lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])c3)sc2c1
InChIKey: HMWOFNPWUZIPIY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.4, ALogP 2.86, HBA 7, HBD 1, PSA 119.27, QED 0.55
Compound (SMILES): CCOC(=O)CSc1nc2ccsc2c(=O)n1C1CCN(C(=O)OCC)CC1
InChIKey: JPHZZDRNXQZZMP-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 425.53, ALogP 2.91, HBA 9, HBD 0, PSA 90.73, QED 0.4
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC)=C(C#N)C1c1ccc(Cl)cc1
InChIKey: IQMVJFVQLOPOGH-KNTRCKAVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.89, ALogP 5.36, HBA 5, HBD 1, PSA 65.61, QED 0.54
Compound (SMILES): Cc1ccc(C)c(NC(S)=Nc2cccc3cnccc23)c1
InChIKey: AOCKYQLUUHBRBA-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.42, ALogP 4.88, HBA 2, HBD 2, PSA 37.28, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: GMROQJKWDWLMEC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 505.6, ALogP 4.41, HBA 8, HBD 2, PSA 105.68, QED 0.36
Compound (SMILES): CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: OWSGTVKGWKCPBB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 422.46, ALogP 2.09, HBA 8, HBD 1, PSA 123.86, QED 0.69
Compound (SMILES): Fc1cccc2sc(Nc3nc4ccccc4s3)nc12
InChIKey: WFEVVKXCTRWNAZ-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 301.37, ALogP 4.79, HBA 5, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1ccc(CN(C(=O)c2ccco2)c2ccc(C)c(C)c2)cc1
InChIKey: WMKNIQZBFLACNV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 24690 nM (pChEMBL 4.610000133514404)
Descriptors: MW 335.4, ALogP 4.75, HBA 3, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): Cl.N=C(N)Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: HBKZBRMOTWAFMG-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 297.75, ALogP 3.26, HBA 3, HBD 3, PSA 87.68, QED 0.5
Compound (SMILES): N#Cc1nc(COc2cccc(Cl)c2)oc1NCc1ccco1
InChIKey: MXRFCLXXSSKTAY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.74, ALogP 3.98, HBA 6, HBD 1, PSA 84.22, QED 0.74
Compound (SMILES): O=C(O)C(=O)O.c1ccc(Cc2ccc(OCCCNC3CCCC3)cc2)cc1
InChIKey: UYHIMYRXZGRJHN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.45, ALogP 4.58, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Cc1cc(C)nc(N=C(N)N(Cc2ccccc2)Cc2ccccc2)n1
InChIKey: JGLRDJZXKZGKNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.45, ALogP 3.74, HBA 3, HBD 1, PSA 67.4, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: CTKGVJQTGJYRAF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.71, ALogP 4, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): COc1ccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)cc1OC
InChIKey: HZDJIAYVYZUQCM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.89, ALogP 5.12, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): Oc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: FHUBTSLLILWICW-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 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): C=CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)C=Cc2ccccc21.[Br-]
InChIKey: GVPOWQDRCQZSJI-UHFFFAOYSA-M
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.49, ALogP 5.52, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): Nc1nc2nc(-c3ccc(OCc4ccccc4)cc3)cc(C(F)(F)F)n2n1
InChIKey: AQKZZMOTYGQRRT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.35, ALogP 3.97, HBA 6, HBD 1, PSA 78.33, QED 0.58
Compound (SMILES): c1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1
InChIKey: VZXANSUMSNOENL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.35, ALogP 4.17, HBA 6, HBD 0, PSA 64.95, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIKey: AMCJLZIJFLLSOW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.35, ALogP 2.24, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCN(c2ccccc2F)CC1
InChIKey: JCSBYLJBGLEEPP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 495.6, ALogP 2.72, HBA 6, HBD 2, PSA 90.44, QED 0.4
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3sc4c(c3c2=O)CCCC4)c(C)c1
InChIKey: HANPYRWUTVPDEG-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 537.67, ALogP 2.9, HBA 11, HBD 1, PSA 121.98, QED 0.24
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)Nc1ccccc1F
InChIKey: ZWBIRAANKUOTFZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.38, ALogP 4.25, HBA 5, HBD 1, PSA 68.02, QED 0.44
Compound (SMILES): C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O
InChIKey: FJDLYCSGNTVBCI-CSCQNPBLSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 522.99, ALogP 3.44, HBA 6, HBD 2, PSA 123.32, QED 0.41
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccc2c3c(cccc13)CC2
InChIKey: BMLRTFXQKZQZPB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.39, ALogP 4.21, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CC(Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: RSEDFHKGQLQUTG-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 424.48, ALogP 2.97, HBA 5, HBD 2, PSA 115.56, QED 0.57
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1
InChIKey: YMDNNURLKSSGHB-VMPITWQZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.36, ALogP 3.31, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CCOc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1
InChIKey: RYSRHJSDUGVEOP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.52, ALogP 3.13, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIKey: ZRVIDQKGIWSTQT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 425.4, ALogP 3.4, HBA 6, HBD 0, PSA 65.07, QED 0.67
Compound (SMILES): Cc1ccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1
InChIKey: CCMZEJDEOUPYHJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 327.41, ALogP 2.81, HBA 5, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1ccccc1F
InChIKey: WBJNBDZBXZNTJD-XCGHDDSDSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 445.5, ALogP 2.85, HBA 7, HBD 1, PSA 107.95, QED 0.56
Compound (SMILES): NC(=O)NC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1
InChIKey: JQZNBXVMRJATGE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 436.52, ALogP 3.4, HBA 7, HBD 2, PSA 107.08, QED 0.37
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(OC)c1
InChIKey: SCWSCMBBZGPLLR-YRNVUSSQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.44, ALogP 4.5, HBA 6, HBD 0, PSA 81.91, QED 0.3
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: KWKCBIMAGNWAMI-JLHYYAGUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 566.73, ALogP 2.26, HBA 7, HBD 2, PSA 125.12, QED 0.35
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)c1
InChIKey: ARHTWGQZFOXPAV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.53, ALogP 4.09, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(N/C=C\C(=O)c2cccc(OC)c2)cc1
InChIKey: NHAUIDHDPPKHGI-QXMHVHEDSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.36, ALogP 3.68, HBA 5, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)CCn2c1nc1ccccc12
InChIKey: FCEWBKOCGGXOCG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.44, ALogP 5.01, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N
InChIKey: ORMHGBWKGUZWPN-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.87, ALogP 3.04, HBA 7, HBD 2, PSA 104.69, QED 0.62
Compound (SMILES): O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1nccs1
InChIKey: CVQBLXQDYGEFLX-UQAUATQKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.54, ALogP 3.93, HBA 6, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4ccccc43)CC2)cc1
InChIKey: ZIPIAVASCUUAGW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 473.58, ALogP 2.59, HBA 7, HBD 1, PSA 71.22, QED 0.4
Compound (SMILES): CSc1nsc(SC)c1C(=O)NC(=O)Nc1cccnc1
InChIKey: WUEMQGZUIMZWNY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.46, ALogP 2.94, HBA 7, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(/C=C(/C#N)S(=O)(=O)c3ccccc3)c2c1
InChIKey: TXDZUWYZMUYKEZ-SXGWCWSVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.39, ALogP 3.51, HBA 4, HBD 1, PSA 82.95, QED 0.74
Compound (SMILES): N#CC(C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCCCC1
InChIKey: VKHLNGZODADABB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.48, ALogP 4.1, HBA 6, HBD 0, PSA 79.11, QED 0.75
Compound (SMILES): O=C1c2nc3cc(-c4ccco4)nn3c(O)c2CN1Cc1ccccc1
InChIKey: RYFYCRYLRRRMAD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.35, ALogP 2.85, HBA 6, HBD 1, PSA 83.87, QED 0.62
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl
InChIKey: FTEDMEJEEMGEJB-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 323.78, ALogP 4.4, HBA 4, HBD 1, PSA 61.85, QED 0.76
Compound (SMILES): COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1cccc2ccccc12
InChIKey: CWJAURMBDVJPGM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.56, ALogP 5.09, HBA 6, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccccc2Cl)n(-c2nc3ccccc3[nH]2)n1
InChIKey: HJIXQZIYUSYFJA-ZHACJKMWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 377.84, ALogP 4.36, HBA 4, HBD 2, PSA 75.6, QED 0.52
Compound (SMILES): COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: CXTRIFDLKOZTQQ-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 433.53, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(Cc4c(F)cccc4Cl)cnc32)cc1
InChIKey: VMZRGPCOAIZXFJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.8, ALogP 3.43, HBA 6, HBD 0, PSA 61.94, QED 0.54
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccccc1
InChIKey: SRRRDRKFTABVFB-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 448.57, ALogP 3.12, HBA 7, HBD 1, PSA 115.78, QED 0.53
Compound (SMILES): COc1ccc(OC)c(CN2CCCC(C(=O)N3CCCCC3)C2)c1.O=C(O)C(=O)O
InChIKey: XVBUIVZTAJHJOA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.47, ALogP 2.93, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): CC(=O)Nc1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: AXUOAOVPLBHUIV-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 304.37, ALogP 2.75, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccn2c(=O)c(C(=O)O)cnc2c1
InChIKey: VXWGYFKVZCOYCT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 204.19, ALogP 0.7, HBA 4, HBD 1, PSA 71.67, QED 0.74
Compound (SMILES): CCOC(=O)CSc1c(-c2cccs2)[nH]c2ccccc12
InChIKey: RPMRHXZIJWNMJC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.44, ALogP 4.55, HBA 4, HBD 1, PSA 42.09, QED 0.55
Compound (SMILES): CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1
InChIKey: AQOREZNFLOCXGH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.47, ALogP 2.97, HBA 8, HBD 0, PSA 105.41, QED 0.67
Compound (SMILES): COc1ccc(Cn2cc3c(-c4ccc(F)cc4)nnc-3c3cc(OC)c(OC)cc32)cc1
InChIKey: VPTOLNYVANDUEP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 21260 nM (pChEMBL 4.670000076293945)
Descriptors: MW 443.48, ALogP 5.42, HBA 6, HBD 0, PSA 58.4, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIKey: MBHLUKQUZFDHDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.59, ALogP 2.02, HBA 7, HBD 0, PSA 105.47, QED 0.57
Compound (SMILES): C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)s1
InChIKey: YSWBYHISGSQCJA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.57, ALogP 2.53, HBA 8, HBD 2, PSA 110.28, QED 0.35
Compound (SMILES): CCC(=O)N(Cc1cc2ccccc2nc1O)C(C)C
InChIKey: XTVUZGOQHVXQCV-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 272.35, ALogP 3.09, HBA 3, HBD 1, PSA 53.43, QED 0.93
Compound (SMILES): CCCCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCC1)c1ccncc1
InChIKey: CCCDBLMUQKDERP-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 442.59, ALogP 3.3, HBA 5, HBD 2, PSA 91.4, QED 0.59
Compound (SMILES): O=C1NC(=O)C(=Cc2coc3ccccc3c2=O)C(=O)N1
InChIKey: YBKLVWLMXZLCTP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.23, ALogP 0.54, HBA 5, HBD 2, PSA 105.48, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1F
InChIKey: PSEZYGWUMPTCDB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 461.56, ALogP 3.4, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): C=CCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OCC)c1OCc1ccccc1
InChIKey: XHRYWRSQXSVGQD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.49, ALogP 3.83, HBA 5, HBD 0, PSA 76.15, QED 0.36
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)NCCn2ccc3ccccc32)c1OC
InChIKey: PVCQBOXPHNSXSO-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 450.54, ALogP 2.17, HBA 6, HBD 2, PSA 84.83, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc(-c2cccs2)cs1
InChIKey: DECSAPXNQLMMTO-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 318.4, ALogP 4.19, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2sccc2C)CC(=O)N1
InChIKey: VFWQYZMJNKMQMR-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.44, ALogP 2.69, HBA 6, HBD 1, PSA 79.19, QED 0.84
Compound (SMILES): COc1ccc2nc3c(O)n(N)c(C)nc-3c2c1
InChIKey: GMJZRHJZFOVUTH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 244.25, ALogP 1.27, HBA 6, HBD 2, PSA 86.19, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CNc1cc(Cl)ccc1N1CCOCC1
InChIKey: PLLUDWKUWZMKSY-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 403.87, ALogP 3.01, HBA 6, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(n3cnc4cc(C(F)(F)F)ccc43)CC2)cc1
InChIKey: HWJQMYWOBTZEDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.46, ALogP 4.09, HBA 5, HBD 0, PSA 64.43, QED 0.61
Compound (SMILES): O=C(c1cnc2ccc3ccccc3c2c1)c1cc(F)ccc1O
InChIKey: CFDILRYAZRGZSN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.32, ALogP 4.46, HBA 3, HBD 1, PSA 50.19, QED 0.44
Compound (SMILES): Fc1ccc(C2CC(c3ccco3)=NN2c2ccccc2)cc1
InChIKey: QVGADSAEXXGQMO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 306.34, ALogP 4.77, HBA 3, HBD 0, PSA 28.74, QED 0.7
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1c(-c3ccccc3)noc1C)OCO2
InChIKey: WPDLFLACJNEJQT-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 364.36, ALogP 3.83, HBA 6, HBD 1, PSA 90.66, QED 0.71
Compound (SMILES): N#C/C(=C\c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O)C(N)=O
InChIKey: GHVBAMFPGSOBDJ-RCCKNPSSSA-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 435.49, ALogP 3.29, HBA 6, HBD 1, PSA 104.49, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)c(Cl)c1Cl
InChIKey: HVURYDBHOWUOQU-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 358.25, ALogP 4.04, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1CCN1CCOCC1
InChIKey: RJNZEOJQDXBBBZ-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 400.48, ALogP 3.77, HBA 6, HBD 1, PSA 67.28, QED 0.55
Compound (SMILES): O=C(NC(=S)Nc1nc2c(s1)CCCC2)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: SDKZEZKPAIDMCI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 421.55, ALogP 4.38, HBA 5, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: NDUWSYNOQKQGKK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.53, ALogP 3.29, HBA 5, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)C(C)(C)C)cc1
InChIKey: UMUMJTZVUNVLSS-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.39, ALogP 1.38, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1[S+]2[O-].Cl
InChIKey: FUVPJPVUTNZEIF-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 429.54, ALogP 4.13, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CCCCn1c2nc3ccccc3nc2c2c(=O)n(C(C)CC)cnc21
InChIKey: IYVRFRDBQGMBLA-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 349.44, ALogP 4.07, HBA 6, HBD 0, PSA 65.6, QED 0.54
Compound (SMILES): COc1cccc(C2=NOC(C(=O)N3CCC4(CC3)OCCO4)C2)c1
InChIKey: WVBLKJAJBNESOW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.38, ALogP 1.55, HBA 6, HBD 0, PSA 69.59, QED 0.83
Compound (SMILES): CCCC(=C1C(=O)CC(CC(C)SCC)CC1=O)N1CCCC1
InChIKey: FYRNLYAWMQKHCA-MNDPQUGUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.53, ALogP 4.22, HBA 4, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3
InChIKey: DZESWQADJGZDFL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.54, ALogP 3.08, HBA 6, HBD 1, PSA 71.69, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)nc(S)c2C#N)cc1
InChIKey: JHAQXWFIUAKEPS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.4, ALogP 4.88, HBA 3, HBD 1, PSA 36.68, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)o2)c([N+](=O)[O-])c1
InChIKey: IHSWVBMFBYVEGH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.21, ALogP 2.56, HBA 5, HBD 1, PSA 102.81, QED 0.67
Compound (SMILES): CC1=CC(c2ccccc2)n2nc(N3C(=O)C4CC=CCC4C3=O)nc2N1
InChIKey: NSKQPWDRULQQDX-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 361.4, ALogP 2.65, HBA 6, HBD 1, PSA 80.12, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)NC(c1ccccc1)c1ccccc1
InChIKey: ZBJSUXDVZFYNAH-WYMLVPIESA-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 382.26, ALogP 4.96, HBA 2, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)NC(c1ccccc1)NC3=O
InChIKey: GNDMLCUXPQZVBC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.55, ALogP 5.31, HBA 7, HBD 2, PSA 89.55, QED 0.38
Compound (SMILES): COc1ccc2nc3c(cc2c1)c(NC(=O)C1CCCO1)nn3CC(C)C
InChIKey: SUOVVFCTAUWSAS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.44, ALogP 3.37, HBA 6, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): Cc1nn(C)c(C(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1Br
InChIKey: SVHQROLGRUFHQQ-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 507.45, ALogP 3.99, HBA 5, HBD 2, PSA 93.09, QED 0.64