lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(Nc1ccc(Br)cc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIKey: LAMJXNKMRSGCNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.82, ALogP 5.05, HBA 2, HBD 2, PSA 27.3, QED 0.65
Compound (SMILES): O=C(CN1C(=O)C2CCCCC2C1=O)Nc1nc(-c2ccccn2)cs1
InChIKey: ZGBLMESKSPROLP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  15959 nM (pChEMBL 4.796999931335449)
Descriptors: MW 370.43, ALogP 2.32, HBA 6, HBD 1, PSA 92.26, QED 0.83
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: YEWYWWRBZDDFMO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 3.71, HBA 6, HBD 1, PSA 94.22, QED 0.63
Compound (SMILES): Sc1n[nH]c(-c2ccco2)n1
InChIKey: PQFBWTHPDGFZBD-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 11030 nM (pChEMBL 4.960000038146973)
Descriptors: MW 167.19, ALogP 1.35, HBA 4, HBD 2, PSA 54.71, QED 0.63
Compound (SMILES): C=CCn1c(O)c(CN2CCOCC2)c(C)c(C#N)c1=O
InChIKey: UJALSDYECBSPMG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 289.34, ALogP 0.75, HBA 6, HBD 1, PSA 78.49, QED 0.83
Compound (SMILES): CC(=O)Nc1nc2ccc(Br)cc2s1
InChIKey: YVCKQTVKWZSELH-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.14, ALogP 3.02, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCc4ccco4)oc3nc2c1
InChIKey: CCQYIEMTDOKCJS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 322.32, ALogP 3.51, HBA 5, HBD 1, PSA 77.5, QED 0.62
Compound (SMILES): CCOC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccccc1
InChIKey: WUSGLHPQYXIUHS-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 439.54, ALogP 2.94, HBA 8, HBD 0, PSA 73.66, QED 0.32
Compound (SMILES): CN1C(=O)C(Cl)(Cl)C(=O)c2ccccc21
InChIKey: CWHVPZVGWJBXIF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 244.08, ALogP 2.02, HBA 2, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): Cc1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIKey: FCBWSZQDQYVMJC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.44, ALogP 2.8, HBA 6, HBD 1, PSA 65.59, QED 0.72
Compound (SMILES): Brc1ccc(-c2noc(-c3ccccc3)n2)o1
InChIKey: MFTLYVBFNAAAHY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.1, ALogP 3.76, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): Cc1ccc(N(C(C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1
InChIKey: VQQQIIXVNLNCTK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.97, ALogP 5.23, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
InChIKey: IHGDBIIOKIOQQL-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 462.55, ALogP 4.3, HBA 9, HBD 1, PSA 102.33, QED 0.39
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)N(Cc1ccco1)C1CCCCC1
InChIKey: YDHSXZKRPNZZCS-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 391.47, ALogP 4.4, HBA 5, HBD 0, PSA 60.5, QED 0.65
Compound (SMILES): CC1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)CC(C)O1
InChIKey: KJEFGOOESDWVPD-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 452.34, ALogP 2.4, HBA 8, HBD 0, PSA 74.29, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCN(C)C2
InChIKey: AFKBJYYIXJBBNK-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.56, ALogP 2.8, HBA 9, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): CCc1nn(-c2ccccc2)c2c1-c1cc(OC)c(OC)cc1C1(N2)C(=O)Nc2ccccc21
InChIKey: NYDVTFYIJKDPEM-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.51, ALogP 4.74, HBA 6, HBD 2, PSA 77.41, QED 0.47
Compound (SMILES): Cc1nc(-c2ccccn2)nc(S)c1Cl
InChIKey: OMVHUYAQBLWYAA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 237.72, ALogP 2.79, HBA 4, HBD 1, PSA 38.67, QED 0.61
Compound (SMILES): CC1Cc2ccccc2N1C(=S)NC(=O)c1ccco1
InChIKey: JZDMADFZMXFNLP-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 286.36, ALogP 2.75, HBA 3, HBD 1, PSA 45.48, QED 0.82
Compound (SMILES): O=C(CCc1ccc(CCC(=O)c2cccs2)s1)c1cccs1
InChIKey: DCONDLFUVWVUOB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.52, ALogP 5.5, HBA 5, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): COc1cc(O)c(NC(C)=O)c2nonc12
InChIKey: LNKXBAAURKRSQC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 223.19, ALogP 0.9, HBA 6, HBD 2, PSA 97.48, QED 0.73
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCc4cccnc4)oc3nc2c1
InChIKey: OKUOVCIWUHICLI-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 333.35, ALogP 3.31, HBA 5, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): c1ccc2c(COn3nnc4ccccc43)cccc2c1
InChIKey: LABYLHDKTXLLHI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.31, ALogP 3.21, HBA 4, HBD 0, PSA 39.94, QED 0.58
Compound (SMILES): CCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O
InChIKey: MNICAKKRMSFVFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.34, ALogP 3.65, HBA 3, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2cccs2)c1
InChIKey: WZHFWVSXYGJGNI-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 396.42, ALogP 3.84, HBA 7, HBD 1, PSA 92.87, QED 0.66
Compound (SMILES): Clc1ccc2nc(N3CCNCC3)nc(-c3ccccc3)c2c1
InChIKey: UQUXFXRMNTUFQA-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 324.82, ALogP 3.36, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)cc(Cl)c1OCC(=O)NC(C)(C)C
InChIKey: FZLWTEVTMJNVEP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.91, ALogP 3.84, HBA 6, HBD 4, PSA 108.5, QED 0.45
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)n1
InChIKey: HBUXXZHNMJRZHR-VMPITWQZSA-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 435.99, ALogP 4.76, HBA 8, HBD 1, PSA 80.66, QED 0.33
Compound (SMILES): CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccccc2)c1NCc1ccccc1
InChIKey: RWRNEPPQPQYAHI-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 399.47, ALogP 3.22, HBA 7, HBD 1, PSA 90.29, QED 0.61
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIKey: HMGSDRPMQHCLAL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.55, ALogP 2.98, HBA 4, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): Cn1c2ccc(Cl)cc2c2nc3ccccc3nc21
InChIKey: NXJNINUNSFIGJN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.72, ALogP 3.93, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): O=C(CSc1nccn1-c1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1
InChIKey: ANNWRJXOLOYOMV-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 432.25, ALogP 5.57, HBA 5, HBD 0, PSA 47.78, QED 0.39
Compound (SMILES): COc1ccc(CN2C(=O)c3cccnc3C2Nc2cc(Cl)c(OC)cc2OC)cc1
InChIKey: ANPZRIIPBPENIC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.9, ALogP 4.53, HBA 6, HBD 1, PSA 72.92, QED 0.58
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C)C2
InChIKey: VCOFQHYEUCQCLG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.46, ALogP 1.93, HBA 6, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): O=C(O)c1ccc(CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1
InChIKey: YXEQVFLGSOQPJN-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.27, ALogP 4.95, HBA 6, HBD 1, PSA 85.45, QED 0.55
Compound (SMILES): Cn1c(NNC(=O)c2c(F)cccc2F)cc(=O)n(C)c1=O
InChIKey: QVONDIKDXJVFGF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 310.26, ALogP 0.12, HBA 6, HBD 2, PSA 85.13, QED 0.79
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccs1)c1ccco1
InChIKey: AYHGIEHEFRUORL-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 295.35, ALogP 1.29, HBA 5, HBD 3, PSA 83.37, QED 0.57
Compound (SMILES): S=C(NCCCN1CCOCC1)Nc1ccc(Nc2ccccc2)cc1
InChIKey: PWJIARCICKAGLC-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 370.52, ALogP 3.44, HBA 4, HBD 3, PSA 48.56, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(OC)c(Cn3nc(C)cc3C)c1)C2=O
InChIKey: CPQCZJVJAXSKOM-UDWIEESQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.49, ALogP 4.78, HBA 5, HBD 0, PSA 53.35, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: MPANMNYYLHLTCW-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 490.54, ALogP 2.01, HBA 8, HBD 1, PSA 131.32, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc2nc(C(F)(F)F)nc(O)c2c1
InChIKey: OBBHPRQRZBYBHN-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 286.21, ALogP 2.53, HBA 5, HBD 1, PSA 72.31, QED 0.86
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: JIGPFXZXYSFAGH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.55, ALogP 3.11, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): COc1ccc(NC(S)=NCC2CCN(c3ccc(OC)cc3)C2)cc1
InChIKey: GPUHIRSALCEOGX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.51, ALogP 3.93, HBA 4, HBD 2, PSA 46.09, QED 0.46
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1/C=C1\NC(=S)NC1=O
InChIKey: XZPAODOSZXXBRT-GHXNOFRVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.82, ALogP 2.24, HBA 4, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): COC1=C(Nc2ccccc2OC)C(=O)c2ccccc2C1=O
InChIKey: DZDNYTAFVNOKBX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.32, ALogP 3.04, HBA 5, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1
InChIKey: DNKNZUXEZMQUKQ-XMHGGMMESA-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 333.44, ALogP 3.76, HBA 3, HBD 1, PSA 56.13, QED 0.62
Compound (SMILES): Cc1ccccc1NCc1ccccc1O.Cl
InChIKey: OGKAPFPJRYURFT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: JTMQGPLGCCHGPD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 505.43, ALogP 6.04, HBA 4, HBD 3, PSA 90.54, QED 0.38
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C)c1C
InChIKey: RJAXESYJTSFTLQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.46, ALogP 3.54, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCCCC(CC)C(=O)Oc1ccc(O)c(C(C)(C)C)c1
InChIKey: AUQPRLDEZMUMIZ-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 = 2891 nM (pChEMBL 5.539999961853027)
Descriptors: MW 292.42, ALogP 4.81, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): O=C(c1coc(=O)c(Br)c1)N1CCOCC1
InChIKey: FNUVJTCGUJKSEQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 12070 nM (pChEMBL 4.920000076293945)
Descriptors: MW 288.1, ALogP 0.87, HBA 4, HBD 0, PSA 59.75, QED 0.77
Compound (SMILES): Cc1cccc(OCCN2CSC(=S)N(C)C2)c1
InChIKey: GGIWGCBBDSETJD-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 282.43, ALogP 2.55, HBA 4, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): O=C(CCn1nnc2ccccc21)Nc1nnc(Cc2ccccc2)s1
InChIKey: PAEIGPLFPKGLNK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.43, ALogP 2.9, HBA 7, HBD 1, PSA 85.59, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1
InChIKey: OCSHCMVAQDCYOQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 524.6, ALogP 5.05, HBA 9, HBD 1, PSA 131.25, QED 0.32
Compound (SMILES): Cc1ccsc1C=C1C(=O)c2ccccc2C1=O
InChIKey: DGJMRTAIJBODEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.31, ALogP 3.52, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: YSPNDOLGAADMRD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.01, ALogP 5.61, HBA 6, HBD 1, PSA 103.56, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1
InChIKey: DJBLSQCVELBQEJ-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 472.55, ALogP 2.87, HBA 7, HBD 1, PSA 111.45, QED 0.56
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccncc1
InChIKey: ZLBHFZQVKBEODZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.64, ALogP 5.84, HBA 8, HBD 1, PSA 85.59, QED 0.21
Compound (SMILES): Cc1ccc(N=C(S)Nc2cccc3cnccc23)c(C)c1
InChIKey: FETDVWAKLVFMDM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.42, ALogP 4.88, HBA 2, HBD 2, PSA 37.28, QED 0.4
Compound (SMILES): CCCCc1c(C)nn(-c2nnc3c4ccccc4n(CC)c3n2)c1C
InChIKey: YOHBRAYMFNPTAQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.45, ALogP 4.14, HBA 6, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1cccc(Cl)c1
InChIKey: IAHJGXVBYQBHOK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 8483.66 nM (pChEMBL 5.070000171661377)
Descriptors: MW 400.87, ALogP 4.4, HBA 5, HBD 1, PSA 82.48, QED 0.77
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCc2ccccc2C1
InChIKey: VUEGCYLRSGBWDK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 412.37, ALogP 4.21, HBA 5, HBD 0, PSA 63.64, QED 0.49
Compound (SMILES): CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1
InChIKey: YQLYKVRHTNDWJG-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.18, ALogP 2.66, HBA 3, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): Cn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S
InChIKey: XZONLWBDVMKZQF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.52, ALogP 1.21, HBA 11, HBD 2, PSA 107.21, QED 0.6
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: JBCIQOTXWVGRSP-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 319.77, ALogP 3.6, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): O=C(c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1)N1CCc2ccccc21
InChIKey: ITGSMOAACODUNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.5, ALogP 4.38, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): CN(C#N)c1nccc(-c2cccs2)n1
InChIKey: PYQVDTVMCOHWDL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 216.27, ALogP 2.12, HBA 5, HBD 0, PSA 52.81, QED 0.57
Compound (SMILES): CN(C)c1ccc(Nc2nc(N)c3ccccc3n2)cc1.Cl
InChIKey: QOCBEHHYUJMWGW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.35, ALogP 3.02, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCCCC2
InChIKey: CFWPKCFKGAGLIP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 463.58, ALogP 2.39, HBA 6, HBD 2, PSA 118.8, QED 0.66
Compound (SMILES): COc1cc(NC(=S)NC(=O)CC(C)C)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: ZCARGJRRNFMTCZ-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 425.51, ALogP 4.55, HBA 5, HBD 3, PSA 92.6, QED 0.5
Compound (SMILES): Oc1ccc(NCc2nnc(O)c3ccccc23)cc1
InChIKey: PYSXKNVRFQXTOT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.29, ALogP 2.65, HBA 5, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3n2)c(OC)c1OC
InChIKey: XCMSBNYSJVXYQM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 338.36, ALogP 3.51, HBA 5, HBD 1, PSA 69.68, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)n2c(N)nc3ccccc32)cc1
InChIKey: YCHRTVVATAVLJX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.29, ALogP 2.62, HBA 4, HBD 1, PSA 60.91, QED 0.72
Compound (SMILES): COc1ccc2nc(N3C(=O)/C(=C/c4ccccc4)NC3=S)sc2c1
InChIKey: YMLMTOHIXPTGLW-ZROIWOOFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.46, ALogP 3.57, HBA 5, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Cc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIKey: NCZFGNQFTLEOCR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.9, ALogP 4.72, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIKey: PBKJLIOLQBMPLC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 425.45, ALogP 2.7, HBA 7, HBD 2, PSA 105.39, QED 0.42
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(Br)s3)nc12
InChIKey: WZOVEIOCKHJDIW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 369.27, ALogP 4.38, HBA 5, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4
InChIKey: ZIKOALVITJAYKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.47, ALogP 3.31, HBA 7, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(-c3ccccn3)s2)nc1
InChIKey: NIJMGWPTVYSTCQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1
InChIKey: IIZSWUVOWLYMPQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.59, ALogP 4.65, HBA 7, HBD 2, PSA 106.35, QED 0.4
Compound (SMILES): c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCCCn4ccnc4)c23)cc1
InChIKey: YQXZBFZHTWSYND-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 474.57, ALogP 6.11, HBA 7, HBD 1, PSA 73.7, QED 0.26
Compound (SMILES): Cc1ccccc1N=C(S)NNC(=O)c1cccnc1
InChIKey: ATDSVFGESLVGQS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.36, ALogP 2.24, HBA 3, HBD 3, PSA 66.38, QED 0.34
Compound (SMILES): c1ccc(N=Nc2cn[nH]c2-c2ccco2)cc1
InChIKey: DJDSRWDJUBNKDU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.25, ALogP 4.09, HBA 4, HBD 1, PSA 66.54, QED 0.7
Compound (SMILES): Cc1c(N2C(=O)/C(=C\C3CC=CCC3)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: MKIGVKWUTCNDLG-GHRIWEEISA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.55, ALogP 4.09, HBA 6, HBD 0, PSA 47.24, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccccc2)cnc1O
InChIKey: PPAIIRSMKNKVOH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 261000 nM (pChEMBL 3.5799999237060547)
Descriptors: MW 196.21, ALogP 2.33, HBA 3, HBD 1, PSA 56.91, QED 0.76
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)CCC3)n1
InChIKey: WPEMSLLHFQQWKZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 264.37, ALogP 3.25, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZWHCMCUJSHPCFE-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 430.94, ALogP 2.59, HBA 7, HBD 1, PSA 79.16, QED 0.61
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: MYTDQMDPIURTNX-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 375.5, ALogP 4.12, HBA 4, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): Fc1ccccc1CNc1ccc(Cl)c(Cl)c1
InChIKey: ZLTRTUPFZYDHAG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 270.13, ALogP 4.74, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): c1ccc(-c2ccc(-c3nccc4ccccc34)[nH]2)cc1
InChIKey: IZYDUNMNHULGOI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.34, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2cccs2)c(O)c1
InChIKey: GMGQPJXAWKHBEW-VAWYXSNFSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 20461 nM (pChEMBL 4.690000057220459)
Descriptors: MW 456.56, ALogP 3.68, HBA 6, HBD 2, PSA 95.94, QED 0.44