lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3-c3nnc(S)nc3O)c3ccccc3C2=O)c(C)c1
InChIKey: DAAUKUQYGMNNAH-ZHZULCJRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.56, ALogP 4.79, HBA 8, HBD 3, PSA 108.31, QED 0.21
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: QBFKXNTXAMSFNZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.44, ALogP 4.74, HBA 4, HBD 1, PSA 58.12, QED 0.57
Compound (SMILES): COc1ccc(CCNc2ncnc3c2c(C)c(C)n3CCO)cc1OC
InChIKey: HOURVNNNRAQKBX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.45, ALogP 2.71, HBA 7, HBD 2, PSA 81.43, QED 0.63
Compound (SMILES): C=CCNC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1
InChIKey: NDUJWAQHXVXHOK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.34, ALogP 5.11, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3sc4ccccc4c32)cc1C
InChIKey: LWNIZUAUGDNVLC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 483.59, ALogP 4.88, HBA 6, HBD 1, PSA 73.1, QED 0.37
Compound (SMILES): NC(=O)C1=CN(C2OC(COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@H]3O)C(O)C2O)C=CC1.[Na+].[Na+].[Na+].[Na+]
InChIKey: WYWWVJHQDVCHKF-QTXGRHAOSA-J
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 745.42, ALogP -2.57, HBA 19, HBD 9, PSA 364.15, QED 0.1
Compound (SMILES): CCOc1cc(C)nc(Oc2ccc(O)nn2)n1
InChIKey: UUDFZHGYDLBJOE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 248.24, ALogP 1.47, HBA 7, HBD 1, PSA 90.25, QED 0.88
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)NCCc1csc2nc(-c3cccc(C)c3)nn12
InChIKey: VIAWCYXHJPXTBW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.53, ALogP 3.43, HBA 7, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): O=c1c(Cl)c(NCC2CCCO2)cnn1C12CC3CC(CC(C3)C1)C2
InChIKey: AHXHATFSBJZLMF-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29910 nM (pChEMBL 4.52400016784668)
Descriptors: MW 363.89, ALogP 3.41, HBA 5, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(C4CC4)c3n2)c1
InChIKey: BYVSBOOTZAZYHJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.33, ALogP 2.27, HBA 7, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)NC(C)Cc2cccnc2)no1
InChIKey: SOZWQAUJGSJSBW-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 401.85, ALogP 3.67, HBA 6, HBD 1, PSA 86.48, QED 0.62
Compound (SMILES): COCCOC(=O)c1c(NC(=O)CNC2CCCc3ccccc32)sc(C(N)=O)c1C
InChIKey: VAJHAJQPJYMCKY-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 445.54, ALogP 2.56, HBA 7, HBD 3, PSA 119.75, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(Nc3cccc(O)c3)c3ccccc3n2)cc1
InChIKey: CWTDCUNNIJYHKP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 10722 nM (pChEMBL 4.96999979019165)
Descriptors: MW 358.36, ALogP 4.65, HBA 6, HBD 2, PSA 101.18, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
InChIKey: VXXDJCMVLYYKTP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.55, ALogP 2.48, HBA 7, HBD 1, PSA 110.85, QED 0.56
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc2F)c1
InChIKey: QJEJISRUESMJBV-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 492.96, ALogP 4.27, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)CN2C(C(=O)c3ccccc3)=C(O)c3ccccc3S2(=O)=O)c(C)c1
InChIKey: LXFMHLHQSMZTNZ-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 447.51, ALogP 4.3, HBA 5, HBD 1, PSA 91.75, QED 0.59
Compound (SMILES): CCCCN=C(S)Nc1ccccc1F
InChIKey: GAJODZYAUPKTND-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 226.32, ALogP 3.32, HBA 1, HBD 2, PSA 24.39, QED 0.35
Compound (SMILES): O=C(Cc1cccs1)N1CCN=C1SCc1ccc(F)cc1
InChIKey: XLRAAAUHYUOJJJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.44, ALogP 3.56, HBA 4, HBD 0, PSA 32.67, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccn2)cc1
InChIKey: WVOXSFMGZZZMHQ-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 347.37, ALogP 3.59, HBA 4, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): CCCCCOc1ccc(NP(C)(=O)Oc2ccc(Cl)cc2Cl)cc1
InChIKey: PAVRKJHRZQUJPA-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 402.26, ALogP 6.88, HBA 3, HBD 1, PSA 47.56, QED 0.37
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(Cc2c[nH]c3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: MMLFHXINKWOJCF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.49, ALogP 4.04, HBA 3, HBD 1, PSA 48.57, QED 0.55
Compound (SMILES): COC(=O)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIKey: IKTXFVMZQNCZAK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.37, ALogP 1.93, HBA 5, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): Cc1noc(C)c1C(=O)NCc1ccco1
InChIKey: WODXWQAKBGFWTM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 220.23, ALogP 1.81, HBA 4, HBD 1, PSA 68.27, QED 0.86
Compound (SMILES): Cc1ccccc1CN1CCN(CC2CC3C=CC2C3)CC1
InChIKey: DPCQQPCWHPGDFM-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 296.46, ALogP 3.32, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccc(F)cc2)cc1O
InChIKey: KVWGRIZTRZMKLN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.41, ALogP 5.18, HBA 4, HBD 2, PSA 67.37, QED 0.48
Compound (SMILES): CCOC(=O)CSC1=NC(=O)/C(=C/c2ccc(Br)cc2)S1
InChIKey: AFOSBQWWWZRDGY-XFFZJAGNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.29, ALogP 3.72, HBA 5, HBD 0, PSA 55.73, QED 0.58
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ZPYHCUDKQWADED-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.27, ALogP 0.94, HBA 8, HBD 1, PSA 91.28, QED 0.62
Compound (SMILES): Cc1cc(N2C(=O)C3CCCN3C2c2sccc2C)no1
InChIKey: RZTPKELWQVENQC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.39, ALogP 2.86, HBA 5, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): COc1cc(OC)c(CN2CCC(CO)(CCOc3ccccc3)CC2)c(OC)c1
InChIKey: IEOQQEYUAGXHTN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.53, ALogP 3.76, HBA 6, HBD 1, PSA 60.39, QED 0.64
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(O)CCCC2=N1
InChIKey: WRLXJFJGOIUUER-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.44, ALogP 3.59, HBA 8, HBD 1, PSA 101.14, QED 0.77
Compound (SMILES): CCCN(C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1)c1ccc(OCC)cc1
InChIKey: UDCHOWNSKFOZLH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.52, ALogP 5.77, HBA 5, HBD 0, PSA 59.75, QED 0.37
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: FCSNFSSOGQASAF-AATRIKPKSA-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 273.21, ALogP 2.37, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CN1c2ccccc2C(C)(C)C12CC(c1cccc(S(=O)(=O)N3CCCC3)c1)=NO2
InChIKey: VYSDLSSWHAOVRU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.55, ALogP 3.72, HBA 5, HBD 0, PSA 62.21, QED 0.75
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](NC(=O)c3ccccc3)C(C)C)ccc2C)cc1
InChIKey: JMPJDSIUDYNZFV-DEOSSOPVSA-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 495.6, ALogP 4.2, HBA 5, HBD 3, PSA 113.6, QED 0.41
Compound (SMILES): O=C1OCC(CO)(CO)N=C1NNc1ccccc1Cl
InChIKey: BYWVFEWYYYHRPI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.71, ALogP -0.06, HBA 7, HBD 4, PSA 103.18, QED 0.46
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3nc4ccccc4s3)nn12
InChIKey: FLGSCLNMLXDXRX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.34, ALogP 2.29, HBA 7, HBD 1, PSA 85.07, QED 0.61
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1Cc1ccco1
InChIKey: NRHNQLUJFCODBK-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 295.34, ALogP 3.81, HBA 3, HBD 1, PSA 55.37, QED 0.75
Compound (SMILES): CCn1c(S)nnc1C(c1ccccc1)c1ccccc1
InChIKey: TYBLXIIXOUHMOX-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 295.41, ALogP 3.77, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c2c(nc3ccccc13)CCC2
InChIKey: XHDWQTQPENHUCR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.37, ALogP 3.79, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): O=C(O)c1ccc2ncc(NC(=O)c3ccc(F)cc3)c(=O)n2c1
InChIKey: GWOMBBYXRHVSQN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.27, ALogP 1.78, HBA 5, HBD 2, PSA 100.77, QED 0.76
Compound (SMILES): COc1ccc(NC(S)=Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1
InChIKey: JAURXXCDCNUAKD-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 435.57, ALogP 3.91, HBA 5, HBD 2, PSA 80.23, QED 0.41
Compound (SMILES): O=C(CN1CCC(NC(=O)c2ccco2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIKey: VWNGCECEMRKRSQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.38, ALogP 2.02, HBA 6, HBD 2, PSA 117.72, QED 0.59
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2ccccc2)=C(C#N)C1c1ccco1
InChIKey: BBSHZPYAXKTUPY-BSYVCWPDSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.51, ALogP 4.92, HBA 7, HBD 2, PSA 107.85, QED 0.45
Compound (SMILES): Oc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1.[Cl-]
InChIKey: QCABNNYIVHKUDV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 414.49, ALogP 5.83, HBA 4, HBD 2, PSA 49.03, QED 0.36
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Cl)c2)c(C(=O)O)cc1OC
InChIKey: NEERENZXAZIERC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 350.76, ALogP 3.7, HBA 4, HBD 3, PSA 96.89, QED 0.76
Compound (SMILES): CSc1nccc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: TVYZELNGUHDIRQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.39, ALogP 2.66, HBA 5, HBD 0, PSA 32.26, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C2CCS(=O)(=O)C2)cc1
InChIKey: LPPBGCUSIUPEPS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 490.62, ALogP 3.39, HBA 7, HBD 0, PSA 85.38, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(F)cc3F)cc(=O)c2c1
InChIKey: DNOHIDZOMWSYOR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 271.27, ALogP 3.78, HBA 1, HBD 1, PSA 32.86, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: YSVYZZMJUNAQAV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.44, ALogP 4.04, HBA 7, HBD 2, PSA 102.44, QED 0.48
Compound (SMILES): CCC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: BUOREIVKKAYCJA-BJMVGYQFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.31, ALogP 3.37, HBA 4, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CC(C)c1nc2sc3c(O)nc(S)nc3c2c2c1CCC2
InChIKey: YJHAKBFQXQBSNZ-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 317.44, ALogP 3.85, HBA 6, HBD 2, PSA 58.9, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3cccs3)n2-c2ccc(Cl)cc2)cc1
InChIKey: ITOIVFWPTADIEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.97, ALogP 5.63, HBA 7, HBD 0, PSA 57.01, QED 0.27
Compound (SMILES): Cc1ccccc1N=C(S)N1CCN(c2ccccc2Cl)CC1
InChIKey: FBDXJTMJDJGBLQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.9, ALogP 4.39, HBA 2, HBD 1, PSA 18.84, QED 0.49
Compound (SMILES): CCCC(=O)Nc1c2c(nc3c1CCC3)CCCC2
InChIKey: XNTWTJPFGLIYBA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.36, ALogP 3.19, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1ccc(OC)c(-c2noc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c1
InChIKey: PASYCVZTEAQJCU-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 434.42, ALogP 4.1, HBA 7, HBD 0, PSA 63.86, QED 0.6
Compound (SMILES): CCOc1ccc(C2(C)NC(=O)N(CCN(C)C)C2=O)cc1
InChIKey: CTEFURXZJGDQNP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.38, ALogP 1.41, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CCOCC1)n2-c1ccccc1OC
InChIKey: JFQBVEMGOMIRRM-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.66, ALogP 3.02, HBA 8, HBD 0, PSA 93.97, QED 0.4
Compound (SMILES): COc1cc(OC)cc(-c2n[nH]c(N)n2)c1
InChIKey: FIBKWABDIGWXFW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.23, ALogP 1.07, HBA 5, HBD 2, PSA 86.05, QED 0.81
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(O)cc1
InChIKey: CTOZKWIMRXNQGU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.39, ALogP 3.16, HBA 6, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)Nc1nnc(CC(=O)NCc2ccccc2)s1
InChIKey: FXTIERVFPBOPEA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.46, ALogP 3.35, HBA 5, HBD 3, PSA 96.01, QED 0.61
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](c2ccc(Br)cc2)[C@H](CCCO)[C@@H](OCC)O1
InChIKey: PUFBNGSCFKCFKW-ZWOKBUDYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.32, ALogP 2.95, HBA 4, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): CCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCOCC2)c2ccccc21
InChIKey: NYXDCQXDHQUHPS-PGMHBOJBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.48, ALogP 3.29, HBA 4, HBD 1, PSA 63.57, QED 0.67
Compound (SMILES): CCCC(c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2nc1O)CC1CCCO1
InChIKey: ZDYCZYXJKQFZOO-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 468.6, ALogP 3.71, HBA 9, HBD 1, PSA 98.42, QED 0.45
Compound (SMILES): Cc1cccc(OCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)c1C
InChIKey: QLMSJKQBBAUUKA-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 377.46, ALogP 2.49, HBA 5, HBD 0, PSA 76.82, QED 0.77
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCOCC2)c1O
InChIKey: GRHNVKMSVYIVFQ-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 419.48, ALogP 3.45, HBA 7, HBD 1, PSA 80.73, QED 0.55
Compound (SMILES): Cc1ccc(C)c(N2CN(Cc3ccco3)CN=C2S)c1
InChIKey: ACQHHFDUCCLQMS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.42, ALogP 3.42, HBA 4, HBD 1, PSA 31.98, QED 0.88
Compound (SMILES): O=C(OCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccncc1
InChIKey: XELQWVDIDTZBCE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.4, ALogP 4.29, HBA 5, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): CCOc1ccc(CCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1
InChIKey: ZLVBPZLRWOZOSZ-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 449.58, ALogP 4.46, HBA 6, HBD 1, PSA 73.22, QED 0.41
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)CC1
InChIKey: AIUOKRVPXKPQFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.46, ALogP 3.04, HBA 5, HBD 0, PSA 68.61, QED 0.57
Compound (SMILES): COc1ccccc1-n1c(=O)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c2cc(C(=O)c3ccccc3O)cnc21
InChIKey: UVKYCEHNDZHNAX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.49, ALogP 4.78, HBA 9, HBD 1, PSA 148.35, QED 0.19
Compound (SMILES): COc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIKey: PQMIZDYWZGNWAP-MDZDMXLPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.75, ALogP 4.16, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): COC(=O)CS(=O)(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIKey: OQDBMGNDSYELAE-ZDUSSCGKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.46, ALogP 1.82, HBA 9, HBD 1, PSA 137.69, QED 0.66
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)s1
InChIKey: ZYPPEAYPSITWMQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.64, ALogP 2.41, HBA 10, HBD 1, PSA 122.97, QED 0.47
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(C)cs2)c1
InChIKey: YPHDTGYNZXNJBK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.33, ALogP 2.64, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2Cl)no1
InChIKey: AWZFOYOAXIEFIF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.94, ALogP 3.44, HBA 5, HBD 2, PSA 104.54, QED 0.61
Compound (SMILES): Cc1cc(NCCCN2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: AMPZMQYKMHTPQI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.48, ALogP 3.15, HBA 6, HBD 1, PSA 54.69, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: KMPOBIKOKLWVJM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.73, ALogP 3.22, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C/c2cccs2)C1=O
InChIKey: AUSRNKVHPZSTFD-XNTDXEJSSA-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 359.83, ALogP 4.28, HBA 5, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): Cc1nnc2ccc(-c3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nn12
InChIKey: OCANPLVRTUBWSQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.8, ALogP 3.4, HBA 6, HBD 1, PSA 85.07, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)CN2CCSc3ccccc32)c1
InChIKey: HVHOTHLPAHEDTO-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 314.41, ALogP 3.25, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CC(=O)NC1C(=O)N(CCc2ccccc2)c2ccccc21
InChIKey: YWBCAPBTHVBOBO-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.35, ALogP 2.45, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(=O)Nc1cccc(-c2cn3ccc(C)cc3n2)c1
InChIKey: AYTGRCZCAFVJPL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.32, ALogP 3.27, HBA 3, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): COc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2=O
InChIKey: BCSGQDMAQOOCSY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.29, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: XFXPIHOKQBYTFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.45, ALogP 3.2, HBA 6, HBD 2, PSA 105.98, QED 0.49
Compound (SMILES): N#Cc1nc(N)nc(N2CCCCC2)n1
InChIKey: VHVXZHBSWTWEOK-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 204.24, ALogP 0.32, HBA 6, HBD 1, PSA 91.72, QED 0.71
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(F)cc2)on1
InChIKey: HMIQPAFMHRBCRP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.75, ALogP 4.06, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CC(C)=CC(=O)Nc1ccc(Cl)cc1
InChIKey: XJTVYHTYJJPRMI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 209.68, ALogP 3.24, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): Cc1ccc(C)c(Nc2nn3c(=O)c4ccc(C(=O)NCCC5=CCCCC5)cc4nc3s2)c1
InChIKey: UHGXDOZHVRRDIT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.6, ALogP 5.28, HBA 7, HBD 2, PSA 88.39, QED 0.37
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3Cl)cc2)CC1
InChIKey: QOBPFFWGFCVDFS-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 530.87, ALogP 3.83, HBA 5, HBD 1, PSA 78.95, QED 0.59