lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)CN(C)S(=O)(=O)c2cccc(Cl)c2)no1
InChIKey: CCOUHNOYWFSMJH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.79, ALogP 1.9, HBA 5, HBD 1, PSA 92.51, QED 0.89
Compound (SMILES): Cc1nc2ccc(NC(=O)C3COc4ccccc4O3)cc2s1
InChIKey: DFCWYKDKUUGVCF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.38, ALogP 3.38, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): O=C(Nc1nsc(-c2ccccc2)n1)c1cccs1
InChIKey: DUCAOMWMESCFAG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.37, ALogP 3.52, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2c(ccc3ccccc32)s1
InChIKey: GUAHYFKDIIHKAG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.43, ALogP 4.69, HBA 4, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1O
InChIKey: RNNZFHRPUOSPBW-NVNXTCNLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1830 nM (pChEMBL 5.73799991607666)
Descriptors: MW 399.38, ALogP 2.98, HBA 7, HBD 2, PSA 129.85, QED 0.34
Compound (SMILES): COc1ccccc1C1C=C(c2ccc(Br)cc2)Nc2nc(NS(C)(=O)=O)nn21
InChIKey: ZMDSQFYXDMVTHZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 6250 nM (pChEMBL 5.203999996185303)
Descriptors: MW 476.36, ALogP 3.48, HBA 7, HBD 2, PSA 98.14, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cccc(Br)c2)o1
InChIKey: LTBWQGPISGZOQU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6668 nM (pChEMBL 5.179999828338623)
Descriptors: MW 442.27, ALogP 4.72, HBA 5, HBD 1, PSA 83.89, QED 0.58
Compound (SMILES): CC1=CC(=C2N=C(c3ccccc3)OC2=O)C=C(C)O1
InChIKey: DOCUFZCCVXXBFX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.28, ALogP 3.08, HBA 4, HBD 0, PSA 47.89, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/C=C\c2ccccc2)C(=O)NCc2ccco2)cc1
InChIKey: VZVSMDNIXJOMNE-ZAOLTVOBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 386.45, ALogP 4.23, HBA 3, HBD 2, PSA 71.34, QED 0.47
Compound (SMILES): O=C(COc1ccccc1)NC(=S)N1CCc2ccccc21
InChIKey: LWJFMESFTFRMBE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.39, ALogP 2.53, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cc1sc2nc(SCC(=O)NCc3ccco3)n(CCc3ccccc3)c(=O)c2c1C
InChIKey: VGPBMWWSQZRDQR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 453.59, ALogP 4.32, HBA 7, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N(C)C)n(C)c3nc12
InChIKey: XWOWIEZKHDMQNX-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 284.32, ALogP 1.2, HBA 5, HBD 0, PSA 59.61, QED 0.67
Compound (SMILES): O=C(NCc1nnc2c3ccccc3c(-c3ccccc3)nn12)c1ccc(Cl)cc1
InChIKey: AGOMNVPFWJLPBP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 413.87, ALogP 4.53, HBA 5, HBD 1, PSA 72.18, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3cccc4cccnc34)n2)o1
InChIKey: IXVBBXYOSPEESJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.34, ALogP 2.43, HBA 7, HBD 1, PSA 98.73, QED 0.62
Compound (SMILES): COCCCNc1nc2c(-c3cccc(C)c3)nnn2c2ccccc12
InChIKey: USRFQULTKPLWCB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.42, ALogP 3.7, HBA 6, HBD 1, PSA 64.34, QED 0.54
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: HVGZXMKHPDYZBL-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 453.59, ALogP 4.42, HBA 5, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccco1
InChIKey: ZCCQIKZYJDXCIW-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 305.29, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.62
Compound (SMILES): O=C(C1CC1)N(CCc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: HUZQYLRHKJKTLB-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 347.42, ALogP 3.32, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccc(F)c(Cl)c2)o1
InChIKey: BHVSGSVKJPBFEW-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 322.75, ALogP 4.45, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccccc1O)c1ccccc1Cl
InChIKey: UBHWERFNYHOEMJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.77, ALogP 3.17, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)Nc3sccc3C#N)nc2c1
InChIKey: GMICJYWRBUKYCK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.58, ALogP 3.31, HBA 7, HBD 3, PSA 127.74, QED 0.34
Compound (SMILES): CN1CCN(C(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1
InChIKey: ZEGIJHAYNYJTLA-QINSGFPZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.96, ALogP 2.71, HBA 5, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CCC(C)NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1
InChIKey: GQAMUJDYCYMDEK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.51, ALogP 2.67, HBA 8, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): CCN(Cc1ccncc1)Cc1c(O)ccc2cc(Br)ccc12
InChIKey: XBBOZKIAAHNROQ-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 371.28, ALogP 4.73, HBA 3, HBD 1, PSA 36.36, QED 0.7
Compound (SMILES): CN(C)c1ccc(/C=C(\Cl)c2nc3ccccc3s2)cc1
InChIKey: BPNAJKNVRHHMDG-KAMYIIQDSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.84, ALogP 5.1, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): COc1cc(O)c(C(CCN2CCCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: CBKINESZAJBQJQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.52, ALogP 4.09, HBA 5, HBD 1, PSA 45.17, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(Oc2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1
InChIKey: JWGDLGZRBPLFBT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.51, ALogP 3.52, HBA 8, HBD 1, PSA 92.45, QED 0.57
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(C)o2)N(C)C1=S
InChIKey: MXSASFSJBJSLDO-YFHOEESVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.32, ALogP 2.01, HBA 3, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C(c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: ROEMIQNOLRKYIG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.59, ALogP 2.47, HBA 8, HBD 2, PSA 113.66, QED 0.49
Compound (SMILES): c1csc(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: XKFMDXZXOWHIOX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 247.32, ALogP 2.04, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: XIMVMSLMNWMUJA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.6, ALogP 1.21, HBA 8, HBD 0, PSA 99.18, QED 0.64
Compound (SMILES): O=C(CCCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: HMNVVWRWNJNZDC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.6, ALogP 3.21, HBA 6, HBD 0, PSA 70.58, QED 0.6
Compound (SMILES): CC1CCCN(c2nc3ccsc3c(=O)s2)C1
InChIKey: TXFLAQKJWVFTOH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.39, ALogP 2.95, HBA 5, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): COC(=O)c1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1
InChIKey: RKXKASKAYKVXIN-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 442.54, ALogP 5.75, HBA 5, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: BHFWQQBHYVGVHX-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 470.55, ALogP 3.35, HBA 6, HBD 2, PSA 121.46, QED 0.49
Compound (SMILES): N#Cc1c(NCCCO)nc(-c2ccco2)c2c1CCCC2
InChIKey: HSNPUHXGLVDAAL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2924 nM (pChEMBL 5.53000020980835)
Descriptors: MW 297.36, ALogP 2.89, HBA 5, HBD 2, PSA 82.08, QED 0.83
Compound (SMILES): COCCOC(=O)c1[nH]c2c(c1C)C(=O)C(C(=O)OC)C(C)C2
InChIKey: ANUJABXYVZIPGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 1.29, HBA 6, HBD 1, PSA 94.69, QED 0.5
Compound (SMILES): CCCCn1c(=O)nc2n(-c3ccccc3)c3ccccc3cc-2c1=O
InChIKey: KQDKCMGRJYFVSD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.4, ALogP 3.45, HBA 5, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1
InChIKey: SBMGYJWFXRUVER-JYRVWZFOSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 296.28, ALogP 2.25, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: BWBFBUYLKQEPPT-LFYBBSHMSA-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 359.88, ALogP 3.93, HBA 3, HBD 2, PSA 44.37, QED 0.64
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIKey: JQLDJDANXLWMET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.4, ALogP 4.29, HBA 7, HBD 1, PSA 102.95, QED 0.37
Compound (SMILES): CC(=O)N(CCC(c1ccco1)C(C)C)Cc1ccc(Cl)cc1
InChIKey: HWMOIDSUNSVYSQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.86, ALogP 5.11, HBA 2, HBD 0, PSA 33.45, QED 0.7
Compound (SMILES): COc1cc2nc(Nc3ccc(C)c(C)c3)nc(N)c2cc1OC
InChIKey: SDANCVKNDHKHSF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.38, ALogP 3.59, HBA 6, HBD 2, PSA 82.29, QED 0.76
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: UJHCOWJYLLGOPD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.45, ALogP 3.83, HBA 8, HBD 2, PSA 117.49, QED 0.5
Compound (SMILES): CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O
InChIKey: GIAXKDQKAAVVLZ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 522.58, ALogP 2.27, HBA 6, HBD 2, PSA 125.12, QED 0.48
Compound (SMILES): O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccc(F)cc1
InChIKey: FEBHZDLEWWNETR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.4, ALogP 3.46, HBA 6, HBD 1, PSA 97.19, QED 0.5
Compound (SMILES): CC(C)(C)c1cnnn1-c1ccc(C(=O)CCl)cc1
InChIKey: JXKMRHFSMKUTTP-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 277.76, ALogP 2.99, HBA 4, HBD 0, PSA 47.78, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1
InChIKey: WNMYWKYVLNNOFF-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 440.98, ALogP 4, HBA 7, HBD 0, PSA 59.31, QED 0.6
Compound (SMILES): CCN(CCO)c1ccc(N/C=C2\C(=O)NC(=S)N(C)C2=O)cc1
InChIKey: ZHPCJTWSSRYJIR-JLHYYAGUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.43, ALogP 0.67, HBA 6, HBD 3, PSA 84.91, QED 0.4
Compound (SMILES): CCOc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1
InChIKey: LAZKHPXNAKRMSI-LFIBNONCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.49, ALogP 4.04, HBA 5, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cccs2)c1C(N)=O
InChIKey: DCXJOKQPDHTDON-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 294.4, ALogP 3.03, HBA 4, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: QPQKUYVSJWQSDY-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 197.24, ALogP 3.68, HBA 3, HBD 1, PSA 50.74, QED 0.58
Compound (SMILES): Cc1ccc(C)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1
InChIKey: SBUZRPHSJBKVMF-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 310.4, ALogP 3.01, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccccc2N2CCCCC2)c1
InChIKey: DKFDCHYVRSKAQJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.42, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCCSC1=N/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)S1
InChIKey: BIMFVHRQXBNIQS-VURMDHGXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.35, ALogP 3.3, HBA 7, HBD 0, PSA 85.71, QED 0.48
Compound (SMILES): Br.c1ccc(-c2ccc(-c3cn4c(n3)CCC4)cc2)cc1
InChIKey: MUAXFPRZSGVOEH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.34, ALogP 4.16, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCCSc1nnc2nc3c(nn12)c1ccccc1n3C
InChIKey: VGUXISDNHWIMSC-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 76583 nM (pChEMBL 4.119999885559082)
Descriptors: MW 298.38, ALogP 2.67, HBA 7, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): CCCCNC(=O)c1sc(=S)n(-c2ccccc2OC)c1N
InChIKey: MJFHXHLEEUQPNU-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 337.47, ALogP 3.39, HBA 6, HBD 2, PSA 69.28, QED 0.63
Compound (SMILES): Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIKey: KOWOSJMALIRPQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 460.54, ALogP 2.39, HBA 9, HBD 0, PSA 114.47, QED 0.41
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc2c(c1)OCO2
InChIKey: QGYZAWCNJCDUSE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.87, ALogP 5.6, HBA 5, HBD 1, PSA 60.45, QED 0.48
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCc1ccc(F)cc1
InChIKey: BINUMOPTLUZTGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.26, ALogP 3.56, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2cccs2)c1
InChIKey: VSKICAQVTKOVTO-BQYQJAHWSA-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 271.34, ALogP 3.6, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): COc1cccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)c1O
InChIKey: XCGXKGFYNQCIBP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.45, ALogP 2.76, HBA 7, HBD 2, PSA 79.74, QED 0.68
Compound (SMILES): Cc1ccc2cc(C3C(C#N)=C(N)Oc4c3ccc3cccnc43)c(O)nc2c1
InChIKey: KZLQPKLIQJAUOZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.41, ALogP 4.02, HBA 6, HBD 2, PSA 105.05, QED 0.52
Compound (SMILES): COc1cccc(OCC(=O)Nc2ccccc2C(N)=O)c1
InChIKey: AGCXEVKTJDFEIW-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 300.31, ALogP 1.81, HBA 4, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccccc3)C2=O)c1
InChIKey: WYMGWKSXJRAELN-XSFVSMFZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 385.42, ALogP 3.76, HBA 4, HBD 1, PSA 71.41, QED 0.55
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N(C)c2ccccc2)cc1
InChIKey: REHIRLWIZZMGLP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.48, ALogP 4.99, HBA 6, HBD 0, PSA 74.57, QED 0.4
Compound (SMILES): Cc1ccc(C)c(-n2c(S)nnc2-c2csc(C)c2)c1
InChIKey: NMGABPFUTHIZLC-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 301.44, ALogP 4.21, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)NCc4ccco4)cnc32)cc1C
InChIKey: MHDDMJBRJRIJFG-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 377.4, ALogP 2.11, HBA 7, HBD 1, PSA 94.95, QED 0.57
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(\C)NC(Cc2c[nH]c3ccccc23)C(=O)OC)C1=O
InChIKey: QTRDZROVMFGFMI-AQTBWJFISA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.47, ALogP 1.99, HBA 6, HBD 3, PSA 120.6, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(C)[n+]1C.[I-]
InChIKey: QWDKLEHPVZZEOV-UHFFFAOYSA-M
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 167.19, ALogP 1.04, HBA 2, HBD 0, PSA 47.02, QED 0.36
Compound (SMILES): COCCCNC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)c(OC)c1
InChIKey: UQSBRAGKGUPTES-MDWZMJQESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4750.87 nM (pChEMBL 5.320000171661377)
Descriptors: MW 348.36, ALogP 1.22, HBA 6, HBD 2, PSA 117.88, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: SWXVTPFMCSJUME-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 391.91, ALogP 5.35, HBA 5, HBD 1, PSA 55.11, QED 0.51
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DUPRNXBIFIDXQG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 3.49, HBA 7, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCc1ccccc1
InChIKey: DEWWZDHBLPFWGY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.98, ALogP 2.64, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1cccc(F)c1
InChIKey: YUABJWJOGRBOLS-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 369.38, ALogP 4.53, HBA 5, HBD 1, PSA 85.13, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)nc2ccccc2c1-c1ccccc1.Cl
InChIKey: UFKAZZDNVNYYJH-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 291.35, ALogP 4.39, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): CC(C)(C)c1nnc(N=C(S)Nc2ccccc2)s1
InChIKey: DAIZSDINGBOXEC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 292.43, ALogP 3.87, HBA 4, HBD 2, PSA 50.17, QED 0.5
Compound (SMILES): O=C(Nc1nnc(-c2cccnc2)o1)c1cccc(Cl)c1
InChIKey: QPPOTWCKNUADRF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.71, ALogP 3.04, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(NC1CC1)c1cccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)c1
InChIKey: WMRSBWNPYOETMB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.43, ALogP 3.55, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): CN(C)c1ccnc(Oc2ccc(Cl)cc2)c1C#N
InChIKey: DIKNWBKZSAJDIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.72, ALogP 3.46, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): CCc1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)s1
InChIKey: PLLGEZOJAVPRJN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.53, ALogP 3.35, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)n(C)c3nc12
InChIKey: UJBRRGUQDYTTLV-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 419.44, ALogP 1.69, HBA 7, HBD 0, PSA 93.06, QED 0.49
Compound (SMILES): COc1ccc(-c2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: YWLVCZANHNKSDY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 415.31, ALogP 4.89, HBA 5, HBD 0, PSA 52.08, QED 0.33
Compound (SMILES): Cl.O=C(CCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: GMNLYMNZAZXKBT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.39, ALogP 3.09, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)s1
InChIKey: UAGCIHQTIFQPPO-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 465.56, ALogP 3.17, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1)c1ccco1
InChIKey: CGJDYGOEQBTHDF-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  2360 nM (pChEMBL 5.626999855041504)
Descriptors: MW 418.49, ALogP 4.39, HBA 4, HBD 1, PSA 71.78, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: OVDITOBSSBFBGX-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 375.45, ALogP 4.4, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: MJRMHIGKPHYMAU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.47, ALogP 3.45, HBA 4, HBD 3, PSA 75.61, QED 0.28
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: FSWUAQZEVKOTLN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.55, ALogP 2.72, HBA 6, HBD 1, PSA 93.51, QED 0.66
Compound (SMILES): Cc1cc(C)n2ncc(S(=O)(=O)c3ccccc3)c2n1
InChIKey: DERQCQDVQZMDRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production after 2 hrs
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 287.34, ALogP 2.18, HBA 5, HBD 0, PSA 64.33, QED 0.72
Compound (SMILES): OC1=C2Sc3ccccc3N=C2CCC1
InChIKey: XJXYLZFUETZNSH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 217.29, ALogP 3.82, HBA 3, HBD 1, PSA 32.59, QED 0.72