lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1onc(C(=O)N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIKey: LANGVIPZIQGPJB-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P55011
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 358.4, ALogP 2.66, HBA 6, HBD 0, PSA 92.72, QED 0.6
Compound (SMILES): CCOc1ccc(N/C=C2\C(=O)N(CCc3ccccc3)C(=O)C(C#N)=C2C)cc1
InChIKey: KQFRDXBUHDFETE-JWGURIENSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 48080 nM (pChEMBL 4.320000171661377)
Descriptors: MW 401.47, ALogP 3.83, HBA 5, HBD 1, PSA 82.43, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCCC(C)C2)c1.Cl
InChIKey: GQXHESKBGSSWQY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.38, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1oc2ccc(C)cc2c1C
InChIKey: XHRUFYIVQLOUBF-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 307.39, ALogP 4.71, HBA 2, HBD 0, PSA 33.45, QED 0.7
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2O)c(C)n1-c1ccc(F)cc1
InChIKey: GORAYSQCVIUULT-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 368.36, ALogP 3.37, HBA 6, HBD 1, PSA 81.42, QED 0.55
Compound (SMILES): c1ccc(N2CCN(CC3CCCCC3)CC2)cc1
InChIKey: PMEZNKKHVUVRIR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.41, ALogP 3.39, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C
InChIKey: IZZAKWKYMDZZHN-YVLHZVERSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.41, ALogP 3.33, HBA 6, HBD 0, PSA 72.64, QED 0.62
Compound (SMILES): Cc1cc(C)cc(NC(=O)C(OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)c1
InChIKey: APJWBMJFYZOJFR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.38, ALogP 4.34, HBA 6, HBD 1, PSA 111.68, QED 0.38
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)c1C
InChIKey: FCOHEXGOVJBPJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.44, ALogP 2.76, HBA 4, HBD 2, PSA 99.34, QED 0.58
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)o2)cc1Cl
InChIKey: LHULDYOHOFDUNM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.81, ALogP 3.76, HBA 4, HBD 0, PSA 45.92, QED 0.85
Compound (SMILES): O=C(NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1
InChIKey: CJVBJJZJIGTCKJ-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 384.57, ALogP 4.82, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): N#C/C(=C1/C(=O)Nc2ccc(F)cc21)c1nc2ccccc2s1
InChIKey: ONLNYMOONIWTRZ-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.34, ALogP 3.82, HBA 4, HBD 1, PSA 65.78, QED 0.55
Compound (SMILES): CCCCC(=O)N(c1ccc(C)c(C)c1)C1C=CS(=O)(=O)C1
InChIKey: YTXBNHQPSVVPEP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.44, ALogP 3.14, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1
InChIKey: IOJNPMYMZZQZNI-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 441.51, ALogP 2.49, HBA 8, HBD 2, PSA 107.37, QED 0.49
Compound (SMILES): O=C(CSc1nnc2ccccn12)Nc1ccc2c(c1)OCO2
InChIKey: IQUYEHFSOUMANR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.35, ALogP 2.19, HBA 7, HBD 1, PSA 77.75, QED 0.74
Compound (SMILES): COCCN=C(S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3
InChIKey: YYMZDSOVILERLB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.47, ALogP 2.16, HBA 7, HBD 3, PSA 100.79, QED 0.28
Compound (SMILES): CC(=O)COc1c(-c2ccco2)oc2ccccc2c1=O
InChIKey: FSWPVYVEQITJQV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.27, ALogP 3.02, HBA 5, HBD 0, PSA 69.65, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1
InChIKey: RFUZDRQVKLJMDB-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.44, ALogP 3.06, HBA 3, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): CCc1cc(O)nc(SCCc2ccccc2)n1
InChIKey: VVKJMSMGFQPNRS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.36, ALogP 3.08, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](O)C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: QZZRQURPSRWTLG-WOVZSMEKSA-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 288.39, ALogP 3.1, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Cc1cccc(Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1
InChIKey: MDKIBTFMJZGQHH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.82, ALogP 3.05, HBA 6, HBD 0, PSA 65.6, QED 0.56
Compound (SMILES): Cc1nc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)sc1C
InChIKey: GACADXDWQZZOTI-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 418.34, ALogP 2.78, HBA 5, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)c1
InChIKey: HYQUWEQAOPOGIX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.46, ALogP 3.18, HBA 6, HBD 0, PSA 89.71, QED 0.63
Compound (SMILES): CCC(CC)C1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1
InChIKey: GLISAZSLBRIEOQ-NHOPXOSBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.58, ALogP 5.46, HBA 5, HBD 1, PSA 73.81, QED 0.64
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1nccs1)C2=O
InChIKey: FEBGJFDHHPHOII-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 274.26, ALogP 1.64, HBA 5, HBD 1, PSA 87.57, QED 0.84
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: XLQVSYDCGILVFG-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 375.45, ALogP 4.07, HBA 5, HBD 2, PSA 92.7, QED 0.71
Compound (SMILES): CC(C)(C)CC(=O)NCc1ccc(F)cc1
InChIKey: YYONDZPKHGEGSY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 223.29, ALogP 2.88, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCCC(=O)Nc1nc2c(C)c(Cl)ccc2s1
InChIKey: GRNJZPWGDJASAE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.77, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Fc1ccc(NC(S)=Nc2cc(-c3ccccc3)[nH]n2)cc1Cl
InChIKey: UXHDQIRZKBKYOV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.82, ALogP 4.9, HBA 2, HBD 3, PSA 53.07, QED 0.36
Compound (SMILES): O=S(=O)(NCc1cccnc1)c1ccc(Br)s1
InChIKey: VFHHPWMEVNBIMO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.23, ALogP 2.38, HBA 4, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): CCCC(=O)N1CC2(C)CN(C(=O)CCC)CC(CCC)(C1)C2=O
InChIKey: ASYMDOFLFNOPNA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 336.48, ALogP 2.63, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): Cn1ncc2c(N3CCC(Cc4ccccc4)CC3)ncnc21
InChIKey: HNDXZWKMORMHRA-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 307.4, ALogP 2.82, HBA 5, HBD 0, PSA 46.84, QED 0.75
Compound (SMILES): COc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1
InChIKey: QZYBMLKIESKLJC-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 357.44, ALogP 2.5, HBA 6, HBD 1, PSA 84.24, QED 0.8
Compound (SMILES): CCC1CCCCN1C(=O)COc1c(Br)cc(Br)c2cccnc12
InChIKey: YNIRLGBNRQYQLX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.18, ALogP 4.93, HBA 3, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): CCC(C(=O)N1CCc2ccccc2C1)n1nc(C)n2c(cc3occc32)c1=O
InChIKey: YRAPLWIMKCGLMX-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 390.44, ALogP 3.09, HBA 6, HBD 0, PSA 72.75, QED 0.54
Compound (SMILES): C=CCNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: BNIZLSQZHMETFW-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 285.74, ALogP 3.07, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1
InChIKey: FIRNVVDFFZQLAX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.82, ALogP 2.9, HBA 2, HBD 3, PSA 53.16, QED 0.6
Compound (SMILES): CC(C)c1ccc(N2C(=O)CC(Sc3nc4ccccc4o3)C2=O)cc1
InChIKey: QDTYIVZFHWTUGU-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 366.44, ALogP 4.38, HBA 5, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC=O)cc1
InChIKey: ZPGCNNBUBVZIEC-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 228.27, ALogP 0.51, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(Nc3ccccc3)nc(=O)n1CC2
InChIKey: OHTOTKYOBIXMDC-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 349.39, ALogP 3.23, HBA 6, HBD 1, PSA 65.38, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCC3CCCO3)c2)cc1
InChIKey: BJVDBTMUXBRJDJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.45, ALogP 3.45, HBA 3, HBD 2, PSA 71.19, QED 0.81
Compound (SMILES): CCNc1nc(NCC)n2c(SCC(=O)N3CC4(C)CC3CC(C)(C)C4)nnc2n1
InChIKey: LWVHFLOBORNJGX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.6, ALogP 2.9, HBA 9, HBD 2, PSA 100.34, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCCc4ccccc43)nc1n2CC(=O)O
InChIKey: OSQJWFBCSFSRRV-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 447.52, ALogP 3.44, HBA 7, HBD 1, PSA 101.21, QED 0.47
Compound (SMILES): O=C(NC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: JBAIIGDHJYASEP-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 519.61, ALogP 4.09, HBA 7, HBD 3, PSA 125.69, QED 0.34
Compound (SMILES): COc1ccccc1C1C=C(c2ccc(C)cc2)Nc2nnnn21
InChIKey: DXHCLZFIJIFBNJ-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 319.37, ALogP 3.05, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCOc1ccc2nc(NCCN=C(S)NCCCN(C)C)c(C#N)cc2c1
InChIKey: TWCMTPLQZRXVOY-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 400.55, ALogP 2.74, HBA 6, HBD 3, PSA 85.57, QED 0.25
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)o1
InChIKey: ADIPPCCQUCTDJD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.26, ALogP 3.03, HBA 3, HBD 1, PSA 50.44, QED 0.86
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)c2ccccc21
InChIKey: QASMAWBJQKNMRM-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 493.39, ALogP 5.06, HBA 5, HBD 1, PSA 90.43, QED 0.6
Compound (SMILES): CCOCc1nc(N)nc(O)c1Cc1ccc(OC(C)C)cc1
InChIKey: KLSOKKPCMIODRW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.39, ALogP 2.68, HBA 6, HBD 2, PSA 90.49, QED 0.82
Compound (SMILES): Cn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2sccc21
InChIKey: TWTARYHYLUADOR-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 314.37, ALogP 2.9, HBA 5, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)cc1
InChIKey: FIZHMAXMEZIINV-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 406.36, ALogP 4.4, HBA 6, HBD 2, PSA 81.32, QED 0.67
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1c(C)[nH]c2c(C)cccc12
InChIKey: LXTJBPRDFWLNHO-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 387.46, ALogP 3.52, HBA 4, HBD 2, PSA 105.1, QED 0.5
Compound (SMILES): Fc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: HDBUBFKXJLAWQX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.36, ALogP 4.4, HBA 2, HBD 2, PSA 37.28, QED 0.42
Compound (SMILES): CCOc1cc(NC(=O)CC(C)C)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: YRFVEONRPKUAIU-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 423.58, ALogP 4.15, HBA 5, HBD 3, PSA 81.18, QED 0.3
Compound (SMILES): CC(=O)Nc1ccccc1NC(=O)CC(C)(C)C
InChIKey: BSJWXTFSCUFKFF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 248.33, ALogP 3.02, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1
InChIKey: PIIUPWCGTSCLSW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data. (Class of assay: confirmatory) [Related pubchem assays: 2162 (confirmatory and SAR 12hLO data), 1452 (primary qHTS assay for 12hLO), 2163, 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.4, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1c(C)nc2nc(C)nn2c1C
InChIKey: PTEAKOBVKAXHQG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.49, ALogP 2.27, HBA 7, HBD 1, PSA 98.48, QED 0.57
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIKey: GDGRFVFYMJTMAH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.62, ALogP 5.09, HBA 2, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): O=C(CSC1=NCCS1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: IGASEPHYEKCOTG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.59, ALogP 3.03, HBA 6, HBD 1, PSA 78.84, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)CCCOc2ccc(Cl)cc2)cc1OC
InChIKey: IIEMKLLYERAPSC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.87, ALogP 3.88, HBA 4, HBD 1, PSA 56.79, QED 0.64
Compound (SMILES): Cn1c(N)c(C(=O)COc2ccc(C#N)cc2)c(=O)n(C)c1=O
InChIKey: AUIPUGBKGXGNTC-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 314.3, ALogP -0.2, HBA 8, HBD 1, PSA 120.11, QED 0.78
Compound (SMILES): O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1cccnc1
InChIKey: KMWLHPDASWYWCD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.32, ALogP 2.16, HBA 6, HBD 0, PSA 65.6, QED 0.58
Compound (SMILES): C=CCn1c(S)nnc1CCSCc1ccccc1
InChIKey: JDSDZCCZMGTYQG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.44, ALogP 3.23, HBA 5, HBD 1, PSA 30.71, QED 0.48
Compound (SMILES): NN=C(S)Nc1cccc(-c2nnc(S)o2)c1
InChIKey: LHXWPDUWZAYBJV-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 267.34, ALogP 1.6, HBA 6, HBD 4, PSA 89.33, QED 0.22
Compound (SMILES): COc1ccc(-n2ccnc2SCC(=O)Nc2ccc(OC)cc2OC)cc1
InChIKey: DKJCYHOIEGAIFC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.47, ALogP 3.63, HBA 7, HBD 1, PSA 74.61, QED 0.58
Compound (SMILES): O=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1)N1CCCCC1
InChIKey: BPFVRAVJQSULDG-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 342.42, ALogP 4.37, HBA 4, HBD 0, PSA 63.45, QED 0.61
Compound (SMILES): COC(=O)c1ccc(OCCOCCOc2cccc3ccc(C)nc23)cc1
InChIKey: PCRQHBQPWCVVBS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.43, ALogP 3.8, HBA 6, HBD 0, PSA 66.88, QED 0.41
Compound (SMILES): CCc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1
InChIKey: RRDFHGPQEZKYNR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 290.37, ALogP 3.97, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): O=C1C2C(c3ccccc3)CC=CC2[C@H](c2ccoc2)N1Cc1ccccc1
InChIKey: KSYOIXDDZBOZLY-GVWQBGCGSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 369.46, ALogP 5.34, HBA 2, HBD 0, PSA 33.45, QED 0.58
Compound (SMILES): Cl.O=C(NCCc1ccccn1)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12
InChIKey: PMPUASPHFSIPAQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 456.76, ALogP 6.23, HBA 3, HBD 1, PSA 54.88, QED 0.36
Compound (SMILES): Cc1ccccc1C(=O)NN1CC(C(=O)OCc2ccc(Cl)c(Cl)c2)CC1=O
InChIKey: SPRWMDLLYGLCIQ-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 421.28, ALogP 3.54, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): Cc1nn(C)c(C(=O)NC(=S)Nc2ccccc2O)c1Cl
InChIKey: INAPSNDMUYIEFW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.79, ALogP 2.21, HBA 5, HBD 3, PSA 79.18, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1cnc(C)cn1
InChIKey: BAUAFQVRBMQDMK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.3, ALogP 1.59, HBA 6, HBD 1, PSA 90.41, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccccc2Cl)nc1
InChIKey: MPSSZZXHIKTHQT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.71, ALogP 3.79, HBA 4, HBD 0, PSA 56.03, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(NS(=O)(=O)c2ccc(Br)s2)no1
InChIKey: QZRMQUKQYJNVKI-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 365.27, ALogP 3.6, HBA 5, HBD 1, PSA 72.2, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)no1
InChIKey: PYJQIIKZUMRREE-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 455.49, ALogP 2.92, HBA 7, HBD 1, PSA 118.81, QED 0.57
Compound (SMILES): CCNC(S)=Nc1scc(-c2ccccc2)c1C(=O)OCC
InChIKey: LQGIQJACWAZACY-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 334.47, ALogP 4.12, HBA 4, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): CN(CC(=O)NNC(=O)c1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: UPWDXUWCRQXRDY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 417.27, ALogP 1.47, HBA 5, HBD 2, PSA 108.47, QED 0.72
Compound (SMILES): CCCCC(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: FJXMAOZYXYZIQM-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 21547.58 nM (pChEMBL 4.670000076293945)
Descriptors: MW 279.34, ALogP 2.75, HBA 4, HBD 1, PSA 76.23, QED 0.61
Compound (SMILES): CCCNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: NGNOUNREWXUULT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.34, ALogP 0.97, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1
InChIKey: BWYNJRSVWGIMBC-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 372.47, ALogP 4.11, HBA 4, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: WVDQTICJJSVLMO-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 348.35, ALogP 4.53, HBA 4, HBD 1, PSA 80.65, QED 0.55
Compound (SMILES): COc1ccc(C2=NN=C(Nc3cc(S(=O)(=O)N(C)C)ccc3C)SC2)c(OC)c1
InChIKey: BUBNWPQQSXLHOK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 448.57, ALogP 3.18, HBA 8, HBD 1, PSA 92.59, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)N1CCCCCC1
InChIKey: JKAKFOPYPAQZLA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.84, ALogP 4.14, HBA 2, HBD 1, PSA 24.83, QED 0.5
Compound (SMILES): C=CCN=C(S)N(CC)c1cccc2ccccc12
InChIKey: DDUCZHXFLYSHNS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.4, ALogP 4.14, HBA 1, HBD 1, PSA 15.6, QED 0.38
Compound (SMILES): CCCCSc1cc(O)nc(N)n1
InChIKey: NQOJODYDJOKULT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 199.28, ALogP 1.66, HBA 5, HBD 2, PSA 72.03, QED 0.44
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1(O)c1ccccc1
InChIKey: NAYNCZOJDWVGEP-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 304.14, ALogP 2.64, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2
InChIKey: HEQCGAIERBEVQT-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 464.55, ALogP 3.31, HBA 6, HBD 1, PSA 93.01, QED 0.6
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1
InChIKey: JWFQWTMRWZJFAG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.41, ALogP 2.96, HBA 3, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): Cl.OC(COc1ccc(Br)cc1)CN1CCCC1
InChIKey: QGZZHXLSPNBBRB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 300.2, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cl.O.O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: CPLUEMOJNRCLHV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.02, ALogP 4.72, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])c1
InChIKey: QNZANUOCALRBID-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 325.38, ALogP 2.07, HBA 8, HBD 2, PSA 124.04, QED 0.49
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)cc1O)NCCN1C(=O)CSC1=O
InChIKey: HKKZGJWMJWYDPT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.79, ALogP 1.01, HBA 7, HBD 2, PSA 113.01, QED 0.72
Compound (SMILES): CSCCC(NC(=O)C1CCC(C)CC1)C(=O)NCc1ccco1
InChIKey: VOJSYWQZKRGPFO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.5, ALogP 2.96, HBA 4, HBD 2, PSA 71.34, QED 0.75