lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)cc(C)cc4s3)cc2)CC1
InChIKey: IMLVCASAGOAUAF-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 517.63, ALogP 3.13, HBA 8, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(=O)NC)C1
InChIKey: JIWSMFAXFVDYLB-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16553 nM (pChEMBL 4.78000020980835)
Descriptors: MW 504.68, ALogP 3.3, HBA 6, HBD 2, PSA 98.82, QED 0.63
Compound (SMILES): Cc1cccc(N(Cc2cc3ccccc3nc2O)S(=O)(=O)c2ccccc2)c1
InChIKey: OEMSBRXMJFJSLO-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 404.49, ALogP 4.64, HBA 4, HBD 1, PSA 70.5, QED 0.53
Compound (SMILES): COc1cc(OC)c(C(=O)NCC(c2cccs2)N(C)C)cc1OC
InChIKey: BKDVAPBZECYWTD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.47, ALogP 2.81, HBA 6, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(-c3nnc4n3CCCCC4)c2)cc1
InChIKey: HSSAMQKRQGWFEL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.49, ALogP 3.48, HBA 6, HBD 1, PSA 86.11, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc(O)c4ccccc4n3)cc2)cc1
InChIKey: HCRFQTCQPYIZLS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.54, ALogP 4.72, HBA 7, HBD 3, PSA 113.44, QED 0.25
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(F)cccc1F
InChIKey: NBZBGSACFBAKQF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.29, ALogP 3.74, HBA 5, HBD 1, PSA 85.13, QED 0.58
Compound (SMILES): CC12CCC(C(=O)NCC3CCCO3)(OC1=O)C2(C)C
InChIKey: RBNNIWVLYVEDMY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.35, ALogP 1.4, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)NNC(=O)C(c2ccccc2)c2ccccc2)c(C)c1
InChIKey: KKRFRMRQHJCOEL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.52, ALogP 4, HBA 3, HBD 3, PSA 87.3, QED 0.5
Compound (SMILES): Cc1[nH]c(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1C(=O)N1CCCCC1
InChIKey: ZCWOZXVBFHRWDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.94, ALogP 4.02, HBA 3, HBD 2, PSA 82.27, QED 0.8
Compound (SMILES): CSc1ccccc1C(=O)C1CCCN(Cc2ccncc2)C1
InChIKey: DVQCHUWVVNCRPL-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.46, ALogP 3.9, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c1ccccc1
InChIKey: NVJAHKFPABGDEW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.35, ALogP 1.58, HBA 4, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2ccccc2F)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N
InChIKey: TTZYPKFZURWDAY-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 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 519.56, ALogP 3.37, HBA 7, HBD 4, PSA 151.64, QED 0.28
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1
InChIKey: QYMMHXJWVYESBF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.31, ALogP 1.86, HBA 4, HBD 2, PSA 94.88, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: UGCMUKUXNTUIEQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.8, ALogP 3.68, HBA 5, HBD 2, PSA 116.92, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1c[nH]cn1
InChIKey: ATYAMKRKNGAVNG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.1, ALogP 2.42, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)NCC2CC2(Cl)Cl)cc1
InChIKey: BATICMFMIDKQDV-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 273.16, ALogP 3.31, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CC(=O)c1cccc(NC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: CIESNOSKJINOKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.41, ALogP 4.16, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(C(C)=O)c1.[Cl-]
InChIKey: DYIVQRNMHKQMEE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.32, ALogP 1.73, HBA 5, HBD 1, PSA 102.42, QED 0.38
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3cc(C)c(O)c(C)c3)C2)c(OC)c1
InChIKey: VDIQXVKSSWKSSG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 4.12, HBA 5, HBD 1, PSA 59, QED 0.76
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1
InChIKey: BFFJWGSYNIATAL-SOFGYWHQSA-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 323.35, ALogP 3.5, HBA 5, HBD 0, PSA 68.55, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccco1
InChIKey: CTPZVSOXBBLRFZ-BQYQJAHWSA-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 214.22, ALogP 2.88, HBA 3, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)COc2nc(C)cc(C)c2C#N)cc1
InChIKey: YRIQKWXJLXZRME-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 280.33, ALogP 3.14, HBA 4, HBD 0, PSA 62.98, QED 0.81
Compound (SMILES): Cc1csc(SCC(=O)NCc2cccc(Cl)c2)n1
InChIKey: OGAQJFBTNSIJBW-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 312.85, ALogP 3.51, HBA 4, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl
InChIKey: OSMRQQWFFUNYPB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.96, ALogP 2.81, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): CN(NC1OC(=O)c2ccccc21)c1ccccc1[N+](=O)[O-]
InChIKey: RUIQUGZEAAMCAM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.29, ALogP 2.4, HBA 6, HBD 1, PSA 84.71, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3
InChIKey: BEDRASDCVGOBRO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 223.28, ALogP 2.97, HBA 1, HBD 2, PSA 44.47, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NCCO2)cc1
InChIKey: MPQNFLWWBYWJGE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 192.17, ALogP 1.37, HBA 4, HBD 0, PSA 64.73, QED 0.52
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5cc(C(F)(F)F)ccc5c4O)c3)cc2C(F)(F)F)CC1
InChIKey: WYUZMROWCYDDMT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 659.63, ALogP 6.93, HBA 6, HBD 3, PSA 97.8, QED 0.19
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2Br)c1C
InChIKey: BBGJEYUHOWOEBI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.23, ALogP 4.16, HBA 2, HBD 2, PSA 61.96, QED 0.82
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1
InChIKey: BMTQAANEPWJYGW-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 435.46, ALogP 2.66, HBA 7, HBD 1, PSA 135.92, QED 0.38
Compound (SMILES): N#CCSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIKey: XMOJNBQWHJMVFL-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 283.38, ALogP 3.42, HBA 6, HBD 0, PSA 41.61, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CC1c1ccccc1
InChIKey: NWSLSBSZJKJVGX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.78, ALogP 3.09, HBA 2, HBD 0, PSA 37.15, QED 0.82
Compound (SMILES): COc1ccc(CNc2ncc(-c3ccccc3)n2C)c2ccccc12.O=C(O)C(=O)O
InChIKey: GXRZAYNLFYJHOK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.43, ALogP 4.86, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): COc1cccc(OC)c1-c1nnc(-c2cn(C)c3ccccc23)o1
InChIKey: QUOJXZWKBRKFRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.36, ALogP 3.91, HBA 6, HBD 0, PSA 62.31, QED 0.57
Compound (SMILES): Cc1cc(C)cc(C(=O)OCC(=O)NCc2cccs2)c1
InChIKey: NZJAGBSFWSOZKG-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 303.38, ALogP 2.84, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(Cl)c1
InChIKey: QPTJEFHQBNVDBY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.15, ALogP 5.57, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): O=C(c1csc2c1CCCC2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: CEYWCNJCKMHIKR-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 344.46, ALogP 3.73, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(-c2nc(CNC(=O)c3cc(C)on3)cs2)cc1
InChIKey: ZLOZPRPXROXMSD-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 tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.38, ALogP 3.34, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cccn2c(=O)c(C=O)c(N3CCSCC3)nc12
InChIKey: VMBSDWQLZDNPDS-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 289.36, ALogP 1.37, HBA 6, HBD 0, PSA 54.68, QED 0.78
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: FIERBIPPSYHFNK-SRVKXCTJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.41, ALogP 1.91, HBA 4, HBD 3, PSA 104.73, QED 0.71
Compound (SMILES): N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)C(F)(F)F
InChIKey: ZUYFYTBCLRZBDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.38, ALogP 4.71, HBA 5, HBD 2, PSA 82.74, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: ZWQQOEJIUINMFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.49, ALogP 3.82, HBA 5, HBD 2, PSA 69.15, QED 0.31
Compound (SMILES): O=C(CSc1ccc(-c2ccccc2)nn1)N1CCN(c2ccccc2)CC1
InChIKey: WECNNBDJMUKCAD-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 390.51, ALogP 3.58, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): O=C(Nc1ccc[n+](CC(=O)c2cccc3ccccc23)c1)c1ccccc1.[Br-]
InChIKey: JFZOUCJAZMQWKT-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 367.43, ALogP 4.26, HBA 2, HBD 1, PSA 50.05, QED 0.42
Compound (SMILES): COc1cc2c(c3oc(=O)cc(CC(=O)O)c13)CCC(C)(C)O2
InChIKey: VHIZASLWZCYTLV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.33, ALogP 2.53, HBA 5, HBD 1, PSA 85.97, QED 0.88
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1cc2c(s1)CCC2)C1CCS(=O)(=O)C1
InChIKey: RDUQAOLDJRZPCF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.53, ALogP 2.07, HBA 6, HBD 0, PSA 80.75, QED 0.68
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1c1ccncc1
InChIKey: RVLNRXXBXDOIOA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.28, ALogP 3.04, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): CC(C)CCN1CCNC(=O)C1CC(=O)Nc1ccc(F)cc1
InChIKey: DHUSDXFKNRRNKW-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 321.4, ALogP 2, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCCCC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIKey: OVYGUOGQNYMHFO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 417.51, ALogP 3.02, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NC)cc2)cc1
InChIKey: SLJKNDUEUIIMDU-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 356.43, ALogP 1.3, HBA 5, HBD 2, PSA 101.57, QED 0.81
Compound (SMILES): COc1cc(NC(=O)COC(=O)CSc2cc(C)ccc2C)c(C)cc1[N+](=O)[O-]
InChIKey: ZTDXRZWUMBZGFA-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 418.47, ALogP 3.8, HBA 7, HBD 1, PSA 107.77, QED 0.3
Compound (SMILES): O=C(CCC(=O)N(c1ccc(F)cc1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1
InChIKey: LYGQCPKOJUZZCV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.55, ALogP 4.17, HBA 5, HBD 2, PSA 104.29, QED 0.47
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4OC)CC3)C2=O)cc1
InChIKey: IVTQBWBBHGTGCZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.49, ALogP 2.55, HBA 6, HBD 0, PSA 62.32, QED 0.68
Compound (SMILES): Cc1cc(C)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: CZXLOYVISAFDST-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 310.39, ALogP 2.91, HBA 6, HBD 1, PSA 71.76, QED 0.59
Compound (SMILES): COc1cccc(N2CCN(C(S)=Nc3cccc(C)c3)CC2)c1
InChIKey: XTXJVQKYDXJPOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.48, ALogP 3.74, HBA 3, HBD 1, PSA 28.07, QED 0.52
Compound (SMILES): CC1CCc2c(sc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)c2C#N)C1
InChIKey: JSHUSAUTBUYTBE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.5, ALogP 4.87, HBA 5, HBD 1, PSA 70.71, QED 0.7
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)C1C2CCCCC21
InChIKey: JHXLIIIEKCTZOE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.29, ALogP 2.97, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): COc1ccc(C(CCNCc2ccc(OC)c(OC)c2)CCC(C)C)cc1
InChIKey: MTCSBQUPURGFIT-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 385.55, ALogP 5.41, HBA 4, HBD 1, PSA 39.72, QED 0.5
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1
InChIKey: KRIKDHLBRRUAMR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 375.42, ALogP 4.85, HBA 4, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC1c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: UUZURYMZVJMUKG-LOACHALJSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 282.3, ALogP 2.88, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CCOC(=O)COc1cc(-n2c(=S)[nH]c3cc(OC)c(OC)cc3c2=O)c(Cl)cc1Cl
InChIKey: KWISDASFZXTVCV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.35, ALogP 4.31, HBA 8, HBD 1, PSA 91.78, QED 0.39
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2ccccc2n1
InChIKey: JFVSQDSSRUCENX-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 310.78, ALogP 3.86, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCc2ccccc2C1
InChIKey: PRRMPCMPCZIXTN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.51, ALogP 4.44, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)cc(C)c2)CC1
InChIKey: WEBAHRXBOHWZRW-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 381.48, ALogP 2.99, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): Cc1ccc2n(n1)c(=O)c(Cc1ccccc1)c([O-])[n+]2-c1ccccc1
InChIKey: ZKPQESMEXKSPBT-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 343.39, ALogP 1.94, HBA 4, HBD 0, PSA 61.31, QED 0.53
Compound (SMILES): CCc1c(C)sc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1C(=O)OC
InChIKey: MFPOKXPVCMWRDN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.5, ALogP 2.4, HBA 7, HBD 1, PSA 92.09, QED 0.72
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: JOXHDQZDWYVSRZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 508.57, ALogP 3.16, HBA 8, HBD 1, PSA 97.77, QED 0.52
Compound (SMILES): CC(C)(C)n1nnnc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: JRPWIKCYHWOKAZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.54, ALogP 3.34, HBA 6, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): Cc1nnc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)o1
InChIKey: CNFIWKHYEQOXPV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.33, ALogP 3.33, HBA 6, HBD 0, PSA 85.3, QED 0.64
Compound (SMILES): CCC(C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIKey: BJAWUGSVPFZAFO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 13307.24 nM (pChEMBL 4.880000114440918)
Descriptors: MW 438.93, ALogP 3.27, HBA 5, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): O=c1c(Br)c(N2CCCCC2)cnn1-c1ccccc1
InChIKey: PFFQYDKLRPGBSH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.22, ALogP 2.99, HBA 4, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: KUHMNVYNBUIBBR-XNTDXEJSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.39, ALogP 4.28, HBA 4, HBD 1, PSA 75.11, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIKey: NGUGKXKGCUGHKI-SFHVURJKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.86, ALogP 3.61, HBA 7, HBD 1, PSA 117, QED 0.39
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c1
InChIKey: HUHZIRSZYVAGQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.56, ALogP 5.59, HBA 8, HBD 2, PSA 85.37, QED 0.38
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccccc3c2=O)c(C)c1
InChIKey: MPMDMUROZIYIIM-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 264.33, ALogP 3.31, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCc2cccs2)c(C)c1
InChIKey: LADNDLCUFLLQKK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.38, ALogP 2.84, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1c(-c2cc[nH]n2)cc(NC(=O)c2ccc(Cl)cc2)c(=O)n1N
InChIKey: JYBOIYVOUXORRF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.77, ALogP 2.17, HBA 5, HBD 3, PSA 105.8, QED 0.63
Compound (SMILES): CC(=O)c1c(COC(=O)c2ccncc2)nc2ccccc2[n+]1[O-]
InChIKey: KXXUNUSANFYXBB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.31, ALogP 1.82, HBA 6, HBD 0, PSA 96.09, QED 0.31
Compound (SMILES): COCCSc1nnc(NS(=O)(=O)c2ccccc2)s1
InChIKey: ZKIPHNSKASIMLP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.44, ALogP 2.08, HBA 7, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): O=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1CCc1ccc(F)cc1
InChIKey: FUNREDAYZSWTRQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.51, ALogP 3.49, HBA 5, HBD 1, PSA 92.26, QED 0.49
Compound (SMILES): Cc1ccc(N=C(S)N(Cc2ccco2)C(C)c2cccs2)cc1
InChIKey: MQQVFRZWFHGSPN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.52, ALogP 5.83, HBA 3, HBD 1, PSA 28.74, QED 0.35
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1
InChIKey: LLYNLQDHLONHOO-DTQAZKPQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.55, ALogP 2.36, HBA 5, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): O=c1c2c(n3nnnc3n1-c1ccccc1)-c1ccccc1CC21CCCC1
InChIKey: ODGHUMJEJVSIGW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.43, ALogP 3.31, HBA 6, HBD 0, PSA 65.08, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3ccccc3s2)cc1
InChIKey: YKKAORBGOONNAV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.43, ALogP 3.02, HBA 5, HBD 1, PSA 76.13, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)Nc1ccc(C)cc1C)C(=O)O
InChIKey: AAOBSPUWTDJXRC-LBPRGKRZSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 296.39, ALogP 2.63, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CSc4nc5cc[nH]cc-5n4)cc3)CC2)c1
InChIKey: BYZCCTRYGXVFHH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.6, ALogP 4.78, HBA 5, HBD 1, PSA 65.12, QED 0.44
Compound (SMILES): COC(=O)c1cc2sccc2n1Cc1ccc(C)cc1
InChIKey: IXVDEHUXRBUKNN-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 285.37, ALogP 3.85, HBA 4, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): CC1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: SUAMSLKUNOXZLF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.33, ALogP 1.5, HBA 5, HBD 3, PSA 138.67, QED 0.56
Compound (SMILES): COc1cc(C2CC(=O)c3cnc(NC(=O)COc4ccccc4)nc3C2)cc(OC)c1OC
InChIKey: PXQYTXKSPRCRGO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 463.49, ALogP 3.43, HBA 8, HBD 1, PSA 108.87, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(C)cc3nc2O)cc1
InChIKey: DSJXVYXSFBFJCZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 476.56, ALogP 3.99, HBA 6, HBD 2, PSA 112.49, QED 0.42
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)N1CCOCC1
InChIKey: QAXYUSADKGYMNZ-CPNJWEJPSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.41, ALogP 2.73, HBA 5, HBD 1, PSA 99.86, QED 0.6
Compound (SMILES): [O-]/[N+](=C\c1cccc(Br)c1)c1ccccc1
InChIKey: DCKNVCGEVCOCIN-GDNBJRDFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.13, ALogP 3.71, HBA 1, HBD 0, PSA 26.07, QED 0.36