogP 2.73, HBA 5, HBD 1, PSA 107.82, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)-c1nnc(S)n1C(C)(C)C2
InChIKey: TXVQMZXATMFFDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.38, ALogP 2.54, HBA 6, HBD 1, PSA 49.17, QED 0.86
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12
InChIKey: UBTUVOWTBKXCEZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.37, ALogP 3.61, HBA 6, HBD 1, PSA 69.92, QED 0.73
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIKey: YHAVDXJFCAOEPJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.2, ALogP 2.47, HBA 5, HBD 1, PSA 102.81, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)N1CCCC(c2nc(-c3ccc(C(C)C)cc3)no2)C1
InChIKey: OXYAMOHMZYVUQJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.51, ALogP 5.58, HBA 4, HBD 1, PSA 71.26, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc1OC
InChIKey: FAOKGBNOHROHDV-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.28, ALogP 5.03, HBA 7, HBD 1, PSA 99.62, QED 0.42
Compound (SMILES): COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3[C@H]3C=CC[C@H]32)cc1
InChIKey: WZTTWNGEAPTPCC-PPJWLVRDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.58, ALogP 5.41, HBA 5, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): Clc1cc2c(c(CSc3nc4ccccc4n4cccc34)c1)OCOC2
InChIKey: GFEARZNFPWFVSH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.87, ALogP 5.3, HBA 5, HBD 0, PSA 35.76, QED 0.45
Compound (SMILES): CN1C(=O)C(=Cc2[nH]c3ccccc3c2CCN=C(S)NC2CC2)C(=O)N(C)C1=O
InChIKey: KAOMWIDMUPJQOK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.51, ALogP 2.18, HBA 4, HBD 3, PSA 97.87, QED 0.22
Compound (SMILES): CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: VEHORCUNEBEXNN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.3, ALogP 3.05, HBA 7, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): CCSc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIKey: IKQSHPBBDRKGFC-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 332.38, ALogP 3.97, HBA 5, HBD 1, PSA 81.47, QED 0.49
Compound (SMILES): O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1
InChIKey: NDLKOZVRJISFAO-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 404.49, ALogP 4.67, HBA 6, HBD 2, PSA 75.35, QED 0.27
Compound (SMILES): CCN(CC)CCOc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCC3
InChIKey: HAWDMZQCZLHMNL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.38, ALogP 4.04, HBA 6, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)c(C)c1
InChIKey: FELLCHJNIJXOJI-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 401.54, ALogP 4.26, HBA 9, HBD 1, PSA 72.18, QED 0.5
Compound (SMILES): CS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: VJLXCXYDRATFPQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.52, ALogP 4.68, HBA 6, HBD 1, PSA 73.05, QED 0.55
Compound (SMILES): Cc1sc2ncnc(NCC3COc4ccccc4O3)c2c1C
InChIKey: WXGIXNLIJQWFLG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 3.56, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c1
InChIKey: CLJCLMSXOJHAFL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.58, ALogP 4.53, HBA 9, HBD 1, PSA 81.93, QED 0.3
Compound (SMILES): C=CCNC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: ZSIXUEIWVDVPSR-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 380.45, ALogP 1.41, HBA 7, HBD 2, PSA 98.3, QED 0.63
Compound (SMILES): CCN(CC)Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc12
InChIKey: BZAPTYGRFBHIIO-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.44, ALogP 3.89, HBA 6, HBD 1, PSA 71.5, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIKey: WTUOQXPSEFTEEC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  62200 nM (pChEMBL 4.205999851226807)
Descriptors: MW 458.54, ALogP 1.76, HBA 6, HBD 0, PSA 93.22, QED 0.63
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)NCc1ccco1
InChIKey: VQJVQZOWXREMCW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.49, ALogP 4.7, HBA 5, HBD 2, PSA 89.8, QED 0.41
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1
InChIKey: CPOKSEIDPCAKDX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.32, ALogP 4.55, HBA 6, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): C=CCOc1ccc(/C=C2\SC(Nc3cccnc3)=NC2=O)cc1
InChIKey: ACUYNBKYLPUVPS-WJDWOHSUSA-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 337.4, ALogP 3.73, HBA 5, HBD 1, PSA 63.58, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)cc1
InChIKey: HRZIKHFUKPSGLA-HMMYKYKNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.56, ALogP 2.4, HBA 8, HBD 0, PSA 98.78, QED 0.55
Compound (SMILES): NC(S)=NN=C(S)Nc1ccccc1
InChIKey: FIHOHVWGFOGPAR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 226.33, ALogP 1.54, HBA 2, HBD 4, PSA 62.77, QED 0.27
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1OC
InChIKey: MPQIVGCVRAAFCJ-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.42, ALogP 3.89, HBA 7, HBD 1, PSA 89.54, QED 0.63
Compound (SMILES): Cn1c(S)nnc1CSc1nc2ccccc2s1
InChIKey: KVNBVHCJAUXKPJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.43, ALogP 3.01, HBA 7, HBD 1, PSA 43.6, QED 0.6
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)COc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: SRSKROFDORFLPK-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 438.52, ALogP 3.06, HBA 7, HBD 1, PSA 75.38, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc2c1nc(NCCO)c1ccccc12
InChIKey: VSWCCNDGUZELDO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.73, ALogP 3.35, HBA 5, HBD 2, PSA 88.29, QED 0.44
Compound (SMILES): Cc1ccc(NCCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: FCMHTNNNOIOVQU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.3, ALogP 3.37, HBA 7, HBD 1, PSA 141.45, QED 0.6
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)NCc1ccco1
InChIKey: HHQFBZLIGDMFSP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.95, ALogP 3.15, HBA 6, HBD 1, PSA 105.92, QED 0.51
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccco1
InChIKey: LTJDXVTVFBFOIU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.46, ALogP 2.97, HBA 6, HBD 1, PSA 102.68, QED 0.59
Compound (SMILES): Cc1cc(C)c2nc(N3CCCN(C(=O)c4cnccn4)CC3)c(C#N)cc2c1
InChIKey: RNHQEZDNBSIUCI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.46, ALogP 2.87, HBA 6, HBD 0, PSA 86.01, QED 0.67
Compound (SMILES): N#C/C(=C/c1ccc(F)cc1)C(N)=S
InChIKey: TXTBVZMAVKCLRA-YVMONPNESA-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 206.25, ALogP 2.02, HBA 2, HBD 1, PSA 49.81, QED 0.46
Compound (SMILES): COc1ccc(N2C(=O)C[S+]([O-])C(c3ccccc3)C2=O)cc1
InChIKey: JCZXOAWELKCBQL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.38, ALogP 2.06, HBA 4, HBD 0, PSA 69.67, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)c2nc[nH]c2C(=O)Nc2cccc(C)c2)c1
InChIKey: GHXDISAHZSPRGP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.38, ALogP 3.53, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccncc1)C(C#N)=C(N)O2
InChIKey: WMXORYQRWGPQOF-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 329.36, ALogP 2.79, HBA 6, HBD 1, PSA 89.75, QED 0.78
Compound (SMILES): O=C(NNC(=S)NC1CCCCC1)c1ccccc1Br
InChIKey: CPBDXXFUBZMBRS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 356.29, ALogP 2.89, HBA 2, HBD 3, PSA 53.16, QED 0.56
Compound (SMILES): CC(/C=C1\SC(=S)N(NC(=O)c2cccc(O)c2)C1=O)=C\c1ccccc1
InChIKey: OMDGPBKEAHNZFQ-NEOBQEPSSA-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 396.49, ALogP 3.88, HBA 5, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccccc1
InChIKey: GAWGTKRLBLJFBD-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 324.81, ALogP 5, HBA 2, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): Cc1sc(NC(=O)CSC2=NCCS2)nc1-c1ccccc1
InChIKey: YCFKHXQVUDCTPN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 26130 nM (pChEMBL 4.579999923706055)
Descriptors: MW 349.51, ALogP 3.89, HBA 6, HBD 1, PSA 54.35, QED 0.91
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2OCc2ccccc2Cl)C(=O)N(C)C1=O
InChIKey: VSEUQEGXLPAPMI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.82, ALogP 3.35, HBA 4, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): Cc1cc(NC(=S)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)O)cc2)ccc1Cl
InChIKey: YGJOCQUIAVZCJJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 503.85, ALogP 6.51, HBA 2, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccc(F)cc1
InChIKey: LWCSOANDIKCGGL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 372.4, ALogP 0.95, HBA 7, HBD 1, PSA 101.49, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)N3CCOc4ccc(C)cc43)CC2)cc1
InChIKey: GSRLPLHCMRTOCF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.51, ALogP 3.35, HBA 4, HBD 1, PSA 71.11, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cn1)C12CC3CC(CC(C3)C1)C2
InChIKey: LIKFRIUWQBOVLB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.89, ALogP 3.76, HBA 3, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): Cc1ccc2c3c([nH]c2c1C)-c1nonc1CC3
InChIKey: YHDDUKWGCJZQGG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 239.28, ALogP 2.93, HBA 3, HBD 1, PSA 54.71, QED 0.66
Compound (SMILES): CC(C)(C)c1cc2cccnc2n1Cc1ccccc1
InChIKey: HKWGHSOPQRXTGY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.37, ALogP 4.38, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(I)=C/[C@@H](C)C(=O)NCC2CC2)cc1
InChIKey: IWCGCMNOZSKEDS-FPAWKRSDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 576.43, ALogP 4.92, HBA 5, HBD 2, PSA 93.73, QED 0.31
Compound (SMILES): Cn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccccc3)nc21
InChIKey: AWTJVFKJCGRYMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.38, ALogP 3.24, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CCOC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: RQYFLRNGKVYVGJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.38, ALogP 3.04, HBA 6, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): C=CCn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: GJAGHPBEPHYTHR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.67, ALogP 2.55, HBA 6, HBD 0, PSA 61.82, QED 0.49
Compound (SMILES): Cc1ccc2nc(Cl)c3cc(C(=O)NCCCN(C)Cc4ccccc4)sc3c2c1
InChIKey: SXGCYFDVCADQKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438, ALogP 5.66, HBA 4, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): CSc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: IISUIBFUGHJUBG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.79, ALogP 4.78, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey: NOJMTMIRQRDZMT-ICUWFVKSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1
InChIKey: UFGZZLAIIZLAOH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.4, ALogP 2.75, HBA 6, HBD 0, PSA 65.53, QED 0.84
Compound (SMILES): S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccccc1
InChIKey: RBHVRUQWYXSOIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.36, ALogP 5.21, HBA 2, HBD 2, PSA 24.06, QED 0.54
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1
InChIKey: LUZBONGNHOOEDA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.33, ALogP 2.74, HBA 5, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): C=CCSc1nc(O)c2sc3nc(C)cc(C)c3c2n1
InChIKey: AGUUFQFNLHTQHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.41, ALogP 3.84, HBA 6, HBD 1, PSA 58.9, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2cccnc2)=N[C@H]1c1ccc(Br)cc1
InChIKey: BGGYGMBBCKWEPN-VWLOTQADSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19198 nM (pChEMBL 4.71999979019165)
Descriptors: MW 519.44, ALogP 5.04, HBA 6, HBD 1, PSA 66.82, QED 0.44
Compound (SMILES): C#CCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIKey: JEVCCJBJCORMBC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.55, ALogP 4.89, HBA 7, HBD 0, PSA 43.6, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIKey: VSYHBNHSYWXJPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.37, ALogP 3.25, HBA 6, HBD 2, PSA 89.03, QED 0.77
Compound (SMILES): COc1cccc(/C=N\C=N/c2cccc(OC)c2)c1
InChIKey: CWHVUMNEZIBZFC-WHYMJUELSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.32, ALogP 3.48, HBA 3, HBD 0, PSA 43.18, QED 0.62
Compound (SMILES): COn1c(-c2ccccc2)nc2c1CCc1nonc1-2
InChIKey: DMZNGLKPGAVSMW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.28, ALogP 1.76, HBA 6, HBD 0, PSA 65.97, QED 0.71
Compound (SMILES): CC1CCc2c(sc(NC(=O)CN3CCN(C(=O)c4ccco4)CC3)c2C#N)C1
InChIKey: NUFRDMHVCRRJSZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.52, ALogP 2.73, HBA 6, HBD 1, PSA 89.58, QED 0.83
Compound (SMILES): NC(=S)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](OP(=O)([O-])O)[C@H]3O)[C@@H](O)[C@H]2O)c1.[Na+]
InChIKey: RFGBSJGYGUYCBT-WSAHLLBISA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 759.48, ALogP -3, HBA 19, HBD 8, PSA 350.55, QED 0.05
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc(C(=O)O)c1
InChIKey: GVTUQMUKTOYUOX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.32, ALogP 1.3, HBA 6, HBD 2, PSA 120.71, QED 0.64
Compound (SMILES): COc1ccc(N2CCC(CNC(=O)Nc3ccc(Cl)cc3)C2)cc1
InChIKey: PVAFMKDKWQMBLH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.86, ALogP 4, HBA 3, HBD 2, PSA 53.6, QED 0.85
Compound (SMILES): Cc1nn2c(NCCN(C)C)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: HARBGVJRGOLCBC-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.48, ALogP 3.56, HBA 5, HBD 1, PSA 45.46, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1OC
InChIKey: AYOAFHISXLNZCI-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.42, ALogP 4.06, HBA 6, HBD 0, PSA 68.96, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4ccco4)n3)c(OC)n2)cc1
InChIKey: CGRRGMGMIIYDOH-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 349.35, ALogP 4.08, HBA 7, HBD 0, PSA 83.41, QED 0.54
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccco1
InChIKey: MPCXMZAALKWHSX-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 315.38, ALogP 4.68, HBA 4, HBD 0, PSA 34.2, QED 0.54
Compound (SMILES): O=S1(=O)CCN(c2ccccc2CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)CC1
InChIKey: GGRMGYJJBCRHKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 469.61, ALogP 5.26, HBA 3, HBD 2, PSA 68.96, QED 0.37
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)c4ccccc4[N+](=O)[O-])c3nc2c1
InChIKey: VHVJCLWOXHRPDC-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: PubChem BioAssay. Counterscreen for activators of Transthyretin (TTR) transcription: Luminescence-based cell-based high throughput dose response assay to identify inhibitors of Transthyretin (TTR) transcription in HuH7 hepatoma cells.   (Class of assay: confirmatory) 
Measurement: IC50 = 34796 nM (pChEMBL 4.460000038146973)
Descriptors: MW 363.33, ALogP 2.77, HBA 8, HBD 1, PSA 126.17, QED 0.44
Compound (SMILES): N=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1ccncc1
InChIKey: BASBQIGGWCBWLL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.17, ALogP 2.84, HBA 5, HBD 2, PSA 84.3, QED 0.51
Compound (SMILES): COCCNc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: QWZXDUZFUJTDIE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.33, ALogP 2.73, HBA 5, HBD 1, PSA 62.35, QED 0.75