lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCCCC(=O)NC(C)CC)c(=O)c2cc1OCC
InChIKey: VLEJKJPTVFVDMU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 419.52, ALogP 2.96, HBA 6, HBD 2, PSA 102.42, QED 0.52
Compound (SMILES): O=C(NCC1CCCO1)c1cccnc1NCc1ccc(F)cc1
InChIKey: SMJMNZUWMTYTII-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.38, ALogP 2.74, HBA 4, HBD 2, PSA 63.25, QED 0.86
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NCc2nnnn2-c2ccccc2)cc1
InChIKey: VKYVENYWRUQKDK-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 357.4, ALogP 1.34, HBA 7, HBD 1, PSA 106.84, QED 0.67
Compound (SMILES): COC(=O)C1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1
InChIKey: CNQJGOUWPQEPPO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.78, ALogP 2.56, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@@H]4O[C@@H]([C@H]5ON=C(c6ccc(Cl)cc6Cl)[C@H]54)[C@@H]3C2=O)cc1
InChIKey: KTGCQUHDEWMLFZ-AEVHBADWSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 443.29, ALogP 3.61, HBA 5, HBD 0, PSA 68.2, QED 0.67
Compound (SMILES): CCOC(=O)C(NC(=O)CC)(Nc1ccccc1)C(F)(F)F
InChIKey: BGYZGYSWCLYBCS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.3, ALogP 2.45, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): COc1ccc(OC)c(N2Cc3cc(C)c(C)cc3C2)c1
InChIKey: PBTYGGSCITYNLD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.37, ALogP 3.84, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCN=C(S)NNC(=O)C1CCN(Cc2ccccc2)CC1
InChIKey: WAWWCVNYBJNRAU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.46, ALogP 1.83, HBA 3, HBD 3, PSA 56.73, QED 0.34
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)C1CCCN(C2CCSCC2)C1
InChIKey: LEJHIUNKJREDRV-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 337.92, ALogP 4.44, HBA 3, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1cccnc1NC(=O)Nc1cccc2ccccc12
InChIKey: LENQREFITAECTR-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 277.33, ALogP 4.19, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): COc1ccc(Nc2c(-c3ccco3)nc3cccc(C)n23)cc1
InChIKey: SMUFVIMLCJWQML-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.36, ALogP 4.65, HBA 5, HBD 1, PSA 51.7, QED 0.59
Compound (SMILES): O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](CCCCO)N1
InChIKey: HARFDEQUJYPSET-KGLIPLIRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.35, ALogP 1.97, HBA 3, HBD 4, PSA 85.35, QED 0.63
Compound (SMILES): CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@H]2[C@H]1O
InChIKey: UNFWWIHTNXNPBV-NXHBMOQBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.35, ALogP -2.93, HBA 9, HBD 5, PSA 129.51, QED 0.36
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)NCC(C)(C)N2CCOCC2)c1.O=C(O)C(=O)O
InChIKey: ZBZQLEDLGJILJO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.45, ALogP 1.28, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NN=C(S)NC2CCCCC2)cc1OC
InChIKey: UMBMNHIANPTDOF-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 337.45, ALogP 2.56, HBA 4, HBD 3, PSA 71.95, QED 0.33
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnnn1C
InChIKey: APQJYKUQUGXGIX-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 403.49, ALogP 2.85, HBA 9, HBD 1, PSA 99, QED 0.48
Compound (SMILES): CCCCN(CC)C(S)=Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: HXZYFUQPQOAXCW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.61, ALogP 4.33, HBA 4, HBD 1, PSA 34.97, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)cc2)CC1
InChIKey: FQIAIFNIDXAKHN-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 486.51, ALogP 1.29, HBA 7, HBD 2, PSA 142.19, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: MTXKLFADNRPEMS-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 486.62, ALogP 3.46, HBA 8, HBD 0, PSA 84.22, QED 0.48
Compound (SMILES): CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4cccs4)c3)nn2)CC1
InChIKey: VOJIUXQIUGXGLD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.56, ALogP 4.24, HBA 6, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): CC(C)C(=O)Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12
InChIKey: KIPNREYNRAWTMM-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 409.46, ALogP 4.13, HBA 4, HBD 1, PSA 65.79, QED 0.7
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)c2oc3cc(Br)ccc3c2C)cc1
InChIKey: ZHOYRBPXSDHRAO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.32, ALogP 6.25, HBA 3, HBD 0, PSA 46.59, QED 0.37
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2cc1OC(=O)N1CCOCC1
InChIKey: PQLPXYDIKRXPGJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Parental Cell Counter Screen for Stat Signaling Pathway Assay. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.44, ALogP 3.73, HBA 6, HBD 1, PSA 97.66, QED 0.54
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)=N/C1=C\C=C\c1ccco1
InChIKey: BFUPUTNYJMGQRD-NQDFZQDQSA-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 299.71, ALogP 3.83, HBA 4, HBD 0, PSA 51.8, QED 0.64
Compound (SMILES): COc1cc(OC)c(NC2(c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: TVNSXPZXDDCBNG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.85, ALogP 4.74, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2cccs2)C1=S
InChIKey: FXLDSWUHIFVNKM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.47, ALogP 2.84, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CCc1cccc(NC(=O)COC(=O)c2cn(CC)c3nc(C)ccc3c2=O)c1
InChIKey: ZPEGAEDZTKFCFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 3.08, HBA 6, HBD 1, PSA 90.29, QED 0.65
Compound (SMILES): COc1cccc2sc3ccc(NCCC4CCCN4C)cc3c(=O)c12
InChIKey: LAELEPPDLGFLIW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.5, ALogP 4.32, HBA 5, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: JOOSMPPDFCAOKT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 521.62, ALogP 4.55, HBA 7, HBD 0, PSA 72.6, QED 0.35
Compound (SMILES): O=C(CSc1nccc(O)n1)Nc1ccccc1Sc1ccccc1
InChIKey: XYPYBQRAUKAWNI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 369.47, ALogP 4.06, HBA 6, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2cccn2)c1
InChIKey: KAQKADQAEHPAII-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 268.29, ALogP 1.14, HBA 6, HBD 0, PSA 70.42, QED 0.83
Compound (SMILES): CCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3OC)nnc12
InChIKey: YPHJVSFDBXFXEF-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 372.45, ALogP 2.32, HBA 8, HBD 2, PSA 107.43, QED 0.64
Compound (SMILES): CCn1c(SCc2ccc(C(=O)OC)o2)nnc1-c1c[nH]c2ccccc12
InChIKey: XZUNTPSMGIESMC-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 382.45, ALogP 4.12, HBA 7, HBD 1, PSA 85.94, QED 0.4
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: UMEXZJCJJUGNAP-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 = 1412537.5 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 439.48, ALogP 5.35, HBA 6, HBD 1, PSA 64.11, QED 0.4
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1F
InChIKey: LWENSEIGMFLVJS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.93, ALogP 4.56, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): COc1ccc(N(CC(=O)Nc2nc3ccc(C)cc3s2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: GQWGPLPTWBAFEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 499.62, ALogP 3.8, HBA 8, HBD 1, PSA 106.42, QED 0.41
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: XEHZGYNIGPCKHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.52, ALogP 3.97, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12
InChIKey: YYHRIPOTIDONSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.44, ALogP 3.42, HBA 5, HBD 1, PSA 50.28, QED 0.67
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2F)CC1
InChIKey: QXCUWXQIHUUNJS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.45, ALogP 1.67, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): Cc1ccccc1N=C([S-])/C(=C(\O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccccc1
InChIKey: VCSLRTYQRLDYII-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.48, ALogP 4.66, HBA 5, HBD 1, PSA 79.61, QED 0.13
Compound (SMILES): O=C(CN1CCOCC1)NCCNC(=O)CN1CCOCC1
InChIKey: BQZMJJUUMSZAHF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.39, ALogP -2.12, HBA 6, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2cn[nH]c2)cc1
InChIKey: GYSYYSUYSCWOQH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.44, ALogP 3.05, HBA 5, HBD 2, PSA 84.83, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2c2ccccc2)cc1
InChIKey: AKCCMDDQDPAJER-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 456.59, ALogP 3.7, HBA 4, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): COc1ccccc1Nc1cc(C(=O)NC2CCC(C)CC2)c2ccccc2n1
InChIKey: BNTSEWVCQCMIOX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.5, ALogP 5.3, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C1(C)CC(C)(C)N2C(=O)N1c1ccccc1
InChIKey: KEKXZHWWNWDHNT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.41, ALogP 4.54, HBA 2, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(Nc1cccc(O)c1)c1noc2c1CCc1ccccc1-2
InChIKey: URRAEHCQHZSLIK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.32, ALogP 3.4, HBA 4, HBD 2, PSA 75.36, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3nc(SCc4ccc(F)cc4)[nH]c3c2)cc1
InChIKey: HASQIDZRXKHHII-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 405.5, ALogP 5.23, HBA 3, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): Cc1ccsc1CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1
InChIKey: OPIZCUBYNKNFOR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.85, ALogP 5.15, HBA 3, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: XXOYUNQCBYNWNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.78, ALogP 2.91, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): O=S(=O)(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Cl)cc1)N2)c1ccccc1
InChIKey: DEXVFDNMCKSIRH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.95, ALogP 4.79, HBA 6, HBD 2, PSA 88.91, QED 0.44
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1
InChIKey: QYUFUYCMLKOCMZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.57, ALogP 3.8, HBA 5, HBD 0, PSA 80.06, QED 0.6
Compound (SMILES): Cc1cc(C)c(-n2c(O)nnc2SCc2nc3ccccc3s2)c(C)c1
InChIKey: IPZWQGRVXNPNCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.51, ALogP 4.8, HBA 7, HBD 1, PSA 63.83, QED 0.51
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1ccc([N+](=O)[O-])o1
InChIKey: MKONSXYWPKWQTQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 307.26, ALogP 3.19, HBA 6, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(SCCOc2ccccc2Cl)nc1)N1CCCC1
InChIKey: TZFKITPEXWRCSS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.94, ALogP 3.69, HBA 5, HBD 0, PSA 59.5, QED 0.53
Compound (SMILES): COc1ccc(Cc2c(O)nc(SCC(=O)c3ccc(OC)cc3)nc2O)cc1
InChIKey: GIYINKBHUKLJMP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.47, ALogP 3.47, HBA 8, HBD 2, PSA 101.77, QED 0.33
Compound (SMILES): CN(CCC#N)CC(=O)Nc1ccc(NC(=O)CN(C)CCC#N)cc1
InChIKey: RGAJQRZKKQXIEQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.43, ALogP 1.25, HBA 6, HBD 2, PSA 112.26, QED 0.65
Compound (SMILES): CCCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1
InChIKey: QFZJKGITFDDTTP-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 363.46, ALogP 4.66, HBA 6, HBD 0, PSA 73.31, QED 0.45
Compound (SMILES): OC(CN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIKey: PNWMQQKQDQGVLS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.83, ALogP 3.2, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIKey: CMBONPJLQVAPQD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 494.64, ALogP 2.55, HBA 6, HBD 2, PSA 115.89, QED 0.52
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3Cc2ccc(F)cc2)C1
InChIKey: SYPAGUSSZGJQCG-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 507.59, ALogP 4.17, HBA 7, HBD 0, PSA 73.54, QED 0.39
Compound (SMILES): Clc1cccc(NCc2nnc(SCc3ccc(Cl)cc3Cl)o2)c1
InChIKey: XQWNZDOKEOWJGW-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 400.72, ALogP 5.93, HBA 5, HBD 1, PSA 50.95, QED 0.52
Compound (SMILES): O=Cc1nc(-c2ccc(Cl)cc2)n2ccccc12
InChIKey: WMDCWTLEGLJZAU-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 256.69, ALogP 3.47, HBA 3, HBD 0, PSA 34.37, QED 0.66
Compound (SMILES): CCn1c(SCc2ccccc2C)nc(=O)c2c(C(=O)OC)cc(C3CC3)nc21
InChIKey: WNQCIDIHVOBFNI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.51, ALogP 4.08, HBA 7, HBD 0, PSA 74.08, QED 0.35
Compound (SMILES): COc1cccc(-c2cncnc2NCc2cccs2)c1
InChIKey: BHNGHXARKBYTKK-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 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: OIKLSPRMYLRBPV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.49, ALogP 4.45, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1
InChIKey: RMDBQDQUGXNAGF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.36, ALogP 1.49, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccnc1NCCc1c[nH]c2ccccc12
InChIKey: XZRKMLTVFCCYGB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.3, ALogP 3.13, HBA 4, HBD 2, PSA 83.85, QED 0.56
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1
InChIKey: YZFQRBOOYQRNJD-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.4, ALogP 2.39, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): CC(NC(=O)c1ccco1)C(c1cccs1)N1CCOCC1
InChIKey: CSTWPNCFDRGOBF-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 320.41, ALogP 2.53, HBA 5, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): COc1ccc(CN(C(=O)c2oc3ccc(F)cc3c2C)C2CCS(=O)(=O)C2)cc1
InChIKey: VPZSSDCJGRKYCQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.49, ALogP 3.72, HBA 5, HBD 0, PSA 76.82, QED 0.62
Compound (SMILES): Cc1ccc(OCCCC(=O)N2CCOCC2)c(C)c1
InChIKey: PILOBRRXFYKJKK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 277.36, ALogP 2.32, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCCCN3CCc4ccccc4C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: NIOIBFKJMZBWEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 571.77, ALogP 5.78, HBA 6, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): CC(=O)Oc1ccc(/C=C2\N=C(C3CCCCC3)OC2=O)cc1
InChIKey: AXZJZYDAGWVMSD-WJDWOHSUSA-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 313.35, ALogP 3.49, HBA 5, HBD 0, PSA 64.96, QED 0.49
Compound (SMILES): Cc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O
InChIKey: FNPUYOVZKMKXSP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.8, ALogP 3.75, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): Cc1nc2c(C(=O)N3CCOCC3)cnn2c(C)c1Cc1cccc(Cl)c1
InChIKey: PXMQKORBMOFUKK-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 384.87, ALogP 3.06, HBA 5, HBD 0, PSA 59.73, QED 0.7
Compound (SMILES): CCCCOc1ccc(C(=O)NCC(=O)NCCOc2ccccc2)cc1
InChIKey: YIFYXQICLGQNFS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.45, ALogP 2.79, HBA 4, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): O=C(NCCC1=CCCCC1)c1cnsn1
InChIKey: HYWWZUPKPWHIMD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 237.33, ALogP 2.16, HBA 4, HBD 1, PSA 54.88, QED 0.82
Compound (SMILES): CCNc1nc(N)nc(Oc2ccc(OCCOc3ccccc3)nn2)n1
InChIKey: NVSJUYNCZWCLQC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.39, ALogP 1.93, HBA 10, HBD 2, PSA 130.19, QED 0.54
Compound (SMILES): Cc1ccc(CNc2cc(C(=O)O)ccc2Cl)s1
InChIKey: FJQCASYODYFNMN-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 281.76, ALogP 4.02, HBA 3, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIKey: BXCDSYZHHWMDFV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.45, ALogP 4.49, HBA 5, HBD 0, PSA 75.81, QED 0.48
Compound (SMILES): CCOCCCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2c(oc3ccccc32)c1=O
InChIKey: LZPOLJLOBRJSIV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.58, ALogP 4.92, HBA 7, HBD 1, PSA 86.36, QED 0.21
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: VQYBYCNBKCIVKL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.48, ALogP 3.96, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)C2CCN(c3nc4ccccc4n(C)c3=O)CC2)cc1
InChIKey: CKJVROIEQXFVFH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.54, ALogP 3.25, HBA 6, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)N(C(C)C)C(=O)C1(NC(=O)C1CCCCC1)C(F)(F)F
InChIKey: IEUWPCFLIBYUFF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.4, ALogP 2.68, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): O=C(COc1ccc(-n2cnnn2)cc1)NC1CCCCC1
InChIKey: HUHLKSYHACHVDG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.35, ALogP 1.49, HBA 6, HBD 1, PSA 81.93, QED 0.9
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(=O)OC)cc1
InChIKey: WODAYRVMCOXOFV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.45, ALogP 2.68, HBA 7, HBD 0, PSA 85.27, QED 0.74
Compound (SMILES): CCCCn1c(=O)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(=O)c2c1ncn2Cc1ccco1
InChIKey: ZXISXYRWEBDUBA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.93, ALogP 3.4, HBA 8, HBD 1, PSA 104.06, QED 0.43
Compound (SMILES): C=CCNC(=S)Nc1cccc(NC(=S)NCC=C)c1
InChIKey: LGEKWBIMNDOARU-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 306.46, ALogP 2.63, HBA 2, HBD 4, PSA 48.12, QED 0.48
Compound (SMILES): CCOC(=O)CSc1nc(C(C)(C)C)nc2ccccc12
InChIKey: KBCUNRKOHQPPAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.42, ALogP 3.58, HBA 5, HBD 0, PSA 52.08, QED 0.49