lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCC(=O)N(CC(=O)NC1CCCC1)c1cccc(F)c1)Nc1ccccn1
InChIKey: JKZFDYXJBLXYDI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 426.49, ALogP 3.42, HBA 4, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1Br)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIKey: YMDYTGVQHRBUEB-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 458.32, ALogP 6.3, HBA 4, HBD 1, PSA 60.06, QED 0.34
Compound (SMILES): Cc1cccc(OCCCN2CCOCC2)c1C
InChIKey: VXIWAAYIIYSTKJ-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 249.35, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC2CCCO2)c1C
InChIKey: AWYJPQHYSWCQEL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473, ALogP 4.9, HBA 7, HBD 1, PSA 89.87, QED 0.37
Compound (SMILES): O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cnccn1
InChIKey: PKIXCYYYKYEXOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.76, ALogP 2.22, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)s3)cc2)CC1
InChIKey: MFIBEKFYSPVTCF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.38, ALogP 2.7, HBA 5, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): COCCNC(=O)c1ccc(-n2c(SCc3cc(F)ccc3F)nc3ccccc3c2=O)cc1
InChIKey: UHJZTUZCYNOFOT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 481.52, ALogP 4.33, HBA 6, HBD 1, PSA 73.22, QED 0.23
Compound (SMILES): O=C(COC(=O)c1cccnc1Cl)c1ccc(Cl)cc1Cl
InChIKey: YFCULZVKMYBZLJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 344.58, ALogP 4.08, HBA 4, HBD 0, PSA 56.26, QED 0.48
Compound (SMILES): O=C(Nc1cccc2c1N=S=N2)c1ccc(F)cc1
InChIKey: ZSUQMWFHCBLNAL-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 273.29, ALogP 3.8, HBA 3, HBD 1, PSA 53.82, QED 0.76
Compound (SMILES): Cc1ccc([S+]([O-])Cc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)o2)cc1
InChIKey: NVBCYBWVLZGXME-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 426.49, ALogP 3.09, HBA 5, HBD 0, PSA 89.96, QED 0.59
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIKey: GNMDFDYEKHLYAW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.89, ALogP 1.63, HBA 7, HBD 2, PSA 119.65, QED 0.6
Compound (SMILES): Cc1ccc(CNS(=O)(=O)N(C)C)cc1
InChIKey: ONLOGVYOIGFUPF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.32, ALogP 0.89, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1ccccn1
InChIKey: GFYPGWYNUWMVPC-XYOKQWHBSA-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 251.25, ALogP 3.05, HBA 4, HBD 0, PSA 79.82, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC(C)(C)C)Cc2cccs2)cc1
InChIKey: ORPAOOKGFJTJOV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.59, ALogP 1.98, HBA 6, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CSc1nc(C)c(C(=O)C[n+]2ccccc2)cc1C#N.[Br-]
InChIKey: OXLVROHQVKSHBY-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.36, ALogP 2.15, HBA 4, HBD 0, PSA 57.63, QED 0.49
Compound (SMILES): CON(C)c1nc(OCC#N)nc(N(C)C)n1
InChIKey: NBWJNOIJXPDDOZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.25, ALogP -0.16, HBA 8, HBD 0, PSA 87.4, QED 0.65
Compound (SMILES): N#CC1=C(N)Oc2cc(N)ccc2C1c1cccnc1
InChIKey: RERQDENPVRSMPR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.29, ALogP 1.88, HBA 5, HBD 2, PSA 97.95, QED 0.77
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1cc(Cl)ccc1C#N
InChIKey: QRCNADYEMNSBRW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.26, ALogP 3.37, HBA 4, HBD 2, PSA 85.23, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: IZXIEFMHCBDPSE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.36, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)N1CCOCC1
InChIKey: GHFUXARNTUREFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 2.22, HBA 5, HBD 2, PSA 92.89, QED 0.83
Compound (SMILES): CC1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIKey: CIKLPZZOYFLLRA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.41, ALogP 3.3, HBA 4, HBD 0, PSA 49.62, QED 0.63
Compound (SMILES): COCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C
InChIKey: OSQOZSCCROVIBB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.54, ALogP 3.33, HBA 8, HBD 1, PSA 92.83, QED 0.69
Compound (SMILES): CN(CC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: HFFHUVQYLYAALS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 407.47, ALogP 1.9, HBA 6, HBD 2, PSA 97.7, QED 0.73
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: GYOCCNPXVPSCMW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 451.44, ALogP 3.41, HBA 9, HBD 1, PSA 135.92, QED 0.19
Compound (SMILES): CC1CCCCN1Cc1c(O)ccc2c(O)c(-c3nc4ccccc4s3)c(=N)oc12
InChIKey: FJXFMZQRQJNTQF-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 421.52, ALogP 4.97, HBA 7, HBD 3, PSA 93.58, QED 0.43
Compound (SMILES): CCc1cccc2[nH]c3cc([N+](=O)[O-])ccc3c12
InChIKey: BPKFPCLKVKNLEE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 240.26, ALogP 3.79, HBA 2, HBD 1, PSA 58.93, QED 0.55
Compound (SMILES): O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: QRSQIARFCOHQNS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.51, ALogP 3.3, HBA 7, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: ZJVCYHHMPUWDCV-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 419.53, ALogP 3.75, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)C1CCCN(C(=O)CN2CCCC2=O)C1
InChIKey: VTZZJTQBWKJAAE-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 382.38, ALogP 2.75, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): Cl.Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2
InChIKey: YEWHJCLOUYPAOH-PFEQFJNWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2cncc(Br)c2)cc1S(=O)(=O)N(C)C
InChIKey: NBAORMBLVYBTBI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.28, ALogP 2.66, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): CCN1CN(CCc2ccccc2)CN=C1S
InChIKey: VQYGELHMXOZDMK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.38, ALogP 2.07, HBA 3, HBD 1, PSA 18.84, QED 0.82
Compound (SMILES): Cc1cccc(OCCCN2CCCCCC2)c1
InChIKey: USZCTAGGFGBSBS-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 247.38, ALogP 3.64, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCCCN3CC(C)CC(C)C3)cc12
InChIKey: QNYWPZZDXOOIGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.5, ALogP 4.39, HBA 4, HBD 1, PSA 58.37, QED 0.67
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: PJSUJCOCIIMTHZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.63, ALogP 2.76, HBA 5, HBD 0, PSA 78, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: DCAFNFXHBZDVQE-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 432.4, ALogP 3.12, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): Cc1oc(CC(C)C)c(CN)c1C(=O)O.Cl
InChIKey: YFUYATAFSLYBHV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.26, ALogP 1.94, HBA 3, HBD 2, PSA 76.46, QED 0.8
Compound (SMILES): CCN(Cc1ccccc1)C(c1ccncc1)c1nnnn1C(C)(C)C
InChIKey: RDVNOWAVQCYSRI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 3.43, HBA 6, HBD 0, PSA 59.73, QED 0.68
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N2CCOCC2)c1C
InChIKey: SAWWFCLRGBJCNT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.32, ALogP 1.28, HBA 4, HBD 1, PSA 71.63, QED 0.85
Compound (SMILES): CCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1OC
InChIKey: OIDZZJDAVCXQOC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.4, ALogP 3.8, HBA 3, HBD 1, PSA 46.5, QED 0.94
Compound (SMILES): O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: KWCQZJXNWPEYSJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 502.46, ALogP 3.42, HBA 4, HBD 0, PSA 74.76, QED 0.6
Compound (SMILES): CCOCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C
InChIKey: NKGWBIAGODXUOS-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.4, ALogP 1.65, HBA 6, HBD 1, PSA 77.63, QED 0.69
Compound (SMILES): C=CCSc1nc(N)c2c(C)c(C)sc2n1
InChIKey: QNVCAWNRXRVYSQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 251.38, ALogP 3.17, HBA 5, HBD 1, PSA 51.8, QED 0.52
Compound (SMILES): O=C(Nc1ccncc1)C1COc2ccccc2O1
InChIKey: RNZFHXNLEHIXBN-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 256.26, ALogP 1.86, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): CCOc1ccc(CCN2C(=O)CCC2(C)C(=O)NC(C)CC)cc1OCC
InChIKey: VRTMOKPONOXVKG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 390.52, ALogP 3.32, HBA 4, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1
InChIKey: AEFAEYKBOOODTA-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 431.93, ALogP 2.92, HBA 8, HBD 1, PSA 95.8, QED 0.47
Compound (SMILES): CCOc1ccc(CC(=O)OCn2nnc3ccccc3c2=O)cc1
InChIKey: CWAUSOMWVUTBLV-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 = 24409.32 nM (pChEMBL 4.610000133514404)
Descriptors: MW 339.35, ALogP 1.93, HBA 7, HBD 0, PSA 83.31, QED 0.64
Compound (SMILES): COc1ccc2[nH]cc(/C=C/C(=O)c3ccccc3)c2c1
InChIKey: VHJOXIBXXLVAKG-JXMROGBWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.32, ALogP 4.07, HBA 2, HBD 1, PSA 42.09, QED 0.58
Compound (SMILES): COC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1
InChIKey: VOARYOHPFVQNSX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.17, ALogP 3.38, HBA 4, HBD 1, PSA 60.33, QED 0.94
Compound (SMILES): COC(=O)C(Cc1ccc(O)cc1)N1Cc2ccccc2C1=O
InChIKey: MQNQUGSOOIABBZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 311.34, ALogP 2.13, HBA 4, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): C=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C)n(C)c1=O
InChIKey: OSMUMZKHIFHWKP-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 314.35, ALogP 0.42, HBA 8, HBD 0, PSA 79.64, QED 0.66
Compound (SMILES): O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1
InChIKey: MUYPMCWJNCWCHX-GUSDSWBTSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.44, ALogP 3.62, HBA 5, HBD 2, PSA 103.78, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(N)cc1
InChIKey: DCVSWMVFHSQIJJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.28, ALogP 2.53, HBA 3, HBD 2, PSA 64.35, QED 0.81
Compound (SMILES): Cc1csc(/C(C#N)=C2\C(=O)Nc3ccc(F)cc32)n1
InChIKey: LJGHSLYZFGOUGX-BENRWUELSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.3, ALogP 2.98, HBA 4, HBD 1, PSA 65.78, QED 0.65
Compound (SMILES): CCOc1ccc(CC2NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChIKey: VQAZFFDEYWLNPR-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 399.53, ALogP 4.71, HBA 5, HBD 1, PSA 48.95, QED 0.63
Compound (SMILES): CC(C)(CN)CC(=O)O.Cl
InChIKey: BPUHHUKKURJDMN-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 131.17, ALogP 0.45, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1
InChIKey: ORLGBRDDYWUNLH-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 345.4, ALogP 3.57, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CCCC1
InChIKey: QGQJWCACUBFPJF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.92, ALogP 1.71, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): COc1ccc(N(C(=O)Cn2nnc3ccccc32)C2(C(=O)NC3CCCC3)CCCCC2)cc1
InChIKey: LUAZMHGYRVKZHP-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 7887 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.59, ALogP 4.23, HBA 6, HBD 1, PSA 89.35, QED 0.55
Compound (SMILES): COP(=O)(OC)C(Nc1ccccn1)c1ccccc1
InChIKey: GENJVFZMLOTKPR-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 292.28, ALogP 3.68, HBA 5, HBD 1, PSA 60.45, QED 0.82
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)coc2c1
InChIKey: RCZASMAMEPGKAQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.43, ALogP 3.72, HBA 5, HBD 1, PSA 69.17, QED 0.59
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cc4c(cc3Cl)OCO4)ccc12
InChIKey: CKYCEFTUODMZKE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.84, ALogP 4.39, HBA 6, HBD 1, PSA 95.2, QED 0.58
Compound (SMILES): CC(Nc1nc(-c2ccccc2F)nc2ccccc12)c1ccccc1
InChIKey: PTEHHMVRHOYERK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 3658.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 343.41, ALogP 5.61, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N1CCCC(c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1
InChIKey: OAFMYYRGGPIMQF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.97, ALogP 3.64, HBA 8, HBD 1, PSA 97.03, QED 0.48
Compound (SMILES): CCn1c(=O)n(CC(=O)Nc2cc(OC)ccc2OC)c(=O)c2ccccc21
InChIKey: UOVQVVWNOMGBSF-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 383.4, ALogP 1.84, HBA 7, HBD 1, PSA 91.56, QED 0.7
Compound (SMILES): COc1ccc(OC)c(CNC(=O)C2CCN(C(=O)N(C)C)CC2)c1
InChIKey: XLAOMBKJIQEQDA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 349.43, ALogP 1.71, HBA 4, HBD 1, PSA 71.11, QED 0.88
Compound (SMILES): COc1ccc2[nH]cc(C(=O)CN(C)CCc3ccc(OC)c(OC)c3)c2c1
InChIKey: ZVEVPRYEJXVWQW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.46, ALogP 3.55, HBA 5, HBD 1, PSA 63.79, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)NC(C)c1ccc2c(c1)CCCC2
InChIKey: CCPUKZMNRSCEHN-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 293.41, ALogP 4.36, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CCC(O)CNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIKey: HUFWLNXZPDIUGV-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 401.54, ALogP 3.53, HBA 8, HBD 2, PSA 85.09, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)NCc3ccc4c(c3)OCO4)nn2)cc1OC
InChIKey: YWURJUOBECJJES-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 439.49, ALogP 3.3, HBA 8, HBD 1, PSA 91.8, QED 0.53
Compound (SMILES): CC1(C)CC2CC(C)(CN2Cc2cccc([N+](=O)[O-])c2)C1
InChIKey: GQOSNBDGQBEHJN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.39, ALogP 4, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NC2CCCCC2)cn1C
InChIKey: ZURWYNQAERPNFA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.38, ALogP 1.42, HBA 5, HBD 1, PSA 77.4, QED 0.85
Compound (SMILES): C=CCNC(S)=NNC(=O)c1csc(CC)c1
InChIKey: OJQMAAIAGMQSMX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 269.39, ALogP 2.02, HBA 3, HBD 3, PSA 53.49, QED 0.25
Compound (SMILES): Br.c1ccc(-c2nc(CSc3nnnn3-c3ccccc3)cs2)cc1
InChIKey: WUKPWNLYVWWOGT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.46, ALogP 4.08, HBA 7, HBD 0, PSA 56.49, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)cc1
InChIKey: MPIVYELYHIUTIW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.97, ALogP 3.92, HBA 8, HBD 4, PSA 159.71, QED 0.24
Compound (SMILES): CC(C)CC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1
InChIKey: YDIYQWBKEXSHHA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.52, ALogP 3.06, HBA 6, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): CCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO
InChIKey: GCYDAQYTXSKWPU-PQNGQFLHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.54, ALogP 5.25, HBA 4, HBD 1, PSA 59, QED 0.59
Compound (SMILES): Cc1csc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1
InChIKey: IOEVCSMKLPIYDB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 346.42, ALogP 4.31, HBA 5, HBD 1, PSA 67.77, QED 0.6
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIKey: QSZCJFHLJBAOOH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.45, ALogP 3.78, HBA 6, HBD 1, PSA 108.93, QED 0.48
Compound (SMILES): CC(C)CN(C(=O)CN1CCN(c2ccccc2F)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: BXBABZWJQNCXJQ-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 474.58, ALogP 1.73, HBA 7, HBD 2, PSA 107.67, QED 0.6
Compound (SMILES): CSc1ccc(Cl)c(C(=O)NCCOc2cc(C)ccc2C(C)C)c1
InChIKey: PXIUEQMHXTWAKT-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 377.94, ALogP 5.3, HBA 3, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)S/C(=C\c3c(Cl)cccc3Cl)C2=O)CC1
InChIKey: KWCGBXJFGTYYJI-ZROIWOOFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.33, ALogP 2.31, HBA 6, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): Cc1ccccc1CC1(CO)CCCN(C(=O)c2ccc3ncccc3c2)C1
InChIKey: QYBLZPWSLKGRGI-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 374.48, ALogP 4, HBA 3, HBD 1, PSA 53.43, QED 0.75
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C
InChIKey: SEUSFYFZUKTUQL-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 484.58, ALogP 3.23, HBA 10, HBD 0, PSA 94.09, QED 0.47
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)N4CCN(c5ccc(F)cc5)CC4)sc3n2)cc1
InChIKey: VMLAJRDMUUJJPE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.54, ALogP 4.48, HBA 6, HBD 0, PSA 50.08, QED 0.46
Compound (SMILES): O=C(Oc1ccc(OC(=O)c2ccco2)c(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccco1
InChIKey: JYEQWUYFZAEKMC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.86, ALogP 4.8, HBA 8, HBD 0, PSA 113.02, QED 0.29
Compound (SMILES): CCCN1Cc2cccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c2C1=O
InChIKey: GUMRKGOMKVSHAM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.48, ALogP 4.85, HBA 3, HBD 2, PSA 78.09, QED 0.49
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1N
InChIKey: UIVQOUVTCNRONU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 28528 nM (pChEMBL 4.539999961853027)
Descriptors: MW 235.72, ALogP 2.78, HBA 3, HBD 1, PSA 43.84, QED 0.87
Compound (SMILES): O=C(NN=C1CCCC1)c1cccc(O)c1
InChIKey: FBBNPTDKDHUARI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.26, ALogP 2.05, HBA 3, HBD 2, PSA 61.69, QED 0.75