lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccccc1
InChIKey: SPGGGKNPDWVLRC-ZHACJKMWSA-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 257.72, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cc(C(=O)Nc2ccccn2)cs1
InChIKey: HKBWMXIGJSJCKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): N#CC(c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: AASRCBKEVNIKNS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.35, ALogP 4.71, HBA 2, HBD 0, PSA 40.86, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(=O)c2ccccc2o1
InChIKey: AFLIGLYCODVYIE-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 485.56, ALogP 2.91, HBA 7, HBD 1, PSA 109.16, QED 0.55
Compound (SMILES): Cc1ccc(OC(=O)c2oc3ccc(F)cc3c2C)c(C)c1
InChIKey: CFORGGNEEFJNKU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.31, ALogP 4.72, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): CCOc1ccc(NC(S)=NCCCN2CCOCC2)cc1
InChIKey: KAZMMFODFPTBGO-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 323.46, ALogP 2.51, HBA 4, HBD 2, PSA 46.09, QED 0.35
Compound (SMILES): N#CCc1cc2ccc3cccc4ccc(c1)c2c34
InChIKey: AXTONQSVCXAXGI-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 241.29, ALogP 4.65, HBA 1, HBD 0, PSA 23.79, QED 0.44
Compound (SMILES): Cc1ccc(C)n1-c1nccc(-c2cccs2)n1
InChIKey: IWFMLHWJNFNFCI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.35, ALogP 3.61, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(Nc3ccc4c(c3)OCCO4)nc(=O)n1CC2
InChIKey: WWKSEVPLFNRBCW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.43, ALogP 3, HBA 8, HBD 1, PSA 83.84, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)Cc2ccccc2)CC1
InChIKey: SYEXKBHYZAGRCZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.48, ALogP 1.95, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): c1ccc(-c2nc(N3CCCCC3)nc3ccccc23)cc1
InChIKey: OLRQEYHHPDXGTO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.38, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c4ccccc4nc(-c4ccccc4)c3c2n(C)c1=O
InChIKey: ARYCAAVMRNIHAX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.48, ALogP 4.37, HBA 6, HBD 0, PSA 61.3, QED 0.41
Compound (SMILES): Cc1ccc(NC2Sc3ccccc3NC2=O)cc1Cl
InChIKey: PYWMDEREWTWAAQ-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 304.8, ALogP 4.13, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2c(s1)CCCC2
InChIKey: TVSQUWXEZAGGAK-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 373.87, ALogP 4.89, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccco1
InChIKey: GCOIFSRUZNBTKN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.83, ALogP 3.27, HBA 5, HBD 1, PSA 68.54, QED 0.58
Compound (SMILES): Cc1c(N=C(S)N=Nc2c(O)[nH]c3ccc(Br)cc23)c(=O)n(-c2ccccc2)n1C
InChIKey: DDTXLWWUZXVHQN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.37, ALogP 5.14, HBA 6, HBD 3, PSA 100.03, QED 0.16
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=NS(=O)(=O)c3ccccc3)c3ccc(F)cc3)c2)cc1
InChIKey: MBFJXJXTFLDDHM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 539.61, ALogP 4.88, HBA 5, HBD 2, PSA 113.93, QED 0.24
Compound (SMILES): CCc1ccccc1N1CC(c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O
InChIKey: VXFQOHCJTZQDIN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474, ALogP 6.16, HBA 4, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc(-c4ccc(OC)cc4)cs3)c(=O)oc2c1
InChIKey: PPRJERPPFQVPGP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.51, ALogP 5.44, HBA 6, HBD 0, PSA 55.57, QED 0.4
Compound (SMILES): NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: CBWZPMAODJSGAT-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 263.3, ALogP 2.49, HBA 5, HBD 2, PSA 76.72, QED 0.56
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)n2)cc1
InChIKey: HMVDPSBMURUMKW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4980 nM (pChEMBL 5.302999973297119)
Descriptors: MW 473.99, ALogP 6.16, HBA 7, HBD 0, PSA 69.63, QED 0.26
Compound (SMILES): Cc1ccc(C)c(SCC(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1
InChIKey: WTORJOCVNTWTQZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.53, ALogP 2.15, HBA 7, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): Cc1nc(N=C(N)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIKey: BNMPSHJSHLLPOC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.39, ALogP 1.77, HBA 7, HBD 2, PSA 153.47, QED 0.3
Compound (SMILES): Cc1ccc(-c2cs/c(=N\c3ccccc3)n2CCCO)cc1
InChIKey: ICFGAZWLXBLDNE-VXPUYCOJSA-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 324.45, ALogP 4.14, HBA 4, HBD 1, PSA 37.52, QED 0.75
Compound (SMILES): O=C1C(Cl)=C(N2CCC(C(=O)O)CC2)C(=O)c2ccccc21
InChIKey: IDNPIBRUVOVNQA-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 319.74, ALogP 2.31, HBA 4, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): CCOC(=O)C(CC)Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(O)n1
InChIKey: KKPDZSCCTNYEDQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.49, ALogP 2.47, HBA 10, HBD 3, PSA 145.89, QED 0.3
Compound (SMILES): COc1ccc(CCN2CCC(CNC(=O)c3cnn(-c4ccc(C)cc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIKey: ZGHXOKNRRGGKRW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 615.82, ALogP 5.99, HBA 7, HBD 1, PSA 88.93, QED 0.32
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc(=O)n(C)c2ccccc12
InChIKey: DHDOWUOHOGOIBR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.77, ALogP 3.96, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CC1CN(C(=S)c2cccc([N+](=O)[O-])c2)CC(C)O1
InChIKey: JGODMJVGEVEKRU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.35, ALogP 2.38, HBA 4, HBD 0, PSA 55.61, QED 0.47
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1OC
InChIKey: GVPOCOPTABJYAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.56, ALogP 2.81, HBA 7, HBD 2, PSA 105.66, QED 0.38
Compound (SMILES): Oc1cc2ccccc2cc1-c1nnc(S)o1
InChIKey: NSJJMAAZIZVAPZ-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 244.28, ALogP 2.88, HBA 5, HBD 2, PSA 59.15, QED 0.65
Compound (SMILES): CN(C)CCNC(=O)c1cc2ccccc2oc1=O
InChIKey: ISZMBNDDWQZMTM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.29, ALogP 1.08, HBA 4, HBD 1, PSA 62.55, QED 0.84
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)Nc3ccc4c(c3)CCC4)CC2)n1
InChIKey: TWKINGSUSBVCRJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.44, ALogP 3.13, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): O=C1Nc2ccccc2S/C1=C/c1cccs1
InChIKey: TVXDSWUMDVVFSL-XYOKQWHBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.36, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1ccc(SC(C)C(=O)Nc2nc[nH]n2)cc1
InChIKey: BQPRBYLILBRUER-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.34, ALogP 2.23, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc([N+](=O)[O-])o1
InChIKey: DVCOSFGUZDERBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.35, ALogP 3.75, HBA 6, HBD 2, PSA 114.48, QED 0.53
Compound (SMILES): CCC(=O)c1cn(CC(=O)Nc2cc(C)ccc2C)c2ccccc12
InChIKey: OILYBAQGZJLRGB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 334.42, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1nnc(Cc2c(F)cccc2Cl)o1
InChIKey: TZIRVRHHWGNQBO-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.81, ALogP 2.2, HBA 5, HBD 1, PSA 88.33, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccccc2C)cc1
InChIKey: NNIJAEPJJTXKLO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.4, ALogP 1.58, HBA 4, HBD 3, PSA 104.37, QED 0.71
Compound (SMILES): Cc1ccc(OCCN2CCNCC2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: XPLUELUOCYOFPC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 265.31, ALogP 1.19, HBA 5, HBD 1, PSA 67.64, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(COc3ccc4ccccc4c3)o2)cc1OC
InChIKey: KUKMFSKXMCRUCL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.39, ALogP 4.49, HBA 6, HBD 0, PSA 66.61, QED 0.5
Compound (SMILES): O=C(O)c1ccccc1SCc1cn2cc(Cl)ccc2n1
InChIKey: KGZATWFAYVPOSI-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 318.79, ALogP 3.98, HBA 4, HBD 1, PSA 54.6, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(S)n2CC2CCCO2)cc1
InChIKey: YEQIKRNFSPQAIC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.46, ALogP 3.71, HBA 5, HBD 1, PSA 39.94, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1
InChIKey: JTQFWFVVSIOJCV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.53, ALogP 5.32, HBA 7, HBD 1, PSA 87.9, QED 0.37
Compound (SMILES): O=C(O)CCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: TYYZMSIQRPQFPP-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 387.4, ALogP 3.26, HBA 6, HBD 2, PSA 109.48, QED 0.53
Compound (SMILES): CCCNC(=O)/C=C/c1ccc(C(C)C)cc1
InChIKey: GWEQXQSQUOIQTE-JXMROGBWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.34, ALogP 3.35, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Nc1ccccc1C(=O)OCC(=O)N1CCc2ccccc21
InChIKey: DVRFPRUTOAQODO-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 296.33, ALogP 2.01, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): Nc1nc(CN2CCN(c3ccccn3)CC2)nc(Nc2ccc(Cl)cc2)n1
InChIKey: JBQYOMAORVUETK-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 396.89, ALogP 2.57, HBA 8, HBD 2, PSA 96.09, QED 0.68
Compound (SMILES): COc1cccc(C(C)N=C(S)NCc2ccc(F)cc2)c1
InChIKey: AUIFGNSEBLDJPR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.42, ALogP 3.97, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)cnc21
InChIKey: QCRGANJYQBDDDG-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 383.41, ALogP 1.39, HBA 8, HBD 1, PSA 100.27, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CN2CCC(NC(=O)Cc3ccccc3)CC2)cc1C
InChIKey: MFRPRZWGDSYGGG-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.5, ALogP 3.07, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)nc(OC)n1
InChIKey: PUEXSOIRIYNHHH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.5, ALogP 2.62, HBA 8, HBD 2, PSA 128.74, QED 0.5
Compound (SMILES): CC(C)Nc1nc(NC(C)C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1
InChIKey: OAKVQEUFBQIFTE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.34, ALogP 4.19, HBA 8, HBD 2, PSA 98.99, QED 0.46
Compound (SMILES): C=CCNC(=O)CC1N=C2c3ccccc3NC(=S)N2C1=O
InChIKey: SOPWFGFVOHGYPS-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 314.37, ALogP 1.05, HBA 4, HBD 2, PSA 73.8, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)C(O)(CC(=O)c1cccnc1)C(=O)N2
InChIKey: HDJFNPOFFRNOBP-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 282.3, ALogP 1.8, HBA 4, HBD 2, PSA 79.29, QED 0.84
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)NCCN2CCCCC2)C1=O
InChIKey: DHPJBWNDXCQFCR-OUKQBFOZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.39, ALogP 0.6, HBA 5, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)N2C(=O)CCSC2=N1
InChIKey: QJYXKFZJDAUZQB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.14, HBA 6, HBD 0, PSA 58.97, QED 0.73
Compound (SMILES): Cn1c(SCc2ccc(C(C)(C)C)cc2)nnc1C1COc2ccccc2O1
InChIKey: ITONUYDDQFTXSQ-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 395.53, ALogP 4.92, HBA 6, HBD 0, PSA 49.17, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: UHLDAQBFRZVHJW-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 340.3, ALogP 3.71, HBA 6, HBD 2, PSA 130.18, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)N4CCCCC4)c3)c3ccccc23)cc1
InChIKey: COJWCRPFKORDKF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.56, ALogP 5.68, HBA 6, HBD 1, PSA 76.58, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)Nc2nccc(C)n2)c1
InChIKey: LGLLXAJTOLIQQV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 258.28, ALogP 2.44, HBA 4, HBD 2, PSA 76.14, QED 0.89
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(O)c(C(=O)O)c1
InChIKey: DALIZPZLGJRGJJ-GDNBJRDFSA-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 448.55, ALogP 3.77, HBA 7, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccc(O)cc1
InChIKey: VTQJAXNKAJABAA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.24, ALogP 2.56, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: GOTLUTQWWMFAIC-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 322.36, ALogP 3.84, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCOCC1
InChIKey: JQZXVCZYFOHPQK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 2.53, HBA 7, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc(OC(C)=O)c(OC)c2)cc1
InChIKey: WUTMJZWAXZUGFF-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 343.34, ALogP 2.66, HBA 6, HBD 1, PSA 90.93, QED 0.66
Compound (SMILES): COc1ccc(OCc2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)cc1
InChIKey: DCSRVNXDNSDMHW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.52, ALogP 5.97, HBA 4, HBD 0, PSA 36.28, QED 0.4
Compound (SMILES): Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(O)cc2)C1=O
InChIKey: ZYYCRNUYZNUYQY-LCYFTJDESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.43, ALogP 2.28, HBA 6, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: TWZSWQUFPQGEJT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.85, ALogP 4.23, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): Cc1cc(Cl)c(OCCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O
InChIKey: ZWPFIJVVMSPWGL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.7, ALogP 4.67, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)cc1OC
InChIKey: VDVGCJXMORYDRC-YVLHZVERSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 457.46, ALogP 1.91, HBA 8, HBD 3, PSA 134.27, QED 0.44
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(O)c(O)nc3c2)CC1
InChIKey: MLADPJLXXDWGFS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.37, ALogP 1.46, HBA 6, HBD 2, PSA 103.62, QED 0.87
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1
InChIKey: UFCMRYPMHXPUCJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.26, ALogP 0.89, HBA 6, HBD 1, PSA 105.83, QED 0.82
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIKey: QLRBEASDNQIIFH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.85, ALogP 4.11, HBA 5, HBD 1, PSA 76.86, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c(C)c1
InChIKey: ITVZWZILHJQQLY-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 445.27, ALogP 4.17, HBA 6, HBD 1, PSA 99.29, QED 0.45
Compound (SMILES): CC1CCCCN1C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3
InChIKey: SUORGWHDGSHGDV-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 495.56, ALogP 3.4, HBA 9, HBD 0, PSA 92.12, QED 0.39
Compound (SMILES): CC(C)C[C@H](N)c1nnc(SCc2ccc(Cl)cc2Cl)o1
InChIKey: JOWMRZNLWNXGJK-LBPRGKRZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 346.28, ALogP 4.71, HBA 5, HBD 1, PSA 64.94, QED 0.77
Compound (SMILES): Clc1ccc(SCNc2ccccc2Cl)cc1
InChIKey: XZNRWQBIKFBITL-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 284.21, ALogP 5.16, HBA 2, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1
InChIKey: FJVWTPDPZFNFCK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.42, ALogP 3.95, HBA 5, HBD 2, PSA 76.27, QED 0.68
Compound (SMILES): O=S(=O)(NCCc1csc2nc(-c3ccc(F)cc3)nn12)c1ccc(Oc2ccccc2)cc1
InChIKey: POLKKXYIFHSFEL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.57, ALogP 4.91, HBA 7, HBD 1, PSA 85.59, QED 0.33
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2Cc1ccccc1
InChIKey: DCPLTJZOWASZQU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.43, ALogP 2.22, HBA 6, HBD 2, PSA 84.71, QED 0.75
Compound (SMILES): CNc1nc(-c2ccccc2)[n+](-c2ccc(C)cc2)s1.[Br-]
InChIKey: NUKWAQSAYYSJPC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.39, ALogP 3.44, HBA 3, HBD 1, PSA 28.8, QED 0.75
Compound (SMILES): O=C(Cc1cccs1)Nc1nc(-c2cccnc2)cs1
InChIKey: NUQAPMAYMXOOAJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.4, ALogP 3.45, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCC2CCCO2)c1
InChIKey: GILYPAAWHXHIEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.39, ALogP 3.18, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CCCN=C(S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: XDLBJUDLKNJZGM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.57, ALogP 3.48, HBA 2, HBD 2, PSA 44.7, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)N2CCCCCC2)c(C)n1C
InChIKey: GQKFKWGPTCYTKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.41, ALogP 2.83, HBA 4, HBD 0, PSA 51.54, QED 0.81
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)N(C)C1=S
InChIKey: IKYDEVXECLBIJQ-TWGQIWQCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.3, ALogP 1.33, HBA 5, HBD 1, PSA 86.92, QED 0.38
Compound (SMILES): CC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIKey: MEBVBFAWNUMLDB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.74, ALogP 2.73, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: DVQADTKYKNSYCQ-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 508.59, ALogP 2.86, HBA 8, HBD 1, PSA 120.47, QED 0.41
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1ccc2c(c1)CCC2
InChIKey: ZNFVVWQYZSVRDH-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 301.77, ALogP 3.85, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: UWGKOXLKMHPSTG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.39, ALogP 1.45, HBA 4, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N2CC3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@H]2C(N)=O)cc1
InChIKey: XIFANSYNSACXMT-URKOMERPSA-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 602.69, ALogP 5.12, HBA 6, HBD 2, PSA 123.32, QED 0.28