lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])C1
InChIKey: BMOMGGXGNNCQLN-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 332.36, ALogP 2.41, HBA 8, HBD 2, PSA 123.35, QED 0.63
Compound (SMILES): COCCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21
InChIKey: JMSZNBMXPZPQEY-UHFFFAOYSA-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 493.59, ALogP 4.18, HBA 9, HBD 2, PSA 121.36, QED 0.29
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O
InChIKey: GXKVQFZVXGSINN-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 372.45, ALogP 3.22, HBA 7, HBD 1, PSA 90.02, QED 0.51
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cc(Br)ccc2O)no1
InChIKey: SEMSPIWJWGEMHF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.16, ALogP 3.52, HBA 4, HBD 2, PSA 75.36, QED 0.85
Compound (SMILES): O=S(=O)(N1CCCCC1)N1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: LDYQUWYSUXJHLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.33, ALogP 2.85, HBA 3, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCN(C)C)c1.Cl
InChIKey: FCGJDJIWQUXDTC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.6, ALogP 3.91, HBA 8, HBD 1, PSA 76.46, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(CC(O)c3c[nH]c4ccc(OC)cc34)CC2C)cc1
InChIKey: CBRDUXXEIWYHQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.5, ALogP 3.43, HBA 5, HBD 2, PSA 60.96, QED 0.67
Compound (SMILES): O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1cccnc1
InChIKey: SFAODBVTGWNNCF-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 = 281838.3 nM (pChEMBL 3.549999952316284)
Descriptors: MW 465.34, ALogP 4.26, HBA 7, HBD 2, PSA 110.05, QED 0.25
Compound (SMILES): Clc1ccc2[nH]c3c(NCC4CCCO4)ncnc3c2c1
InChIKey: SLQVDLGEKFUAAU-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 302.77, ALogP 3.36, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(CC)c(=O)c21
InChIKey: ARIIQDCGHDCOLG-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8250 nM (pChEMBL 5.084000110626221)
Descriptors: MW 410.43, ALogP 3.71, HBA 9, HBD 1, PSA 135.01, QED 0.28
Compound (SMILES): CCc1cccc2c(C(=O)CCl)c[nH]c12
InChIKey: NZRAUEOTKUVXJS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.69, ALogP 3.15, HBA 1, HBD 1, PSA 32.86, QED 0.63
Compound (SMILES): COc1ccc(NC2=NCC(Cc3ccc(Br)cc3)S2)cc1
InChIKey: PEDWTSPDIWXPOU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.31, ALogP 4.58, HBA 4, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S1
InChIKey: NITHMFXIRVGRJD-XNTDXEJSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CSCCC(Nc1ncnc2ccc(Br)cc12)C(=O)O.Cl
InChIKey: ARVBNOYTORBXAN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.25, ALogP 3.01, HBA 5, HBD 2, PSA 75.11, QED 0.83
Compound (SMILES): Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2O)cc1
InChIKey: ZBJZBPBDMBRWPC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.4, ALogP 2.71, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): COCCn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GSEWPGJRDKBOOP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.53, ALogP 1.53, HBA 8, HBD 0, PSA 74.29, QED 0.57
Compound (SMILES): N#CCSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: QVKYORAMLMVMNW-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 406.51, ALogP 3.09, HBA 7, HBD 0, PSA 71.15, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)CCl)cn1
InChIKey: LEISKMLCFDOLEJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 200.62, ALogP 1.27, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CC(C)OC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1
InChIKey: UOTNPZBZBVJXSL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 355.42, ALogP 2.95, HBA 7, HBD 0, PSA 73.56, QED 0.52
Compound (SMILES): Cc1cc(OC(=O)CCCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3
InChIKey: AUYNAQBXXDSBJP-UHFFFAOYSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 401.46, ALogP 3.8, HBA 6, HBD 1, PSA 94.84, QED 0.35
Compound (SMILES): COC(=O)C(C)Sc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIKey: WFNJSUNWWNMMOQ-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.36, ALogP 2.58, HBA 7, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): O=C(CCC(c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: PZASWWAOHLRMNJ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3943 nM (pChEMBL 5.4039998054504395)
Descriptors: MW 517.36, ALogP 6.34, HBA 4, HBD 1, PSA 76.13, QED 0.4
Compound (SMILES): COc1ccccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(F)cc1
InChIKey: CJAMXLVANOIVJF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.45, ALogP 4.31, HBA 6, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1
InChIKey: WDEZNFJZKYTHTH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.37, ALogP 3.49, HBA 4, HBD 0, PSA 51.91, QED 0.82
Compound (SMILES): COc1ccccc1/C=C/C(=O)Oc1cccc2cccnc12.Cl
InChIKey: YOXIUSDSUILNHE-CALJPSDSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 305.33, ALogP 3.86, HBA 4, HBD 0, PSA 48.42, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c1
InChIKey: ZJQRRSRTCSZKGI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.34, ALogP 5.73, HBA 4, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): COCCN=C(S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ILRFGNRVUNNMTF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.33, ALogP 2.8, HBA 6, HBD 3, PSA 125.47, QED 0.15
Compound (SMILES): O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Br)o1
InChIKey: CCKFIERXSFPBOC-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 468.16, ALogP 6.88, HBA 4, HBD 1, PSA 55.13, QED 0.36
Compound (SMILES): COc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1
InChIKey: BEDLVVKLVDDSHO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.49, ALogP 4.59, HBA 7, HBD 2, PSA 103.27, QED 0.5
Compound (SMILES): CCC(C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CCl
InChIKey: XVJNUDNRQNJXHM-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 30190 nM (pChEMBL 4.519999980926514)
Descriptors: MW 310.83, ALogP 3.11, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)COC(=O)CCc3nc4ccccc4s3)n2)cc1
InChIKey: JGYSMCDHGLKUDO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.57, ALogP 5.1, HBA 7, HBD 1, PSA 81.18, QED 0.38
Compound (SMILES): CCC(C)NC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: OAMIEEGSXMDVED-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 398.51, ALogP 3.01, HBA 5, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CC(C)NC(C)C2)ccc1[N+](=O)[O-]
InChIKey: YWLNLOBROCLLKK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.48, ALogP 3.58, HBA 6, HBD 2, PSA 79.67, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: PMYNSLQJVYZORD-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 304.48, ALogP 4.94, HBA 2, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cc(Cl)ccc2N)c(C)n1Cc1ccco1
InChIKey: QKDPFAYNKLLPFP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.84, ALogP 4.02, HBA 6, HBD 1, PSA 87.46, QED 0.39
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)c1
InChIKey: CKVJBQJWIBGJNO-OQLLNIDSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  83210 nM (pChEMBL 4.079999923706055)
Descriptors: MW 384.37, ALogP 3.53, HBA 6, HBD 1, PSA 117.82, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(O)c(N=NC(=O)c3ccccc3O)c3ccccc32)c1
InChIKey: JGHMPZXUZLUYKP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.45, ALogP 4.92, HBA 6, HBD 3, PSA 116.28, QED 0.39
Compound (SMILES): COc1cccc(C(=O)NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1
InChIKey: UMYMJNNMFSFUHV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.57, ALogP 5.31, HBA 4, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccc[nH]c-2n1)c1cccc([N+](=O)[O-])c1
InChIKey: QYHHMCXXORAEJE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.33, ALogP 2.79, HBA 6, HBD 1, PSA 101.78, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NCc2ccccc2)cc1
InChIKey: JVPDBCDQCGSTPN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.42, ALogP 2.77, HBA 5, HBD 3, PSA 113.18, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(N=NN(C)C)[nH]nc2n1
InChIKey: JMNXSSAHFLUAIV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.26, ALogP 2.14, HBA 4, HBD 1, PSA 69.53, QED 0.62
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1C
InChIKey: VIIKHZNKGYMZMO-JLJGJNDSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.34, ALogP 2.91, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): Cc1nc(-c2ccccc2Cl)sc1C(=O)/C=C/N(C)C
InChIKey: IKLGZRMGCHJGFL-CMDGGOBGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.82, ALogP 4.03, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CCOc1ccc(Nc2nc(N)nc(CCl)n2)cc1
InChIKey: GQUQMAJNMRIGRM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 279.73, ALogP 2.33, HBA 6, HBD 2, PSA 85.95, QED 0.82
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccncc2)Cc2ccco2)C1=O
InChIKey: QSJFZOHJOKWXLW-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.48, ALogP 3.72, HBA 5, HBD 0, PSA 75.88, QED 0.58
Compound (SMILES): O=C(CSc1ccc(-c2ccc(F)cc2)nn1)N1CCCCC1
InChIKey: VLOIKUPFEPNHGC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.42, ALogP 3.39, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): Cc1ccc2cc3cc(C(=O)NCCC(C)C)oc3nc2c1
InChIKey: JDLHMDKKHVMCBI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.37, ALogP 4.07, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1Cc1ccccc1
InChIKey: WLKLQVQYVROPCI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  1060 nM (pChEMBL 5.974999904632568)
Descriptors: MW 251.29, ALogP 2.41, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1
InChIKey: NWTAJLXIUHMZNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.29, ALogP 2.31, HBA 5, HBD 2, PSA 97.41, QED 0.51
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1
InChIKey: ZPMMMGRZQPOWTP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 4.11, HBA 5, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): COc1cccc(CN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)c1
InChIKey: LJKGFJQFKILKOH-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 5591 nM (pChEMBL 5.25)
Descriptors: MW 411.91, ALogP 4.18, HBA 6, HBD 1, PSA 68.45, QED 0.68
Compound (SMILES): Cc1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1
InChIKey: YWLOVUQANAXWLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.11, ALogP 6.18, HBA 3, HBD 1, PSA 23.44, QED 0.37
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCc2ccccc21
InChIKey: OGYOZPOHIIPGGA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.48, ALogP 3.6, HBA 5, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): N#Cc1cc2ccccc2nc1SCc1ccccn1
InChIKey: ZSDAMVTUFIDYFC-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 277.35, ALogP 3.79, HBA 4, HBD 0, PSA 49.57, QED 0.68
Compound (SMILES): CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(CN2CCCCC2C)c1O
InChIKey: SPTAAUCMDXSGHU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.52, ALogP 4.87, HBA 6, HBD 1, PSA 72.14, QED 0.63
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1CC1CCCO1
InChIKey: YJIKCHRTUNMQKU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.37, ALogP 3.35, HBA 3, HBD 1, PSA 51.46, QED 0.89
Compound (SMILES): c1ccn2cc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: OITYQCBHFKMGEL-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 237.26, ALogP 3.34, HBA 3, HBD 0, PSA 22.87, QED 0.65
Compound (SMILES): Cc1cc(C(=O)CSc2nc(O)c3ccccc3n2)c(C)n1C
InChIKey: SNJXLWNCUIIMEK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.41, ALogP 3.27, HBA 6, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): CCCc1nc2sc(C(=O)OCC)c(N)c2c2c1COC(C)(C)C2
InChIKey: KDDFXMFYJJDRGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.47, ALogP 3.86, HBA 6, HBD 1, PSA 74.44, QED 0.85
Compound (SMILES): O=c1ccc2ccc(OCc3nnc(-c4ccccc4Br)o3)cc2o1
InChIKey: XKTDCSNRKCIWRV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.2, ALogP 4.18, HBA 6, HBD 0, PSA 78.36, QED 0.48
Compound (SMILES): CC[n+]1c(C)n(-c2ccccc2)c2ccc(NC(C)=O)cc21.[I-]
InChIKey: RVMGVRLKCDZDRL-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. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.38, ALogP 3.2, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): COc1cccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC
InChIKey: UBLKAZBJUCENGO-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.43, ALogP 2.06, HBA 7, HBD 1, PSA 119.09, QED 0.86
Compound (SMILES): COc1cccc(F)c1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: DQAXUFHBWMQUGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 4217 nM (pChEMBL 5.380000114440918)
Descriptors: MW 352.32, ALogP 0.22, HBA 8, HBD 1, PSA 122.39, QED 0.61
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N)ccc21.Cl
InChIKey: YLXUIVOFLBGAEX-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 205.26, ALogP 1.43, HBA 4, HBD 1, PSA 52.95, QED 0.75
Compound (SMILES): O=C1/C(=C/c2ccco2)Cc2ccccc21
InChIKey: SANDXHPIKMRKPC-PKNBQFBNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 210.23, ALogP 3.1, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CC1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1
InChIKey: FHVAFVJETWOOPP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.39, ALogP 4.6, HBA 4, HBD 0, PSA 53.06, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: CKIOPKFICBOUGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.54, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COC(=O)c1ccc(Oc2nc(C(N)=O)cc(-c3ccccc3)n2)cc1
InChIKey: FNYKMARKEZGPTM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.35, ALogP 2.82, HBA 6, HBD 1, PSA 104.4, QED 0.71
Compound (SMILES): COc1ccccc1CNC(=O)C[S+]([O-])Cc1nc(-c2ccccc2C)oc1C
InChIKey: HMPLZRJDKPRYSS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 87.42, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN3CCC(=O)C(C)C3C)c2c1.Cl
InChIKey: LESUZIFCQNBEAT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 314.43, ALogP 3.33, HBA 3, HBD 1, PSA 45.33, QED 0.94
Compound (SMILES): Clc1ccc2[nH]c(N3CCCCC3)nc2c1
InChIKey: CVLDPARFNKJSKT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.72, ALogP 3.21, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): COc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIKey: OUTSTXGLOZDZJL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.6, ALogP 4.81, HBA 4, HBD 1, PSA 36.97, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1
InChIKey: SJHXRRPFDDTNPC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.53, ALogP 3.93, HBA 8, HBD 1, PSA 86.11, QED 0.44
Compound (SMILES): COc1ccccc1CCC(=O)Nc1nc2ccccc2[nH]1
InChIKey: FTVLALNOPSWOJU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.34, ALogP 3.14, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Cc1ccc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cc1
InChIKey: KNYOELDDRUCFLX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.38, ALogP 3.19, HBA 5, HBD 0, PSA 58.98, QED 0.75
Compound (SMILES): O=S(=O)(NCCSCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2
InChIKey: KJJMOJNJEQUMCV-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 434.37, ALogP 3.98, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): COc1ccccc1Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: DQBPPHRWHSJYNI-FOCLMDBBSA-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 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: COXDMRSXWPMFJU-SBFJKYRKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.33, ALogP 2.91, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CN(Cc1cccnc1)C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1
InChIKey: MPDNXORLVWKNOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 377.44, ALogP 3.8, HBA 5, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)ccc1OCC(C)C
InChIKey: WLVQUTHCMVAMTN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460.53, ALogP 5.27, HBA 6, HBD 1, PSA 69.26, QED 0.54
Compound (SMILES): CCc1c(C)nc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc1O
InChIKey: NCUAYFVTDAYVMC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.42, ALogP 2.56, HBA 7, HBD 2, PSA 93.57, QED 0.62
Compound (SMILES): c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)nc1
InChIKey: RCHIKZLXCMNBGJ-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 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1
InChIKey: NXZPGFQRSJZSQQ-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 334.38, ALogP 3.94, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): CC(C)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: YCSRDXKPMIYHMI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.19, ALogP 2.5, HBA 4, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1Cl
InChIKey: HCZDUSIXSZLGPS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.89, ALogP 4.06, HBA 7, HBD 1, PSA 91.29, QED 0.42
Compound (SMILES): N#CC(Cc1ccc(OC(F)F)cc1)c1nc2ccccc2[nH]1
InChIKey: ATFGMWVJEANVNV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.31, ALogP 4.01, HBA 3, HBD 1, PSA 61.7, QED 0.77
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2ccccc2n1
InChIKey: KGKIEFRDNCAJGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.33, ALogP 3.64, HBA 6, HBD 0, PSA 78.11, QED 0.53
Compound (SMILES): COc1cc([C@@H]2[C@H]3CNCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIKey: XIFVIPBOUXUQRM-FXAWDEMLSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.46, ALogP 2.5, HBA 7, HBD 2, PSA 127.88, QED 0.81
Compound (SMILES): c1ccc(-n2nnnc2SCc2cccc3nsnc23)cc1
InChIKey: JPQJCWMOPGYRDR-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 326.41, ALogP 2.96, HBA 8, HBD 0, PSA 69.38, QED 0.54