lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c1
InChIKey: PXVDBMGPPPQNQV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.59, ALogP 4.01, HBA 6, HBD 1, PSA 84.3, QED 0.42
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(OC)c2)s1
InChIKey: UZGXRDAFOTZPAT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.32, ALogP 2.36, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCCC1
InChIKey: BXSVOWIFQVJUKH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.2, ALogP 3.17, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cnc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: MSOPZJOZOWWLIC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.23, ALogP 1.89, HBA 6, HBD 0, PSA 102.41, QED 0.6
Compound (SMILES): COc1ccc(Nc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cn1
InChIKey: ZRMVNLJKNLXYKW-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 356.34, ALogP 2.64, HBA 7, HBD 1, PSA 114.67, QED 0.5
Compound (SMILES): c1ccc2c(c1)Oc1cccc3cccc-2c13
InChIKey: QKOSFCWXOIAFTO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 218.25, ALogP 4.61, HBA 1, HBD 0, PSA 9.23, QED 0.42
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: SOVQSFQUOYHQMZ-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 488.01, ALogP 3.05, HBA 4, HBD 1, PSA 59.13, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: OEHHRXJDSSPBTM-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 456.49, ALogP 3.31, HBA 4, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O
InChIKey: VJSVPNMTRZBNQN-YBEGLDIGSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.38, ALogP 3.62, HBA 5, HBD 1, PSA 87.82, QED 0.66
Compound (SMILES): COCCNC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1
InChIKey: SUDAPSRQBUEEOH-BQYQJAHWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.56, ALogP 2.38, HBA 7, HBD 1, PSA 101.74, QED 0.63
Compound (SMILES): Cc1nn(C)c(C(=O)NN=C(S)Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIKey: WUSIWCPLHOMLPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.35, ALogP 1.82, HBA 6, HBD 3, PSA 114.45, QED 0.26
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2)c1
InChIKey: UYFFBNARAWZARA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.58, ALogP 4.14, HBA 5, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)C1=C(O)CC(C)(C)CC1=N2
InChIKey: NOBGDGWQNZRAGP-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 407.47, ALogP 5.28, HBA 6, HBD 1, PSA 69.51, QED 0.75
Compound (SMILES): COCc1cc(C)nc(NCCO)c1C#N
InChIKey: BLRVNAFDYSSPAX-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  1440 nM (pChEMBL 5.8420000076293945)
Descriptors: MW 221.26, ALogP 0.81, HBA 5, HBD 2, PSA 78.17, QED 0.77
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1nc3ccccc3[nH]1)oc1ccccc12
InChIKey: ZWXWCOUXFRMHHR-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 403.46, ALogP 5.2, HBA 5, HBD 2, PSA 80.15, QED 0.39
Compound (SMILES): O=C(CNC1CCCC1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: KLYYBMWMBWBJQW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.46, ALogP 3.54, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): O=C(Cc1nc2ccccc2nc1O)c1ccc(Cl)cc1
InChIKey: PFUPENWSRATQRL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.73, ALogP 3.41, HBA 4, HBD 1, PSA 63.08, QED 0.75
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C\C)C3)c1
InChIKey: ZYCVRKKKINHNJG-OSQBLNFDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.52, ALogP 2.84, HBA 5, HBD 2, PSA 114.09, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccccc2C)c1
InChIKey: NYSHPLUVNAVPKA-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 416.43, ALogP 3.66, HBA 7, HBD 0, PSA 79.65, QED 0.49
Compound (SMILES): N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: LTPIGUOTELOGDK-YRNVUSSQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.33, ALogP 3.97, HBA 6, HBD 1, PSA 100.05, QED 0.45
Compound (SMILES): C=CCSc1nnc(NC(=O)c2ccc(Cl)nc2)s1
InChIKey: ADALCYXRLBGHFK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.81, ALogP 3.12, HBA 6, HBD 1, PSA 67.77, QED 0.4
Compound (SMILES): Br.N=c1n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: PYZVDFZBLAUSMR-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.86, ALogP 4.42, HBA 6, HBD 1, PSA 93.92, QED 0.28
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)NCc1cn2ccccc2n1
InChIKey: TXYHTOSQRPCDIG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.33, ALogP 1.62, HBA 4, HBD 2, PSA 83.7, QED 0.84
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCc2cccs2)cc1
InChIKey: WPDJXPTVWIJORA-CMDGGOBGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.36, ALogP 3.39, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnnn1C(C)C
InChIKey: MKANJRQFRNZDMN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.42, ALogP 2.32, HBA 6, HBD 0, PSA 63.91, QED 0.81
Compound (SMILES): COc1ccc(Cn2nnnc2CN2CCc3ccccc32)cc1
InChIKey: IOLWZYOIDIJUIL-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 321.38, ALogP 2.29, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): CN(CCc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
InChIKey: SQXUDYHUYIZHBG-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 434.46, ALogP 2.49, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): O=C(NCC(c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIKey: BDLWOGFBCAQGHD-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 518.43, ALogP 4.41, HBA 5, HBD 2, PSA 91.65, QED 0.46
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)c(C)c1
InChIKey: TXLQWIKFVYRXDW-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 362.48, ALogP 3.46, HBA 3, HBD 1, PSA 52.23, QED 0.77
Compound (SMILES): N#C/C(=C/N1CCOCC1)c1ccccc1
InChIKey: RVDAXHHFWRWCAW-QBFSEMIESA-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 214.27, ALogP 1.88, HBA 3, HBD 0, PSA 36.26, QED 0.71
Compound (SMILES): CC1CCCCN1C(=O)CSc1nc(O)cc(-c2ccccc2)n1
InChIKey: ILZQJTDKIRMNMZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.45, ALogP 3.34, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCCN(Cc2ccccc2F)C1
InChIKey: JTGNGCIGAYRRAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.92, ALogP 4.87, HBA 2, HBD 1, PSA 18.84, QED 0.47
Compound (SMILES): NNc1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1
InChIKey: JVJKQFMIRXQVLM-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 349.62, ALogP 4, HBA 4, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): CCOC(=O)c1sc2ncnc(NCC(c3cccs3)N(C)C)c2c1C
InChIKey: JZEWNXLPVCBZMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.53, ALogP 3.95, HBA 8, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nc(O)c3c(n2)CCCC3)cc1
InChIKey: XGPUIBFXHZBYOR-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 358.47, ALogP 2.86, HBA 6, HBD 2, PSA 78.35, QED 0.63
Compound (SMILES): COCC1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1
InChIKey: BBMPLSDHLJTKQA-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 398.89, ALogP 4.57, HBA 4, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): CC1=CC(=Cc2sc3ccccc3[n+]2C)C=C(C)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: TVIYIMOETDFMSK-UHFFFAOYSA-M
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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.38, ALogP 3.95, HBA 2, HBD 0, PSA 13.11, QED 0.72
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CSc3nnc4sc5ccccc5n34)c2C)no1
InChIKey: WCUWBZKVYJQNDE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.52, ALogP 4.62, HBA 9, HBD 0, PSA 78.22, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)cc1
InChIKey: SFHXNTMJJBVWLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.52, ALogP 2.95, HBA 7, HBD 1, PSA 73.22, QED 0.6
Compound (SMILES): CCCCCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C
InChIKey: ARCSNHKTZYTSBF-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 378.47, ALogP 4.73, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1
InChIKey: AXGLHZJIPFXMSD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.51, ALogP 3.43, HBA 5, HBD 2, PSA 100.51, QED 0.45
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: LMMIENATFTZTGH-UDWIEESQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.9, ALogP 4.11, HBA 5, HBD 2, PSA 108.71, QED 0.42
Compound (SMILES): COc1ccccc1CNCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIKey: XHQKQZPAVNQFNU-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 466, ALogP 3.64, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1ccncc1
InChIKey: NZTFKOHUTXYYJC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.29, ALogP 2.06, HBA 5, HBD 1, PSA 67.77, QED 0.9
Compound (SMILES): Cc1ccc(-n2ncc3c(O)nc(SCC(=O)N4CCN(c5ccccc5)CC4)nc32)cc1
InChIKey: VLJTYWWJXKBVDB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.56, ALogP 3.27, HBA 8, HBD 1, PSA 87.38, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IPSJJARAPXWWOF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 413.39, ALogP 1.18, HBA 7, HBD 2, PSA 144.71, QED 0.27
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(\CCC(=O)O)c1nc2ccccc2s1
InChIKey: QKDDXRRNAOILJE-WYMLVPIESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.92, ALogP 5.99, HBA 5, HBD 1, PSA 68.01, QED 0.4
Compound (SMILES): O=C1NC(=O)N(CC2CCCO2)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: IMJCKBGLICSZHH-ZSOIEALJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.35, ALogP 1.81, HBA 4, HBD 2, PSA 91.5, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3cccc(OC)c3)nc2c1
InChIKey: XIXZTNZBQZJIHI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.38, ALogP 3.37, HBA 6, HBD 1, PSA 81.43, QED 0.77
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)SC(N(c2ccccc2)c2ccccc2)=N1
InChIKey: WBGDAEALUNLTLQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.91, ALogP 6.24, HBA 3, HBD 0, PSA 32.67, QED 0.53
Compound (SMILES): Cc1ccc(CN2C(=O)N/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1
InChIKey: ADUPOEUAVVWFLO-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.42, ALogP 2.28, HBA 5, HBD 1, PSA 76.34, QED 0.56
Compound (SMILES): Cc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccncc4)C3C2=O)c(C)c1
InChIKey: FVAZHGFOSSHRCS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.45, ALogP 3.75, HBA 5, HBD 0, PSA 62.74, QED 0.63
Compound (SMILES): Cc1ccc(C)c(CSc2nnc(-c3cccnc3)o2)c1
InChIKey: RMMCKEVEQQHBQD-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 297.38, ALogP 4.04, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CCCCCSc1cc(OC)c(CCN(C)C)cc1OC.O=C(O)/C=C\C(=O)O
InChIKey: DSJJTMFUKPMHAG-BTJKTKAUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.49, ALogP 4.09, HBA 4, HBD 0, PSA 21.7, QED 0.48
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCOCC2)c1
InChIKey: PGRPJSQIVUPLDI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.39, ALogP 1.29, HBA 6, HBD 1, PSA 77.1, QED 0.65
Compound (SMILES): O=C(c1ccc2nc(Cc3cccc(Cl)c3)oc2c1)N1CCOCC1
InChIKey: OWJKLKFUSVSQIU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.81, ALogP 3.54, HBA 4, HBD 0, PSA 55.57, QED 0.72
Compound (SMILES): O=c1c(Cl)c(N2CCOCC2)cnn1-c1nc2ccccc2[nH]1
InChIKey: SQKGUQCANSZREN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.76, ALogP 1.6, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VTFIRFJGFVGUQW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.39, ALogP 3.44, HBA 5, HBD 1, PSA 56.79, QED 0.87
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Oc3ccc4c(c3)OCO4)nc2n1
InChIKey: NOBZHCRXKZWYRV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.29, ALogP 1.69, HBA 8, HBD 0, PSA 87.84, QED 0.53
Compound (SMILES): Oc1nc([S-])nc2sc3c(c12)CCCC3.[K+]
InChIKey: FZJWHXFAHJGLAZ-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 238.34, ALogP 2.56, HBA 5, HBD 2, PSA 46.01, QED 0.55
Compound (SMILES): CCOc1ccc(/C=C/[N+](=O)[O-])c2ccccc12
InChIKey: SHTYEDHRCHTDDY-MDZDMXLPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.26, ALogP 3.49, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccccn1
InChIKey: YZBNMXSFXPCUPG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 223.3, ALogP 1.55, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)ccc1OC)C2
InChIKey: IKBBKSAKWKREEY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.38, ALogP 3.04, HBA 5, HBD 1, PSA 77.62, QED 0.86
Compound (SMILES): COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N
InChIKey: ACIZZXXGRGTORB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.4, ALogP 4.15, HBA 6, HBD 0, PSA 76.12, QED 0.51
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3cc(C)cc(C)c3)C(=N)N2O1
InChIKey: YEGGYOHIXFAKCM-CUVVSLBBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.44, ALogP 3.63, HBA 5, HBD 1, PSA 79.91, QED 0.79
Compound (SMILES): CC1Sc2ccc(Cl)cc2-c2nc(N)ncc21
InChIKey: IRMOVYCOOYNMIP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.75, ALogP 3.55, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): COc1cc(C(=O)Nc2nc(C)c(Cc3ccc4c(c3)OCO4)s2)cc(OC)c1OC
InChIKey: JAUWURZCRYTUQJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.49, ALogP 4.05, HBA 8, HBD 1, PSA 88.14, QED 0.59
Compound (SMILES): CC(=O)OC1C(N2CCCCC2)c2c(ccc(/C=C/C(=O)N3CCCCC3)c2O)OC1(C)C
InChIKey: FRDWBYRDTKNHAO-ACCUITESSA-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 456.58, ALogP 4.05, HBA 6, HBD 1, PSA 79.31, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)CC1
InChIKey: SQHIYOLMMYPVTR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 462.6, ALogP 3.09, HBA 7, HBD 1, PSA 91.84, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1c(O)c2c(n(Cc3ccccc3)c1=O)CCCC2
InChIKey: VAHFZNMXSLTYPU-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 392.43, ALogP 3.87, HBA 4, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)Cc2cccs2)n1
InChIKey: RYBMRPOBGISAQR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.4, ALogP 2.49, HBA 6, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccccc1
InChIKey: VQDKSJMDSZZJER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.38, ALogP 3.72, HBA 5, HBD 0, PSA 65.49, QED 0.78
Compound (SMILES): CN(C)c1ccc(NC(S)=NCC2CCCO2)cc1
InChIKey: XKWWXQRVBNYOAD-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  14300 nM (pChEMBL 4.84499979019165)
Descriptors: MW 279.41, ALogP 2.63, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(Br)o2)cn1
InChIKey: YGXULFNDLNZEOT-GQCTYLIASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.15, ALogP 3.1, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): COc1ccccc1CCNC(=O)c1nc(-c2cccs2)no1
InChIKey: HYTDFXCEQBRDMT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.38, ALogP 2.78, HBA 6, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): O=C(CCl)NC(Cc1ccccc1)c1ccccc1
InChIKey: JBFGAYHXKQXCTD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 17135 nM (pChEMBL 4.769999980926514)
Descriptors: MW 273.76, ALogP 3.33, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccc(OC)cc3)SC2)c1C
InChIKey: DLAUFVWDUNOOOP-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 372.49, ALogP 3.68, HBA 7, HBD 1, PSA 60.14, QED 0.84
Compound (SMILES): O=c1n(Cc2ccccc2Cl)c2sc3c(c2c2ncnn12)CCCC3
InChIKey: CXMQSCNDPBVQEJ-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 370.87, ALogP 3.69, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): O=C(Cc1cccs1)NCCn1ccc2ccccc21
InChIKey: CKFULYHCDPCEHL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.38, ALogP 3.06, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1
InChIKey: DOUGSUVYRJCTGN-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 267.33, ALogP 3.51, HBA 4, HBD 0, PSA 53.06, QED 0.84
Compound (SMILES): O=C(/C=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1
InChIKey: AKSPAGGQQDAQEH-ALCCZGGFSA-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 328.32, ALogP 2.73, HBA 5, HBD 0, PSA 85.82, QED 0.49
Compound (SMILES): CC(C)c1ccccc1NC(=O)CNCCc1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: ZYGWCXBDSDJJKR-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 364.41, ALogP 4.6, HBA 2, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ncccc24)C3=O)cc1
InChIKey: QDJKPFAUXINJBJ-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 450.45, ALogP 4.38, HBA 6, HBD 0, PSA 93.64, QED 0.25
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1cccn1CCOc1ccccc1Cl
InChIKey: HJQSWDZQPUOCLG-GHRIWEEISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.86, ALogP 3.48, HBA 6, HBD 1, PSA 93.78, QED 0.45
Compound (SMILES): CSc1ccc(-c2nc(CSCC(=O)NCCCN3CCOCC3)c(C)o2)cc1
InChIKey: PASCWUKKLWAIFY-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 435.62, ALogP 3.44, HBA 7, HBD 1, PSA 67.6, QED 0.45
Compound (SMILES): Cc1ccc(C#CC(C)(O)C(C)(C)C)cn1
InChIKey: CJVPITOXSQRPMF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 217.31, ALogP 2.54, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(NC(=O)OCc3ccc(F)cc3)sc21
InChIKey: GZHBVHDXEFDKJL-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 373.33, ALogP 4.54, HBA 5, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): O=C(COC(=O)C1CC1)NC(=O)NCc1ccccc1
InChIKey: PQHYKGGZJDBCMW-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 276.29, ALogP 0.97, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): Cc1c(C(=O)OCc2nc(O)c3c(-c4ccccc4)csc3n2)cccc1[N+](=O)[O-]
InChIKey: VJKAIFNOJRFTRP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.43, ALogP 4.64, HBA 8, HBD 1, PSA 115.45, QED 0.28
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCC(=O)N(C)C
InChIKey: KUNGAXOKBRMEKE-GQCTYLIASA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 476.32, ALogP 3.59, HBA 6, HBD 0, PSA 74.3, QED 0.45