lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cnccn2)cc1
InChIKey: QBOIIPXQBZTQPB-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 269.33, ALogP 2.32, HBA 6, HBD 1, PSA 56.49, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(-c3ccc(Cl)c(Cl)c3)o1)=NCC2
InChIKey: MRWNESHUWGQEMM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.28, ALogP 5.66, HBA 4, HBD 0, PSA 43.96, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O.[Na+]
InChIKey: FLBRXKAJFFYOFP-NPSQBYGWSA-M
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.51, ALogP 0.15, HBA 8, HBD 6, PSA 156.91, QED 0.37
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)C1COc2ccccc2O1
InChIKey: MPIHDUJEZFCBAB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.42, ALogP 3.51, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CCC(c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: DSLANSDNYNSJLF-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.58, ALogP 4.04, HBA 9, HBD 1, PSA 98.42, QED 0.35
Compound (SMILES): Oc1ncnc2scc(-c3ccc(-c4ccccc4)cc3)c12
InChIKey: NMKSLJKUSRSSBW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 4.73, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2CCCc2ccccc2)n(C)c1=O
InChIKey: DAWNXAMRKMGNFG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.49, ALogP 2.68, HBA 7, HBD 1, PSA 73.85, QED 0.51
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1
InChIKey: IMLRWXNCJUEBEP-VGOFMYFVSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 515.69, ALogP 4.55, HBA 7, HBD 3, PSA 113.08, QED 0.3
Compound (SMILES): CCCOc1[nH]cnc2c3cc(C)ccc3nc1-2
InChIKey: OIKXJTCLTMODOX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 241.29, ALogP 3.16, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): Cc1ccc(NNC(=O)Nc2ccc(Cl)cc2)nn1
InChIKey: IARXQYKAGGLXIZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.72, ALogP 2.59, HBA 4, HBD 3, PSA 78.94, QED 0.75
Compound (SMILES): Cc1ccc2nc(O)c(-c3nc4c(C)cccn4c3NCc3ccco3)cc2c1
InChIKey: YJYSCMCMBOFWSK-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 384.44, ALogP 5.08, HBA 6, HBD 2, PSA 75.59, QED 0.45
Compound (SMILES): CSc1ncc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cn1
InChIKey: PMPHHXZPZXBCSK-GHXNOFRVSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.41, ALogP 1.99, HBA 6, HBD 1, PSA 92.26, QED 0.39
Compound (SMILES): c1ccc(-c2noc(-c3cccc4ccccc34)n2)nc1
InChIKey: YGUDIHOQAIXIFH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67536 nM (pChEMBL 4.170000076293945)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccco1
InChIKey: HEIVIJJEKZUFAZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 236.25, ALogP 1.69, HBA 4, HBD 2, PSA 85.33, QED 0.85
Compound (SMILES): C=CCN1C(=O)/C(=C\C=C2\N(C)c3ccccc3C2(C)C)SC1=S
InChIKey: BNRSQCUOPLBUHF-RWPWKDLBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 356.52, ALogP 4.23, HBA 4, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: OHSZAONIMAVXSO-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 408.85, ALogP 3.95, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl
InChIKey: LTLCPKPWNLFQRV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.18, ALogP 2.76, HBA 4, HBD 2, PSA 96.61, QED 0.86
Compound (SMILES): N#Cc1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: QRQMJQOGTJMDSJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.83, ALogP 4.89, HBA 3, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CCc1ccccc1)Cc1ccccc1
InChIKey: AGBLCCFQXJWYBS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.47, ALogP 3.73, HBA 4, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIKey: XHRQWZDFHJPZSQ-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 346.32, ALogP 3.01, HBA 7, HBD 2, PSA 127.37, QED 0.55
Compound (SMILES): Cc1cc(C)cc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c1
InChIKey: QWBDCXYLLVKTDM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.4, ALogP 2.51, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): COc1cccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)c1
InChIKey: KIYQNRREFVVRSD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.51, ALogP 4.27, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): C=CCN(CC=C)C(=S)Nc1ccc(OC)c(OC)c1
InChIKey: LUKVYQPTFPPDHO-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.4, ALogP 3.07, HBA 3, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: OILIWRVQMGSNFW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.58, ALogP 2.16, HBA 7, HBD 1, PSA 99.26, QED 0.58
Compound (SMILES): N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccco1
InChIKey: UOYKMFLWSMZYJW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.72, ALogP 4.07, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): C=C[C@@](C)(O)CC[C@H]1[C@]2(C)CCCC(C)(C)[C@H]2CC[C@]1(C)O
InChIKey: XVULBTBTFGYVRC-LHDHZVESSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.51, ALogP 4.7, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(S)=NCCN3CCc4ccccc4C3)cc12
InChIKey: GUZKIHXGJQNCND-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.68, ALogP 4.05, HBA 5, HBD 2, PSA 47, QED 0.33
Compound (SMILES): CCn1c(SCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)nnc1-c1ccccc1
InChIKey: KAHHKZOOEZXULD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.62, ALogP 2.39, HBA 7, HBD 1, PSA 97.35, QED 0.64
Compound (SMILES): O=C(Nc1cccc(NC(=S)NC(=O)c2cccs2)c1)c1ccccc1
InChIKey: FOHIIVAKMDSIAO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.48, ALogP 4.13, HBA 4, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCC4(CC3)OCCO4)ccc1O2
InChIKey: YBAVSBRCKUEGBP-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.51, ALogP 1.78, HBA 7, HBD 0, PSA 94.61, QED 0.68
Compound (SMILES): Cc1ccc2[nH]c(C(=O)NN=C3CCCCC3)c(-c3ccccc3)c2c1
InChIKey: KQNGEHGXTPZJOJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.45, ALogP 5.19, HBA 2, HBD 2, PSA 57.25, QED 0.63
Compound (SMILES): O=C1C[C@H]2[C@H](CO)[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]2O1
InChIKey: SZJVIFMPKWMGSX-OKYOBFRVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.39, ALogP 2.82, HBA 5, HBD 1, PSA 72.83, QED 0.86
Compound (SMILES): O=C1CC(NCc2ccncc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: MBCWRIQQZQGSLH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.76, ALogP 2.16, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)s1)c1cccc(F)c1
InChIKey: ONCLFXMVFDNHFB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.36, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: BMZLKOKOGNREKQ-VAWYXSNFSA-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 480.93, ALogP 5.03, HBA 5, HBD 3, PSA 113.37, QED 0.2
Compound (SMILES): O=C1NC2=C(CCc3ccccc32)C(c2ccc(Br)cc2)N1
InChIKey: XTIBAFMYLAETDT-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 355.24, ALogP 4.16, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)NCCc3ccccc3)ccc2Cl)cc1
InChIKey: CZGPJQVOFRJKMO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.89, ALogP 4.57, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCCCC2
InChIKey: MSOPOOPVNYZACV-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 321.38, ALogP 3.59, HBA 5, HBD 1, PSA 81.16, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIKey: OLVOOKVBWQEOMH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.31, ALogP 4.75, HBA 3, HBD 2, PSA 70.96, QED 0.52
Compound (SMILES): c1ccc(-c2cc3c(nn2)CCc2nonc2-3)cc1
InChIKey: OYSHBJLBHAYFAK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 250.26, ALogP 2.29, HBA 5, HBD 0, PSA 64.7, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)n1
InChIKey: JOWFSCOYPLHQCB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 5.23, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1
InChIKey: ODSIBCRKXRHHNV-ATVHPVEESA-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 350.37, ALogP 3.04, HBA 5, HBD 0, PSA 68.2, QED 0.61
Compound (SMILES): Br.CCCCn1c(=N)n(CCOc2ccc(C)cc2)c2ccccc21
InChIKey: HSAXLRLRYHBZLI-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11294 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.44, ALogP 4.11, HBA 4, HBD 1, PSA 42.94, QED 0.7
Compound (SMILES): O=C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1cccs1
InChIKey: SBPLXFJNSSUYKH-QINSGFPZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.86, ALogP 5.7, HBA 3, HBD 1, PSA 45.75, QED 0.37
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1
InChIKey: XPPREPIEDYSITP-FYYLOGMGSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 526.34, ALogP 5.08, HBA 5, HBD 0, PSA 62.21, QED 0.48
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCCC2
InChIKey: DVUIVSPGQHYXMZ-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 315.4, ALogP 2.76, HBA 4, HBD 2, PSA 85.08, QED 0.85
Compound (SMILES): O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: UVDHHJZJGXTIKD-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.53, ALogP 2.24, HBA 6, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(C)s1
InChIKey: OWQYMGKGIPXNIU-ANGPLYBPSA-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 357.43, ALogP -0.61, HBA 8, HBD 4, PSA 110.46, QED 0.53
Compound (SMILES): C=CCn1c(S)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIKey: ZXOWZIPIVCJZBG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.47, ALogP 4.94, HBA 5, HBD 1, PSA 43.6, QED 0.41
Compound (SMILES): COc1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1OC
InChIKey: GLQMJMMWJOOUBT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.46, ALogP 2.21, HBA 5, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): Cc1ccc2occ(C3NC(C(=O)O)CS3)c(=O)c2c1
InChIKey: CCXCKWUAHXLOMS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.33, ALogP 1.89, HBA 5, HBD 2, PSA 79.54, QED 0.88
Compound (SMILES): Nc1ccc2oc(-c3ccccc3Cl)cc(=O)c2c1O
InChIKey: HHAHKPMPUAHOKB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.7, ALogP 3.4, HBA 4, HBD 2, PSA 76.46, QED 0.53
Compound (SMILES): COC(=O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: YZRVQRVLCVYTKC-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 285.32, ALogP 2.84, HBA 5, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): c1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: MNNKRGMSLHQOQF-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 347.41, ALogP 2.57, HBA 8, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)NNC(=O)c1ccccc1O
InChIKey: ZMKXGVATROPYGE-DHDCSXOGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.86, ALogP 2.54, HBA 6, HBD 3, PSA 115.81, QED 0.51
Compound (SMILES): CCc1ccc2oc(=O)cc(CN3CCCCC3C)c2c1.Cl
InChIKey: SAAKJZJFNRQXPI-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 285.39, ALogP 3.73, HBA 3, HBD 0, PSA 33.45, QED 0.81
Compound (SMILES): Cc1ccccc1Nc1cc(C)c2c(O)cccc2n1
InChIKey: CGGSTYDVWWUILD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.33, ALogP 4.3, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12
InChIKey: AYHABYZVLDOLII-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 296.28, ALogP 2.91, HBA 5, HBD 0, PSA 74.37, QED 0.55
Compound (SMILES): COc1ccc(C(C#N)N2N=C(c3ccccc3)CC2c2ccccc2)cc1OC
InChIKey: LXBMRKPVQBTWKB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.48, ALogP 5.12, HBA 5, HBD 0, PSA 57.85, QED 0.58
Compound (SMILES): Cc1cc(C)c(C#N)c(SC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1
InChIKey: RHHQRQUFFMNMCH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.53, ALogP 4.73, HBA 4, HBD 0, PSA 59.74, QED 0.59
Compound (SMILES): CC1(CCc2ccc3c(c2)OCO3)NC(=O)c2ccccc2N1
InChIKey: DQRJVWQUFDYTEQ-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 310.35, ALogP 2.92, HBA 4, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): O=C(CSc1nc(O)cc(O)n1)Nc1ccc2c(c1)CCC2
InChIKey: UDEGUSADZDFQHJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.37, ALogP 2.11, HBA 6, HBD 3, PSA 95.34, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)O)C(C)C)cc1
InChIKey: CRPIPIZFPMPEDX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.41, ALogP 3.09, HBA 3, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: ZLDKLCCBDVNFJK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 444.45, ALogP 4.49, HBA 7, HBD 1, PSA 110.74, QED 0.36
Compound (SMILES): Brc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: QKNJQXDBIRDVFB-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 301.14, ALogP 4.17, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(OC)cc3)c(S)n2)cc1
InChIKey: ODKDXITYOHYPBY-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 312.39, ALogP 3.85, HBA 5, HBD 1, PSA 36.28, QED 0.74
Compound (SMILES): O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)c(Cl)c1
InChIKey: MVEATXROYCMTPN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.16, ALogP 2.91, HBA 6, HBD 1, PSA 102.95, QED 0.64
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cn1
InChIKey: IZLCAYHFLKSCCS-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 461.28, ALogP 3.34, HBA 6, HBD 0, PSA 85.16, QED 0.44
Compound (SMILES): COc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1
InChIKey: RKBJVTYCTWFERX-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 264.31, ALogP 3.28, HBA 5, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccccc2)cn1
InChIKey: RSCMVRBCGVUKGX-CCEZHUSRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.27, ALogP 3.29, HBA 5, HBD 1, PSA 85.36, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)Oc1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIKey: JYVHMHILUWCKBD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.41, ALogP 3.51, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(-c2ccncc2)s1
InChIKey: PQXSZIBWQDBEPD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.38, ALogP 2.84, HBA 6, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)Nc3ccccc3F)CC2)c2ccccc2O1
InChIKey: KAUOJFJXPSCSAY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.48, ALogP 4.27, HBA 3, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): Cc1ccccc1N1C(=O)CSC1=C(C#N)C#N
InChIKey: JSJJZYVAUBHMLJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.3, ALogP 2.33, HBA 4, HBD 0, PSA 67.89, QED 0.72
Compound (SMILES): O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: LLWHYTJSWHHFHS-NHDPSOOVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 523.38, ALogP 4.73, HBA 5, HBD 3, PSA 105.34, QED 0.3
Compound (SMILES): COc1ccc(CCN2CC(C(=O)NCCc3ccccc3)CC2=O)cc1OC
InChIKey: DTEIQLKNZBDZJZ-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 396.49, ALogP 2.45, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=C(CCl)Nc1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: TTZCSOWBEWACCC-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.77, ALogP 3.72, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)NN=C/C(C)=C\c2ccccc2)nnn1-c1nonc1N
InChIKey: NRDCILSNYFGEBU-HEVZOGSJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 451.54, ALogP 2.67, HBA 10, HBD 2, PSA 140.35, QED 0.33
Compound (SMILES): CN(C(S)=Nc1ccc(Oc2ccccc2)cc1)c1ccc(O)cc1
InChIKey: IUNQWNQPBQOBMS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.44, ALogP 5.24, HBA 3, HBD 2, PSA 45.06, QED 0.38
Compound (SMILES): COC(=O)c1cc(NC2c3ccccc3C(=O)N2c2cccnc2)cc(C(=O)OC)c1
InChIKey: YOWQOKYIMHGLTE-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 417.42, ALogP 3.43, HBA 7, HBD 1, PSA 97.83, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: MMRNSEFJHIVRBF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 3.63, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cc1c(N2C(=O)/C(=C3\C(=O)Nc4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: OHJPWWXOZRDWSN-FBMGVBCBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.53, ALogP 3.21, HBA 7, HBD 1, PSA 76.34, QED 0.48
Compound (SMILES): O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)OC1CCCCC1
InChIKey: TZSIZLLPYLIISO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.87, ALogP 4.27, HBA 7, HBD 0, PSA 74.45, QED 0.52
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1
InChIKey: NLTIXGLRVWLYBW-ACCUITESSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify activators of signal transducer and activator of transcription 1 (STAT1): luminescence-based cell-based dose response assay for STAT3 activators. (Class of assay: confirmatory) [Related pubchem assays: 1404 (Dose response counterscreen (STAT3 activators in triplicate)), 1262 (Confirmation screen (STAT1 activators in triplicate)), 1804 (Summary (STAT1 activators)), 1397 (Dose response (STAT1 activators in triplicate)), 932 (Primary screen (STAT1 activators in singlicate)), 1316 (Counterscreen (STAT3 activators in triplicate)), 1306 (Counterscreen (NF-kappaB activators in triplicate))]
Measurement: EC50 > 25.46 nM (pChEMBL 7.593999862670898)
Descriptors: MW 320.35, ALogP 3.06, HBA 5, HBD 1, PSA 78.08, QED 0.75
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c(C#N)c1C
InChIKey: NIAUUAXMPNTHHO-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.4, ALogP 4.93, HBA 8, HBD 2, PSA 120.76, QED 0.35
Compound (SMILES): NC1=NC(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S1
InChIKey: DKWXGSWXVDOMJH-XBXARRHUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.25, ALogP 1.23, HBA 6, HBD 2, PSA 118.82, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1
InChIKey: FXNKQWYBLXKGFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 301.33, ALogP 1.41, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: DLXMVPWKSYZQBO-LDADJPATSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 395.39, ALogP 2.33, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2
InChIKey: HDTWCJZIXOARPC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.55, ALogP 3.93, HBA 7, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): Cc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1-c1ccc(O)cc1
InChIKey: OUGARNCYKMSHLW-DHDCSXOGSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 328.39, ALogP 3.47, HBA 5, HBD 1, PSA 62.54, QED 0.86
Compound (SMILES): Cc1cccc(C)c1OCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: VRAVGONSKLKQHA-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 345.44, ALogP 4.85, HBA 3, HBD 1, PSA 34.39, QED 0.56