lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(SCC(=O)NNC(=O)c2ccc(Br)cc2)n1C
InChIKey: SJGVTEGJFJMYJZ-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 = 4466835.9 nM (pChEMBL 2.3499999046325684)
Descriptors: MW 384.26, ALogP 1.44, HBA 6, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@H](C)c2ccccc2)cc1
InChIKey: DERCBWLVMLBEMQ-CYBMUJFWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.41, ALogP 3.16, HBA 4, HBD 3, PSA 96.11, QED 0.63
Compound (SMILES): O=C(c1ccco1)c1no[n+]([O-])c1C(=O)c1ccco1
InChIKey: CFCYEMMQXVMYQE-UHFFFAOYSA-N
Target: Thioredoxin peroxidase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: O97161
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade. (Class of assay: confirmatory) [Related pubchem assays: 448 ]
Measurement: Potency = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 274.19, ALogP 0.96, HBA 7, HBD 0, PSA 113.39, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)s1
InChIKey: MTOCXRIUZQVVSY-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 363.44, ALogP 4.89, HBA 6, HBD 1, PSA 47.79, QED 0.56
Compound (SMILES): Cc1nnsc1-c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C1CC1
InChIKey: HAFWJMVLAFUSMR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.47, ALogP 3.29, HBA 9, HBD 0, PSA 97.35, QED 0.48
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1cnc2ccccc2c1=O
InChIKey: BIZJRTZKOQXPBJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.36, ALogP 2.37, HBA 4, HBD 0, PSA 55.2, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc(N)cc(N)n1
InChIKey: QQNYULZPCVNBOG-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 412.5, ALogP 0.63, HBA 9, HBD 3, PSA 153.53, QED 0.44
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)cc2NC1=O
InChIKey: XIBAJIHGJUODGZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 494.04, ALogP 3.49, HBA 5, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2cccc3ccccc23)ccn1
InChIKey: NMLOJZDEGIBRHH-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 304.39, ALogP 4.78, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): COc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc1
InChIKey: PDSMERFYWDXHPO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.88, ALogP 4.36, HBA 4, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CN.Cl
InChIKey: AWHJURCAYQYAEC-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 351.4, ALogP 0.7, HBA 6, HBD 3, PSA 119.75, QED 0.42
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccccc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: ABQRVHGTYFKGMU-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 453.52, ALogP 5.44, HBA 4, HBD 2, PSA 88.16, QED 0.37
Compound (SMILES): CCCC(C)NCC(=O)Nc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: QWZQMYKPKVIJEK-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 296.41, ALogP 4.07, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: WJVSDPVVMXISEI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 3.21, HBA 5, HBD 0, PSA 62.47, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCCC1c1nccs1
InChIKey: ZPIHXDTXYCPSAN-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 431.57, ALogP 4.4, HBA 6, HBD 0, PSA 53.74, QED 0.45
Compound (SMILES): O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCc1ccc(Cl)cc1
InChIKey: DUPJTTIYQSGPBV-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 472.97, ALogP 1.82, HBA 7, HBD 1, PSA 102.01, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: KELYRBSNDKEHBP-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 494.55, ALogP 3.43, HBA 8, HBD 2, PSA 105.62, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)c([N+](=O)[O-])c1
InChIKey: HCBSRZHTVDRUSR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.34, ALogP 2.36, HBA 6, HBD 3, PSA 122.6, QED 0.56
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(CSc2nc3ccncc3n2Cc2cccc(F)c2)cc1
InChIKey: DBKVGBQNIGTJSP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 496.61, ALogP 5.88, HBA 5, HBD 1, PSA 59.81, QED 0.26
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CSc2nc(O)cc(-c3ccccc3)n2)s1
InChIKey: JJBPTHUCFXSISX-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 401.52, ALogP 3.63, HBA 8, HBD 2, PSA 100.89, QED 0.46
Compound (SMILES): CCCCNC(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: QCHOXPUMBJNJHF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.36, ALogP 2.33, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2n1CC(=O)N(C)C
InChIKey: XFLCZLCGEWZDSO-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 410.54, ALogP 3.73, HBA 5, HBD 1, PSA 67.23, QED 0.6
Compound (SMILES): COc1cccc(-c2cc(NCc3cccc(C)c3)ncn2)c1
InChIKey: YTHRSMRUKJCJDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): N#C/C(C(=O)NCc1ccco1)=C1/SC=C(c2ccccc2)N1c1ccccc1
InChIKey: GAXKWRQMXJGTGF-ATJXCDBQSA-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 399.48, ALogP 4.88, HBA 5, HBD 1, PSA 69.27, QED 0.49
Compound (SMILES): Oc1ccc(-c2nnc(S)n2Cc2ccco2)cc1
InChIKey: JCNRHQHNVIQQND-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.32, ALogP 2.58, HBA 6, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): NC(=O)NC(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1
InChIKey: IJJMLWYDUPYYFY-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 424.91, ALogP 1.45, HBA 4, HBD 4, PSA 144.38, QED 0.51
Compound (SMILES): CSc1ccc(S(=O)(=O)NC2CCCCCC2)cc1
InChIKey: PKHKLOLKKZMXKF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 299.46, ALogP 3.41, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)oc2c1cc(O)c1ccccc12
InChIKey: NAYMIPUFIQUKOS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67535 nM (pChEMBL 4.170000076293945)
Descriptors: MW 270.28, ALogP 3.78, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): O=C(CCSCCc1ccccn1)Nc1ccc(Cl)cc1
InChIKey: QIFMQAWCDDZYRH-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 320.85, ALogP 4.04, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIKey: NUZMHJAYCQKTDQ-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 328.39, ALogP 0.42, HBA 5, HBD 0, PSA 76.15, QED 0.8
Compound (SMILES): NC(CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-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 179.2, ALogP -0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2nc1O)OCO3)N1CCCCC1
InChIKey: FPNQLYNCFFBWQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 3.38, HBA 9, HBD 1, PSA 98.42, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1
InChIKey: SXHICPYFWUNBQM-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.48, ALogP 1.79, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): COCCNC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: PBKYSQPYYADQMG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.49, ALogP 2.16, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1
InChIKey: SWGLCSKVQGGDNQ-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 380.38, ALogP 3.24, HBA 5, HBD 0, PSA 79.58, QED 0.51
Compound (SMILES): CCCCOc1cccc(C(=O)NN=C(S)NC2CCCCC2)c1
InChIKey: HRJKIETVGTXDQL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.5, ALogP 3.72, HBA 3, HBD 3, PSA 62.72, QED 0.23
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIKey: BSYRBQAUSJDZAV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.39, ALogP 5.31, HBA 4, HBD 1, PSA 71.26, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccc(OC)cc3)c2)cc1
InChIKey: KGEYKOXRRNEHGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.49, ALogP 3.52, HBA 6, HBD 2, PSA 102.96, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)cc1OC
InChIKey: QZDRJPGOYFKFCB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.49, ALogP 4.7, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: YBHZBPPMAMUQMO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 437.33, ALogP 3.85, HBA 4, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)/C=C/c1ccccc1
InChIKey: VZUOJCDNZHVDMT-NTEUORMPSA-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 438.53, ALogP 2.13, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC(C(=O)O)CC4)c12)OC(C)(C)CC3
InChIKey: OGAYRHSSFLMCEZ-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 429.47, ALogP 2.91, HBA 6, HBD 1, PSA 106.28, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)-c1c(cnc3cc(-c4ccccc4)nn13)CO2
InChIKey: YZHXMFUIUXZFQY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.36, ALogP 4.26, HBA 4, HBD 0, PSA 39.42, QED 0.53
Compound (SMILES): N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: BHFBZJPNDBQWRW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.75, ALogP 4.21, HBA 7, HBD 1, PSA 118.15, QED 0.4
Compound (SMILES): O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(Cl)cc1
InChIKey: KDTCZTSGABILIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.94, ALogP 2.72, HBA 6, HBD 2, PSA 101.05, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)cc1OC
InChIKey: ZIFSHZQXURROHP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.58, ALogP 1.57, HBA 7, HBD 1, PSA 114.48, QED 0.55
Compound (SMILES): COc1ccc(C2CC(=O)C=C(NCC3CCCO3)C2)cc1
InChIKey: YHVQUDWSKWALJV-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 301.39, ALogP 2.79, HBA 4, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)CCC2
InChIKey: DTEWCMYGXOZQQX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.31, ALogP 3.73, HBA 3, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): COc1ccc(C2C=C(c3ccccc3)Nc3nc(NC(C)=O)nn32)cc1
InChIKey: MUULXXRIODTBLF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.41, ALogP 3.3, HBA 6, HBD 2, PSA 81.07, QED 0.75
Compound (SMILES): CC(N=C(S)NCCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: JSDXAZIHPHAWBH-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 365.59, ALogP 3.19, HBA 3, HBD 2, PSA 36.86, QED 0.33
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)N2CCN3CCCC3C2)cc1
InChIKey: JEXTZQCTSOIZIM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.46, ALogP 3.19, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Nc2cccc(C)c2)CC1
InChIKey: ZHWRBXUKXPOCER-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 325.41, ALogP 3.36, HBA 3, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)C1CCCC1
InChIKey: DYVWKUVAQABNDB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.79, ALogP 3.71, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): O=C(CCn1c(=O)sc2ccccc21)NCc1ccc2c(c1)OCO2
InChIKey: RXGREPYFTPMNCU-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 356.4, ALogP 2.5, HBA 6, HBD 1, PSA 69.56, QED 0.76
Compound (SMILES): Fc1ccc(OCCCn2ccnc2)cc1
InChIKey: NIEUWSDETHQKAX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.25, ALogP 2.49, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1ccc(F)c(F)c1
InChIKey: BTVGLKPTVBVBOF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.38, ALogP 2.57, HBA 6, HBD 1, PSA 75.42, QED 0.75
Compound (SMILES): Cc1cc(=O)cc(C)n1-c1ccccc1N1CCOCC1
InChIKey: NSGCRTDMBVWGBH-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 284.36, ALogP 2.29, HBA 4, HBD 0, PSA 34.47, QED 0.85
Compound (SMILES): CCOc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1
InChIKey: VCNJIYWLMVPTHX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.35, ALogP 0.9, HBA 8, HBD 2, PSA 123.31, QED 0.86
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1
InChIKey: OIYHQUKZPBANLR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.4, ALogP 2.9, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cnnn4)cc3)CC2)cc1
InChIKey: RDYVFULSJKYUAN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.48, ALogP 2.2, HBA 7, HBD 0, PSA 90.21, QED 0.65
Compound (SMILES): Fc1ccccc1N=C(S)N1CCOCC1
InChIKey: PVNHYPWCCYSCOW-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 240.3, ALogP 2.08, HBA 2, HBD 1, PSA 24.83, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@H]2CN3CCC2CC3)cc1
InChIKey: OCWRKTTWVBYXAQ-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.38, ALogP 1.79, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC(C)c1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1
InChIKey: AVUWDIHWXWWRSL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.38, ALogP 3.54, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccccc1F
InChIKey: HLRSCMBXQZYXLQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.93, HBA 7, HBD 2, PSA 97.12, QED 0.6
Compound (SMILES): CCN(CC)CCNC(=O)COc1ccc(OC)cc1.Cl
InChIKey: AXBHPHPHZHAOAK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.37, ALogP 1.53, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): N#Cc1c(N)nc2c(c1N)CC(CCl)O2
InChIKey: OJDAHMOOXMJWFJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.65, ALogP 0.66, HBA 5, HBD 2, PSA 97.95, QED 0.68
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NCCc1ccccc1
InChIKey: SBNAAAHVGHNZKL-SAPNQHFASA-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 351.41, ALogP 2.38, HBA 5, HBD 1, PSA 78.5, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Cc2csc(COc3cccc(C)c3)n2)c1
InChIKey: LTBOYHXZUKRMOG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.46, ALogP 4.52, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(CCC#N)n1
InChIKey: JLLCYNCQROAMOB-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 353.21, ALogP 3.43, HBA 5, HBD 1, PSA 79.94, QED 0.86
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCCC1
InChIKey: NQDSGCHYXIQWPV-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 233.27, ALogP 1.45, HBA 3, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1cccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c1
InChIKey: CXGLSFLQANIMIU-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 448.53, ALogP 2.75, HBA 7, HBD 1, PSA 102.24, QED 0.57
Compound (SMILES): COc1ccccc1Nc1cc(C(=O)NCc2cccnc2)c2ccccc2n1
InChIKey: VRVFQMXOTICYJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.44, ALogP 4.31, HBA 5, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2CC(N)=O
InChIKey: RAADLIUQZXRFFK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.43, ALogP -0.63, HBA 8, HBD 2, PSA 122.25, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccccc2)[nH]n1
InChIKey: LJLNHJSVMLXHAP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 475.6, ALogP 4.62, HBA 7, HBD 2, PSA 92.67, QED 0.26
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1
InChIKey: ZOSVBXJHATYPHO-XSFVSMFZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.41, ALogP 3.79, HBA 3, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc12
InChIKey: ALGQGMJUWTZGSX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.87, ALogP 6.21, HBA 4, HBD 1, PSA 53.68, QED 0.51
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)Nc1ccc2c(c1)oc1ccccc12
InChIKey: CAUAVVKSMDXLGF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.35, ALogP 4.33, HBA 5, HBD 1, PSA 69.93, QED 0.59
Compound (SMILES): COc1cccc([C@H](O)Cn2cc(-c3ccc(CON=C(C)C)cc3)nn2)c1
InChIKey: WGUILOMYWYTUBG-OAQYLSRUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.45, ALogP 3.6, HBA 7, HBD 1, PSA 81.76, QED 0.48
Compound (SMILES): O=C(NCC1CCCO1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: XIHPNFJANOLIRS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.37, ALogP 1.56, HBA 5, HBD 2, PSA 80.56, QED 0.9
Compound (SMILES): Fc1cccc(NC(=S)Nc2cccnc2)c1
InChIKey: GUWFMCXVCVJBRN-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 247.3, ALogP 3.03, HBA 2, HBD 2, PSA 36.95, QED 0.8
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccccc2F)c1=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: KSOJQLYTOFJIQA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 542.66, ALogP 4.3, HBA 6, HBD 1, PSA 76.34, QED 0.3
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)Nc1ncccc1O
InChIKey: LTZFABSHHSBCRO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.34, ALogP 3.23, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccccc2F)cc1
InChIKey: GVXFPOQHKQCMNO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.35, ALogP 2.96, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): COc1cc2c(cc1NC(=O)CC1SC(N3CCCC3)=NC1=O)oc1ccccc12
InChIKey: FQDQUDXZLWXHFP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.49, ALogP 4.02, HBA 6, HBD 1, PSA 84.14, QED 0.68
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)c(Cl)c1
InChIKey: YNBMZWSTFLCGME-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.87, ALogP 4.72, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccc(C)o2)c1
InChIKey: QNSZLRKWVZJHRD-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 424.5, ALogP 3.12, HBA 6, HBD 1, PSA 83.22, QED 0.72
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1OC
InChIKey: OFXQRHQLKPQXPV-VZUCSPMQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.38, ALogP 2.84, HBA 4, HBD 2, PSA 90.65, QED 0.76
Compound (SMILES): CC1CCN(CCCNC(=O)C2CCC(=O)N2C2CCCC2)CC1
InChIKey: MICGKERRNJCTCG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 335.49, ALogP 2.16, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): Cc1ccccc1C1NC(=O)Cc2ccccc21
InChIKey: RHXWVLGYRAMFHP-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 237.3, ALogP 2.76, HBA 1, HBD 1, PSA 29.1, QED 0.81