lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OCCOc2c(OC)cccc2OC)c1
InChIKey: LYCLQJCJLLWDFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.34, ALogP 3.17, HBA 5, HBD 0, PSA 46.15, QED 0.7
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCN2CCCCC2=O)CC1
InChIKey: WZYOHJAASCEDHS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.57, ALogP 3.58, HBA 4, HBD 0, PSA 66.92, QED 0.56
Compound (SMILES): Cc1ccc(Nc2ncc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc23)cc1Cl
InChIKey: SQHLGXOHGFZGTF-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 491.42, ALogP 6.56, HBA 4, HBD 1, PSA 48.47, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1Cl
InChIKey: HECOKSRQEZLTGY-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 318.19, ALogP 2.78, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: NVQXCCJACMJGKX-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 400.45, ALogP 1.39, HBA 9, HBD 0, PSA 114.73, QED 0.65
Compound (SMILES): Cc1cc(C)n2cc(CSc3nnc(SCc4cn5c(C)cc(C)nc5n4)s3)nc2n1
InChIKey: DWTDZQWVWWKWIL-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 468.64, ALogP 4.44, HBA 11, HBD 0, PSA 86.16, QED 0.34
Compound (SMILES): C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Cl)cc1
InChIKey: RWMZBDCKOOPLDX-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 410.89, ALogP 3.64, HBA 8, HBD 0, PSA 78.49, QED 0.36
Compound (SMILES): CN(C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1)C1CCOC1
InChIKey: BAADOCZWVJUVOK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.52, ALogP 1.2, HBA 5, HBD 0, PSA 79.39, QED 0.7
Compound (SMILES): C[n+]1cc(C(=O)N2CCCCC2)ccc1/C=C/c1c[nH]c2ccccc12.[I-]
InChIKey: CCGRILLSWYWEGO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.45, ALogP 3.79, HBA 1, HBD 1, PSA 39.98, QED 0.72
Compound (SMILES): O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)N1CCOCC1
InChIKey: FQDPURZQDJJLRZ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.4, ALogP 2.59, HBA 2, HBD 2, PSA 57.36, QED 0.9
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc3c(O)c(S(=O)(=O)c4ccccc4)c(=O)[nH]c3c2)cc1
InChIKey: CKMSCLPBNFCSKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.53, ALogP 4.44, HBA 5, HBD 3, PSA 116.33, QED 0.41
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1
InChIKey: LWXZQLWVQJYVLM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.46, ALogP 4.71, HBA 5, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): C/C(Cl)=C/Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: TZXLROIEGGQFOO-POHAHGRESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.81, ALogP 1.18, HBA 7, HBD 0, PSA 65.06, QED 0.84
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIKey: GZDBXDZKEVWWRH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.28, ALogP 1.05, HBA 5, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): Cc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: AIWKKFFJZDQGND-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 326.31, ALogP 2.58, HBA 5, HBD 0, PSA 89.75, QED 0.48
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1ccc2[nH]c(O)nc2c1
InChIKey: ZFOCWPMADJKODZ-ZZXKWVIFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 4408 nM (pChEMBL 5.360000133514404)
Descriptors: MW 406.19, ALogP 2.82, HBA 6, HBD 3, PSA 117.45, QED 0.44
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4ccccc4)nc3n(C)c2=O)c2ccccc21
InChIKey: UJYYHSDVNCCMQT-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.41, ALogP 3.67, HBA 7, HBD 0, PSA 74.83, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: RFJKPPTXMFFKLM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 458.54, ALogP 3.46, HBA 6, HBD 1, PSA 105.92, QED 0.52
Compound (SMILES): O=C(Nc1cccc(N2CCCC2)c1)c1cccs1
InChIKey: MXJSSBWIVHLFQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.37, ALogP 3.6, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(=O)Nc1ccc(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: VMBOTZDBDOQIBW-OQLLNIDSSA-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 368.35, ALogP 1.81, HBA 6, HBD 3, PSA 120.75, QED 0.55
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: NIMOJQVBEITANP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.37, ALogP 1.18, HBA 7, HBD 2, PSA 120.03, QED 0.53
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(-c4ccccc4)cc3)c(=O)c1n2C
InChIKey: DLSBLIJOMWKUCI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.49, ALogP 4.97, HBA 5, HBD 0, PSA 39.82, QED 0.44
Compound (SMILES): CCOc1ccccc1N1CN(C2CCCCC2)CN=C1S
InChIKey: ITSIPQHOTOMCRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.47, ALogP 3.74, HBA 4, HBD 1, PSA 28.07, QED 0.86
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: WEAZROGNZZIRPL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.75, ALogP 3.7, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CN1CCN(CC#CCC2(O)c3ccccc3-c3ccccc32)CC1
InChIKey: GUBKVNXOWWJJLD-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 332.45, ALogP 2.54, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): Cc1cc(NCc2ccccc2)nc(-c2ccccc2O)n1
InChIKey: RWTXTYULNIJWJI-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 291.35, ALogP 3.77, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Brc1ccc(-c2nnc(Cc3ccccc3)o2)cc1
InChIKey: JFBSIECKBRXIKV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.17, ALogP 4.09, HBA 3, HBD 0, PSA 38.92, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1NCC(=O)c1ccc(OC)cc1
InChIKey: AYBBFNQHHRWYQA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.33, ALogP 2.78, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(N3CCN(C)CC3)c(F)c2)cc1
InChIKey: FQGUTZLKVJPDKK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.5, ALogP 3.62, HBA 4, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): O=C1/C(=C\c2ccsc2)NC(=S)N1c1ccccc1
InChIKey: AYBQEWWUCWERSR-XYOKQWHBSA-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 286.38, ALogP 3.01, HBA 3, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCCC1
InChIKey: VVWNLFVAGHVRLA-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 251.33, ALogP 3.59, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)C1CC(=O)N(Cc2ccco2)C1
InChIKey: WJHCRSXYDYHOGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.5, ALogP 4, HBA 6, HBD 0, PSA 80.06, QED 0.55
Compound (SMILES): Cc1nc(N2CCOCC2)nc(N2CCCCC2C)c1[N+](=O)[O-]
InChIKey: XWUQCZBIVMKEQO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 1.91, HBA 7, HBD 0, PSA 84.63, QED 0.62
Compound (SMILES): Nc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: BMAXHAYPZCLHNX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 348.41, ALogP 2.76, HBA 7, HBD 1, PSA 80.4, QED 0.78
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1
InChIKey: GRTYCXLVPZOASL-LRVQLPGGSA-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 623.66, ALogP 3.32, HBA 10, HBD 0, PSA 124.04, QED 0.26
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)NNC(=S)Nc1ccccc1
InChIKey: GABPKGOYNYEOQW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.64, ALogP 3.94, HBA 7, HBD 3, PSA 78.94, QED 0.29
Compound (SMILES): Cc1cccc(CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)c1
InChIKey: GPPQGEVEQWTMHI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.51, ALogP 4.1, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): O=C(CCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZOPQBPNVFWRFSI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.44, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1ccc2cc(CN(Cc3ccco3)C(c3nnnn3C3CCCCC3)C(C)C)c(O)nc2c1
InChIKey: MBDUXQUNTFFCDU-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 490.61, ALogP 5.43, HBA 9, HBD 1, PSA 102.33, QED 0.33
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1
InChIKey: RLZMJMCIKMQGOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 507.06, ALogP 4.41, HBA 6, HBD 2, PSA 77.15, QED 0.34
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: UNXANWLTEPSEEA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.05, ALogP 2.66, HBA 5, HBD 1, PSA 90.03, QED 0.61
Compound (SMILES): CCN1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: KNLBJJWWKPSMLJ-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 401.49, ALogP 4.34, HBA 5, HBD 0, PSA 36.67, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SC(C)C)cc1
InChIKey: AYFWFAZRDBTCPM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.46, ALogP 4.58, HBA 6, HBD 0, PSA 73.31, QED 0.62
Compound (SMILES): CCN(CC(=O)NCc1cccs1)C(=O)c1ccc([N+](=O)[O-])o1
InChIKey: HUHKZRWHLKROMT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.36, ALogP 2.03, HBA 6, HBD 1, PSA 105.69, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIKey: XWHQTQYOMADXSL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.28, ALogP 3.15, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CCC1CSC(Nc2ccc(C(=O)/C=C/c3ccc(Oc4ccccc4)cc3)cc2)=N1
InChIKey: QFFSNQJKVMTZBJ-LICLKQGHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.56, ALogP 6.67, HBA 5, HBD 1, PSA 50.69, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)c1
InChIKey: FNVXUYXPDZPBHK-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 419.49, ALogP 2.22, HBA 7, HBD 1, PSA 79.7, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1NCn1c(=S)sc2ccccc21
InChIKey: VDHLXPKGMXLEFH-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 316.41, ALogP 4.2, HBA 5, HBD 2, PSA 54.26, QED 0.71
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: DIEHKEGWHSKJJZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.34, ALogP 4.21, HBA 4, HBD 3, PSA 96.53, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1SCc1cccc(Cl)c1
InChIKey: NLXCLGNICIBVBE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.34, ALogP 4.29, HBA 4, HBD 0, PSA 49.74, QED 0.77
Compound (SMILES): Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: HCIUROXHCABSQQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 434.44, ALogP 4.73, HBA 6, HBD 2, PSA 80.48, QED 0.62
Compound (SMILES): N#C/C(=C\c1cn(CCOc2ccccc2)c2ccccc12)C(=O)NCc1ccco1
InChIKey: VUZSZFJXWQQXLX-XDJHFCHBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.46, ALogP 4.54, HBA 5, HBD 1, PSA 80.19, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CSc2nnc(O)n2-c2cccnc2)cc1
InChIKey: DZQPQNQMPJHTJV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.48, ALogP 3.4, HBA 7, HBD 2, PSA 92.93, QED 0.66
Compound (SMILES): Cc1ccnc(NC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)c1
InChIKey: NHQPVEMHGPXVFO-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 350.4, ALogP 4.27, HBA 5, HBD 1, PSA 72.2, QED 0.55
Compound (SMILES): COc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc(OC)c1OC
InChIKey: VLWVGTMNKCLMGN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 561.64, ALogP 5.66, HBA 9, HBD 2, PSA 99.53, QED 0.25
Compound (SMILES): COc1ccc(C)cc1N=C(S)N1CCN(c2ccccn2)CC1
InChIKey: UYUMUOMARMYKFR-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 342.47, ALogP 3.14, HBA 4, HBD 1, PSA 40.96, QED 0.53
Compound (SMILES): COc1ccc(CN2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)cc1
InChIKey: FKBBHBYQYCDFRH-WBVHZDCISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.79, ALogP 2.64, HBA 5, HBD 0, PSA 68.2, QED 0.78
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cc(OC)ccc2OC)cc1
InChIKey: VRCGBBDOIJGWCX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.45, ALogP 2.72, HBA 8, HBD 0, PSA 76.62, QED 0.5
Compound (SMILES): CN(C)/C=C1\Cc2ccccc2C1=O
InChIKey: PTVLHYNESKGNCV-CSKARUKUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 187.24, ALogP 1.87, HBA 2, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
InChIKey: KSBPXWHAVZFDEM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.48, ALogP 3.15, HBA 7, HBD 1, PSA 87.89, QED 0.54
Compound (SMILES): COc1ccccc1CNn1c(-c2cccc(C)c2)nc2ccccc2c1=O
InChIKey: SORHQPWZTPIMBU-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 371.44, ALogP 4.12, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/Nc3nc[nH]n3)c3ccccc3C2=O)cc1
InChIKey: MNOSKNGFQFDHBC-MHWRWJLKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.36, ALogP 2.75, HBA 5, HBD 2, PSA 90.98, QED 0.56
Compound (SMILES): CCOc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1c(C)nn(C)c1C
InChIKey: ZSXLQQGNOAQWDA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.6, ALogP 3.89, HBA 6, HBD 1, PSA 93.53, QED 0.54
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2nc(-c3cccs3)ns2)cc1
InChIKey: MECRVHGRKOWNHX-CMDGGOBGSA-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 327.43, ALogP 4.23, HBA 5, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccccc3C(=O)O)o2)cc1
InChIKey: LMLAEGXSFCPUAF-WYMLVPIESA-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 388.38, ALogP 4.2, HBA 5, HBD 2, PSA 112.56, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4ccc(C)cc4)nc4ccncc43)c(C)o2)cc1OC
InChIKey: WRXPZRFYEQQRLN-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 486.6, ALogP 6.06, HBA 8, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): CCNc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-]
InChIKey: BBQSMTMPNVJDLE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.41, ALogP 0.99, HBA 9, HBD 2, PSA 147.95, QED 0.35
Compound (SMILES): Cn1c(NN)nc2sc3c(c2c1=O)CC(C)(C)OC3
InChIKey: JBMZPUGNAVIDRH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.35, ALogP 1.13, HBA 7, HBD 2, PSA 82.17, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3c(C)cccc3C)CC2)cc1OC
InChIKey: WHZPUPZTNKAMOJ-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 354.45, ALogP 3.28, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)Nc1ccccc1F
InChIKey: FKFSBPSKNWSTQS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 270.31, ALogP 3.96, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1cnc(NC(=O)c2ccco2)s1
InChIKey: ATYMTSQESJVQLV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 208.24, ALogP 2.3, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): Cc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: YQMWBUZLZWMAEM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.36, ALogP 2.67, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CN1c2ccccc2Oc2nnc(N3CCN(Cc4ccccc4)CC3)cc21
InChIKey: KKEGVNCPHQPGEI-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 373.46, ALogP 3.67, HBA 6, HBD 0, PSA 44.73, QED 0.7
Compound (SMILES): CCCCCN1C=CC=C/C1=C\C=C(C#N)C#N
InChIKey: VXKIUNAKLZHXAQ-OQLLNIDSSA-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 239.32, ALogP 3.42, HBA 3, HBD 0, PSA 50.82, QED 0.55
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2
InChIKey: RQZIJQKCYQVDMX-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 418.56, ALogP 2.62, HBA 6, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(=O)OCn2c(SC)nnc(C)c2=O)cc1OC
InChIKey: HWPCCZPXLLDXQB-SOFGYWHQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.42, ALogP 1.9, HBA 9, HBD 0, PSA 92.54, QED 0.41
Compound (SMILES): CCc1cc2c(cc3c(=O)n(CCCC(=O)NCc4ccccc4Cl)nc(CC)n32)s1
InChIKey: KMUIIBDJSZSSTK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457, ALogP 4.59, HBA 6, HBD 1, PSA 68.4, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)no2)cc1OC
InChIKey: QHIPQNVMPVSFGX-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 384.48, ALogP 4.4, HBA 5, HBD 0, PSA 64.8, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2CN(Cc2ccco2)Cc2cccs2)cc1
InChIKey: VTCCIEMEGJFJRC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.55, ALogP 3.27, HBA 9, HBD 0, PSA 94.12, QED 0.39
Compound (SMILES): CCc1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIKey: IXGSPDQACZJTAQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 280.37, ALogP 3.84, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)no1
InChIKey: PJCTXVVJPWATDP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.45, ALogP 3.03, HBA 6, HBD 2, PSA 101.3, QED 0.69
Compound (SMILES): CCc1nn(CCCC(=O)NCc2ccc(OC(C)C)cc2)c(=O)c2cc3occc3n12
InChIKey: MVEHDIPCMGDXNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.51, ALogP 3.69, HBA 7, HBD 1, PSA 90.77, QED 0.43
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)NCCCN3CCC(C)CC3)c(=O)c2cc1OC
InChIKey: OOBNMRFHQBFNDO-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 474.6, ALogP 2.51, HBA 7, HBD 2, PSA 105.66, QED 0.46
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3cccc(OC)c3OC)ccc21
InChIKey: OTSSYHNUHICULA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.44, ALogP 5.08, HBA 4, HBD 1, PSA 52.49, QED 0.53