lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)C(C(C)C)=NC(C)(C)C2.Cl
InChIKey: BJQPGOPKWMGMGH-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 261.37, ALogP 3.48, HBA 3, HBD 0, PSA 30.82, QED 0.83
Compound (SMILES): Cc1cc(C(=O)NCCc2ccccc2)ccc1[N+](=O)[O-]
InChIKey: KSWVEJCNDLBGEB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.31, ALogP 2.88, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCCn2c(=O)c3cccn3c3ccccc32)c1
InChIKey: GVSGEBGNFNEILJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 373.46, ALogP 4.29, HBA 4, HBD 1, PSA 55.51, QED 0.57
Compound (SMILES): CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c2c1C=CCC2
InChIKey: DBKSBBHYRBMHSZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 476.52, ALogP 4.14, HBA 6, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): O=C1/C(=C/c2cccnc2)N=C2CCCCCN12
InChIKey: CLQBORRXFVAWIQ-XFXZXTDPSA-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 241.29, ALogP 2.24, HBA 3, HBD 0, PSA 45.56, QED 0.71
Compound (SMILES): O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])o1
InChIKey: JTSHWMMAMWXDRW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.85, ALogP 1.53, HBA 8, HBD 0, PSA 140.27, QED 0.36
Compound (SMILES): O=C1CC(c2cccs2)c2cc3c(cc2N1)OCO3
InChIKey: MKFHVKKZYJCGRL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.31, ALogP 2.95, HBA 4, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)C(NCC2CCCCC2)c2ccccc2)c1.O=C(O)C(=O)O
InChIKey: FZAKJNBYZUGBDD-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 352.48, ALogP 4.54, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)s1)c1ccccc1
InChIKey: OJXRENGVQIIANA-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 271.3, ALogP 3.05, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(=O)OC1CC[C@@]2(C)C3CC(=O)[C@]4(C)C(C(C)=O)=CCC4C3CC[C@H]2C1
InChIKey: MPXJSJVWSXWSNI-QCGLFEKZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.51, ALogP 4.27, HBA 4, HBD 0, PSA 60.44, QED 0.68
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1
InChIKey: ABUPYAZYDUYJAW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.53, ALogP 4.74, HBA 6, HBD 1, PSA 71.26, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)n2oc(=O)cc2-c2ccccc2)cc1OC
InChIKey: BDHMMUHXZTUZSA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.38, ALogP 2.36, HBA 7, HBD 0, PSA 87.74, QED 0.69
Compound (SMILES): CCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: DYUASIRETULZHC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.57, ALogP 3.79, HBA 5, HBD 0, PSA 45.25, QED 0.64
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)N(C(C)=O)C1c1ccccc1
InChIKey: HPWKREGPOYLQJO-FYWRMAATSA-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 318.4, ALogP 3.14, HBA 4, HBD 1, PSA 62.13, QED 0.69
Compound (SMILES): N=C(NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1nc2ccccc2o1
InChIKey: DHIFDKNHQLDJRO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.46, ALogP 3.2, HBA 6, HBD 3, PSA 128.39, QED 0.24
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: HQCFZNPEJFNWGY-UIOOFZCWSA-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 561.52, ALogP 4.71, HBA 5, HBD 1, PSA 57.17, QED 0.41
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)C4CCCCC4)CC3)n2)c1
InChIKey: VSSKQYMEQGMUAF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.53, ALogP 4.05, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIKey: RJPQJOIMWSGGHR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.41, ALogP 2.74, HBA 5, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc(OC)c1OC
InChIKey: MOUCQHDJDZLDAS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.48, ALogP 5.39, HBA 6, HBD 1, PSA 82.82, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)NN1Cc1ccccc1
InChIKey: IGMOUVMIKURCBR-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 401.49, ALogP 2.73, HBA 6, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): Cc1ccc(Nc2ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc3n2)c(Cl)c1
InChIKey: UPRRZFHKIZCIKI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.97, ALogP 5.36, HBA 4, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1
InChIKey: OGWKCGZFUXNPDA-DKIZFLIUSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 824.97, ALogP 3.52, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN=C(S)Nc3ccccc3C)c2c1
InChIKey: BMMHHMVCKXMBQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.49, ALogP 4.73, HBA 2, HBD 3, PSA 49.41, QED 0.35
Compound (SMILES): Cc1ccc(SCC(=O)c2ccc[nH]2)cc1
InChIKey: RMDSSTMCYBMSMA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 231.32, ALogP 3.3, HBA 2, HBD 1, PSA 32.86, QED 0.65
Compound (SMILES): COc1cc(C(=S)N2CCCC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C
InChIKey: OTDVMNUZTKTKRK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.97, ALogP 4.75, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)n1
InChIKey: SNFJCWMPBJWSMM-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 407.25, ALogP 2.36, HBA 7, HBD 2, PSA 97.87, QED 0.64
Compound (SMILES): CCOC(=O)c1nnn(-c2nc(N3CCCC3)nc(N3CCCC3)n2)c1-c1ccccc1
InChIKey: FPRKIACDHJINIB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.5, ALogP 2.5, HBA 10, HBD 0, PSA 102.16, QED 0.54
Compound (SMILES): C=CCn1c(O)c(N=NC(S)=Nc2ccccc2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: VAWFZUWSZZTPCO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.62, ALogP 4.56, HBA 7, HBD 2, PSA 108.85, QED 0.17
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\c1ccccc1
InChIKey: AXMGOWZVQOLCDR-KAMYIIQDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of (5(S)-hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.35, ALogP 3.77, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): C#Cc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)c(C(N)=O)c2)cc1
InChIKey: AWICOESPFHCGMC-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 361.45, ALogP 3.26, HBA 3, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): Oc1ccc(-c2nnc(S)n2-c2ccc3c(c2)OCCO3)cc1
InChIKey: LGDZXLIPFNMOAE-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 327.37, ALogP 2.7, HBA 7, HBD 2, PSA 69.4, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](CSCc2ccccc2)N2Cc3ccccc3C2=O)cc1
InChIKey: KUGIQNBNRYTZRM-SANMLTNESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 537.71, ALogP 4.61, HBA 5, HBD 1, PSA 86.79, QED 0.39
Compound (SMILES): CCCn1c(=O)c(C(=O)NCc2ccccn2)c(O)c2ccccc21
InChIKey: DJJMEDMJLUDKOM-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 337.38, ALogP 2.44, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(c2=O)SCC3)cc1
InChIKey: OJMNFYFGJBOFGJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.51, ALogP 2.92, HBA 9, HBD 1, PSA 99.25, QED 0.47
Compound (SMILES): CCOc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: KDQLUUFPYGNZCR-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 303.81, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C(C)(C)C)oc2N2CCOCC2)cc1
InChIKey: KJCBWQHXYUPGFF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.47, ALogP 2.95, HBA 6, HBD 0, PSA 72.64, QED 0.83
Compound (SMILES): O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)C1COc2ccccc2O1
InChIKey: CUHOLZBVSBCXCB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.4, ALogP 3.32, HBA 7, HBD 1, PSA 78.91, QED 0.75
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: WZCMVISPLOMENV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.53, ALogP 3.31, HBA 8, HBD 1, PSA 128.04, QED 0.46
Compound (SMILES): CC1(C)Cc2c(sc3ncnc(NN)c23)CO1
InChIKey: DXSIYPPRTKDPLY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.33, ALogP 1.83, HBA 6, HBD 2, PSA 73.06, QED 0.6
Compound (SMILES): CCOC(=O)c1nnn2c1nc(N1CCN(c3ccccc3)CC1)c1ccccc12
InChIKey: ZDSKHJDFGSYCHR-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 402.46, ALogP 2.78, HBA 8, HBD 0, PSA 75.86, QED 0.49
Compound (SMILES): C/C(=N\c1ccccc1N)c1c(C)cc(=O)n(O)c1O
InChIKey: SGJLINMLDNLWOS-CXUHLZMHSA-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.29, ALogP 1.82, HBA 6, HBD 3, PSA 100.84, QED 0.44
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccc(F)cc3)ccc21
InChIKey: FVFQBVARJKOEFR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.44, ALogP 3.55, HBA 4, HBD 3, PSA 71.31, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cncnc2-n2ccnc2)c1
InChIKey: BMBIEPWPQGXTHC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.36, ALogP 1.7, HBA 6, HBD 1, PSA 89.77, QED 0.79
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2ccccc2Cl)CC1
InChIKey: NGAJEMYQZAUYQS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489.99, ALogP 2.63, HBA 7, HBD 0, PSA 99.85, QED 0.55
Compound (SMILES): CCc1cccc(NC(=O)c2ccc(Br)o2)c1
InChIKey: BMIQCQSPFURJBI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.15, ALogP 3.86, HBA 2, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): O=C(Nc1nc[nH]n1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: VHYZTYARFPXAMM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.86, ALogP 2.28, HBA 5, HBD 2, PSA 108.05, QED 0.84
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(O)nc3)s2)cc1
InChIKey: NQMNJLYSHKHSCG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.43, ALogP 3.05, HBA 8, HBD 2, PSA 111.79, QED 0.52
Compound (SMILES): CC(c1ccccc1)n1c(S)nnc1-c1ccccc1F
InChIKey: ADIDUSGLMOEIIO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.37, ALogP 3.98, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: KUFGVVRRNFOLBP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.25, ALogP 3.18, HBA 6, HBD 0, PSA 69.63, QED 0.69
Compound (SMILES): CCN(CC)CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(sc3ccccc32)c1=O
InChIKey: HWLQJERZQQSDMC-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 496.66, ALogP 4.69, HBA 8, HBD 1, PSA 76.46, QED 0.25
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3ccccc3Br)nc2n1
InChIKey: UVXHZFZQDVNJGR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.17, ALogP 3.39, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): CC(C)[C@H]1C=C(C(=O)O)O[C@@H](OCCCCO)C1
InChIKey: SJZPWAAOKOUDQY-CMPLNLGQSA-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.31, ALogP 1.76, HBA 4, HBD 2, PSA 75.99, QED 0.68
Compound (SMILES): c1cncc(-c2nc(Oc3ccc(-c4nnco4)cc3)c3c4c(sc3n2)CCCC4)c1
InChIKey: AFVJVSLUFOZAOY-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 427.49, ALogP 5.47, HBA 8, HBD 0, PSA 86.82, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)cc1C
InChIKey: IRCKNVKKQDYIDS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.6, ALogP 4.93, HBA 10, HBD 1, PSA 111.39, QED 0.22
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)cc2CC1C
InChIKey: VUYZMMKGMLGODL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.59, ALogP 3.54, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): CC(=O)c1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2cccs2)c1
InChIKey: MJJQMZXFPRSPKB-SFQUDFHCSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.43, ALogP 3.95, HBA 5, HBD 2, PSA 88.41, QED 0.5
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2NC(=O)CCl)cc1
InChIKey: WTUJTYDYKXFWIR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 325.8, ALogP 4.03, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1
InChIKey: JINCUPVACKAPQS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.53, ALogP 4.33, HBA 8, HBD 1, PSA 93.1, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1
InChIKey: PIXQTRVQSZWOPZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.51, ALogP 2.68, HBA 8, HBD 1, PSA 114.1, QED 0.48
Compound (SMILES): Cc1ccsc1/C=C1\Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O
InChIKey: GYVNTTBOBVPMDM-NDENLUEZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.43, ALogP 4.93, HBA 5, HBD 0, PSA 52.6, QED 0.47
Compound (SMILES): Cc1nc2ccccc2n1CC(O)COCC1CC=CCC1
InChIKey: RUUDEDUJJWZCIR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 300.4, ALogP 3.08, HBA 4, HBD 1, PSA 47.28, QED 0.83
Compound (SMILES): COc1ccc(Oc2coc3cc(OC(C)C(=O)O)ccc3c2=O)cc1
InChIKey: BBKROEXOBAPZBP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 356.33, ALogP 3.45, HBA 6, HBD 1, PSA 95.2, QED 0.72
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIKey: BJJJURJDGNMQLT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.19, ALogP 3.56, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): O=C(O)C1Nc2c(I)cccc2C2C=CCC12
InChIKey: CNQHYGCDWZHJEN-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 341.15, ALogP 2.83, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): COc1ccccc1OCC(=O)Nn1c(=S)[nH]c2ncccc2c1=O
InChIKey: CRZCZHNOMQZSKE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 358.38, ALogP 1.61, HBA 7, HBD 2, PSA 98.24, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2C)cc1
InChIKey: XZRAPRHDIBCXOT-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 446.64, ALogP 4.9, HBA 4, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CSUKPXBFQCQOLL-VTISBKLCSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 587.72, ALogP 5.34, HBA 5, HBD 0, PSA 71.85, QED 0.27
Compound (SMILES): O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: KGEUFHCMMOTZMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.21, ALogP 4.4, HBA 5, HBD 1, PSA 90.06, QED 0.52
Compound (SMILES): O=C(c1ccc(-n2c(SCc3cccc(F)c3)nc3ccccc3c2=O)cc1)N1CCOCC1
InChIKey: GNQJDLHGQWUYBC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 475.55, ALogP 4.29, HBA 6, HBD 0, PSA 64.43, QED 0.32
Compound (SMILES): CC1OC(OC2C(OC3C(O[C@H]4CC[C@]5(C)C6C=C[C@]78OC[C@@]9(CC[C@@H](C)[C@H](C)C97)[C@H](O)C[C@@]8(C)[C@]6(C)CC[C@H]5C4(C)C)OC(C)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
InChIKey: YYFFLJVNDZHSNP-KRTIIAFESA-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 911.14, ALogP 1.51, HBA 16, HBD 9, PSA 246.68, QED 0.13
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)Nc1nccs1
InChIKey: WGUFNWHDWQOIHD-SOFGYWHQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 261.33, ALogP 2.75, HBA 5, HBD 1, PSA 65.78, QED 0.68
Compound (SMILES): COc1cc(CNCCc2ccccc2)ccc1OCc1ccc(Cl)nc1.Cl
InChIKey: FJAKINDZFFVNNB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.89, ALogP 4.65, HBA 4, HBD 1, PSA 43.38, QED 0.43
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NCc2ccccc2)cc1OC
InChIKey: JHXBHOPLCXWIRT-PKNBQFBNSA-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 356.45, ALogP 2.91, HBA 4, HBD 2, PSA 59.59, QED 0.62
Compound (SMILES): Cc1cccc2nc(=S)n(C(=O)c3ccco3)n12
InChIKey: DZKXHZLHRCIBHX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.29, ALogP 2.46, HBA 6, HBD 0, PSA 52.44, QED 0.63
Compound (SMILES): C=CC1=C2C=C(C3CC3)N(CCCCO)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O
InChIKey: IYBPZKJNMPQITO-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 = 250.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.47, ALogP 3.1, HBA 7, HBD 1, PSA 97.05, QED 0.39
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)N1CCOCC1
InChIKey: BEIMWUWCAKWCPF-VOTSOKGWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.39, ALogP 1.44, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): CC(C)C(=O)Nc1c2c(nc3ccccc13)N(C)CC2
InChIKey: KMMOBCXLHOOSGS-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 269.35, ALogP 2.82, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccc3)nc2S(=O)(=O)CC(=O)Nc2ccc(F)cc2)cc1
InChIKey: ZLQDNRJXGKRXQC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.51, ALogP 4.4, HBA 5, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12
InChIKey: NGAGMBNBKCDCDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of immobilized N-LY294002 bead binding to BRD3 (unknown origin) expressed in HEK293T cell nuclear extract incubated for 1 hr by LC-MS/MS analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 306.37, ALogP 2.87, HBA 4, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): CC(C)Nc1nc(Oc2ccc(Cl)cc2)cc(C(F)(F)F)n1
InChIKey: KIUYHMLRVMTHPY-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.73, ALogP 4.76, HBA 4, HBD 1, PSA 47.04, QED 0.88
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIKey: VLMCGOAZZHYSOJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.44, ALogP 3.7, HBA 5, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: GCYOLLNAYKOLBH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.49, ALogP 2.95, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2c(C)nc(O)nc2O)c1
InChIKey: JNLTTXGWMOENEG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 2590.2 nM (pChEMBL 5.590000152587891)
Descriptors: MW 510.49, ALogP 3.67, HBA 7, HBD 3, PSA 132.72, QED 0.46
Compound (SMILES): CC1(C)c2ccccc2N2CCC(=O)NC21/C=C/c1ccco1
InChIKey: SABREFHAUGYDOQ-PKNBQFBNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.38, ALogP 3.31, HBA 3, HBD 1, PSA 45.48, QED 0.93
Compound (SMILES): CCCCCN1CSC(=S)N(Cc2ccccc2)C1
InChIKey: MYQIAZWGZAQOIW-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 294.49, ALogP 3.93, HBA 3, HBD 0, PSA 6.48, QED 0.58
Compound (SMILES): COc1ccccc1CN1CCN(C(CC(C)C)c2nnnn2Cc2cccs2)CC1.Cl
InChIKey: BPASMERXDNINHC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.62, ALogP 3.7, HBA 8, HBD 0, PSA 59.31, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: IDORJFJJBZIYQI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.64, ALogP 5.56, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CCOc1ccc2nc(NC(=O)COC)sc2c1
InChIKey: SZPFSGXHTVEACE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.32, ALogP 2.28, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): COc1ccc(-c2cnc(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2C)cc1
InChIKey: GBMMZRYWCJJUSC-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 382.38, ALogP 3.34, HBA 8, HBD 1, PSA 100.68, QED 0.52
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)c(OC)c1
InChIKey: KDZKVCSCSRNFFW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 430.53, ALogP 3.22, HBA 5, HBD 0, PSA 76.15, QED 0.7
Compound (SMILES): C#CC(=O)N(c1cccc(OC)c1)C(C(=O)NC1CCCC1)c1cccs1
InChIKey: CWNSGIIQKNPWGE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.49, ALogP 3.52, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=NC(S)=Nc2cccc(C)c2)c2ccccc2)cc1
InChIKey: ODQYVFLWNBEQBS-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 423.56, ALogP 4.65, HBA 3, HBD 2, PSA 70.89, QED 0.36
Compound (SMILES): CCc1cc2cc(C(=O)Nc3ccccc3F)sc2s1
InChIKey: WHLQQOPJXRTWRO-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 305.4, ALogP 4.92, HBA 3, HBD 1, PSA 29.1, QED 0.73