lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=C/c1ccccc1)/C=N/n1c(C)nnc1S
InChIKey: CVGOFVLFLMTLSP-YYTLBARXSA-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 258.35, ALogP 2.81, HBA 5, HBD 1, PSA 43.07, QED 0.68
Compound (SMILES): CCOc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1
InChIKey: BIISDPKVGXJLEW-ZVHZXABRSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.51, ALogP 4.2, HBA 7, HBD 1, PSA 86.22, QED 0.23
Compound (SMILES): C=C1C(=O)OC2C=C(C)CCC=C(C)CCC12
InChIKey: HRYLQFBHBWLLLL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 232.32, ALogP 3.55, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2cc(O)nc3ccccc23)c1
InChIKey: WZBQYQBUYAHOBC-VXLYETTFSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.34, ALogP 2.42, HBA 6, HBD 3, PSA 104.04, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1/N=C/c1cccc(O)c1
InChIKey: IEQCWGYFLRZMSZ-KGENOOAVSA-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 316.36, ALogP 4.4, HBA 3, HBD 2, PSA 61.69, QED 0.7
Compound (SMILES): O=C(/C=C/Nc1ccccc1C(=O)O)c1cccs1
InChIKey: NYPOZXYLTBGMGL-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.31, ALogP 3.25, HBA 4, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC1(C)Cc2ccccc2C(/C(=N\Nc2cccc(Cl)c2)C(N)=O)=N1
InChIKey: VTVDTICTXMGUGN-JJIBRWJFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.84, ALogP 3.42, HBA 4, HBD 2, PSA 79.84, QED 0.65
Compound (SMILES): Oc1ccccc1/N=C/c1sc2ccccc2c1Cl
InChIKey: DKURWBHBLPEHHW-RQZCQDPDSA-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 287.77, ALogP 5.01, HBA 3, HBD 1, PSA 32.59, QED 0.66
Compound (SMILES): O=C1OCC/C1=C\c1ccc2c(c1)OCO2
InChIKey: UZLHPXPKYRQXJV-WEVVVXLNSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 residues) expressed in Escherichia coli using GRSRSRSRSRSRSRSR as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.21, ALogP 1.75, HBA 4, HBD 0, PSA 44.76, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccncc3)c2=O)=C(C(=O)OCC)C1c1ccncc1
InChIKey: IKRONQPTJBUHJY-SSZFMOIBSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.53, ALogP 0.73, HBA 10, HBD 1, PSA 126.4, QED 0.51
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: KDRSGAHOYNISDK-WSDLNYQXSA-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 347.37, ALogP 3.1, HBA 4, HBD 3, PSA 90.79, QED 0.47
Compound (SMILES): CCNC(=O)O/N=C(\C)c1sc(-c2ccc(Cl)cc2)nc1C
InChIKey: YEEQAINIFYGZHS-VXLYETTFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.83, ALogP 4.24, HBA 5, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): COc1cccc(N/N=C/c2cccc(Br)c2O)c1
InChIKey: PMIPVTUVXOELPQ-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.17, ALogP 3.61, HBA 4, HBD 2, PSA 53.85, QED 0.67
Compound (SMILES): COC(=O)N/N=C/c1cccc(OCCSc2ccc(Cl)cc2)c1
InChIKey: NTYFSSHHVSXJGP-XDHOZWIPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.85, ALogP 4.2, HBA 5, HBD 1, PSA 59.92, QED 0.35
Compound (SMILES): CC1CC2=C(CC1/C=N/NC(N)=S)C(C)(C)CCC2
InChIKey: PPGJRHGXTKDCPC-RQZCQDPDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.45, ALogP 3.36, HBA 2, HBD 2, PSA 50.41, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2C1c1ccccc1OC
InChIKey: FIDCXUJDBRDPRI-UNOMPAQXSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 20412 nM (pChEMBL 4.690000057220459)
Descriptors: MW 495.51, ALogP 2.42, HBA 10, HBD 1, PSA 133.26, QED 0.32
Compound (SMILES): O=C(O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: VZEJBHQYZBEMMM-YBFXNURJSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.31, ALogP 3.99, HBA 3, HBD 2, PSA 69.89, QED 0.72
Compound (SMILES): CO/N=C(\Cn1ncc(N2CCCC2)c(Cl)c1=O)c1ccc(Cl)cc1
InChIKey: CGEVJIOKECMGHW-KGENOOAVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.26, ALogP 3.2, HBA 6, HBD 0, PSA 59.72, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C)cc1C(C)C)c1ccc(-n2ccnc2)cc1
InChIKey: IIGUMTCBYXZMRP-XIEYBQDHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.49, ALogP 4.22, HBA 5, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): NC(=S)N/N=C/c1coc2cc(Br)ccc2c1=O
InChIKey: CALQRYXLEKULSN-LNKIKWGQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.18, ALogP 1.72, HBA 4, HBD 2, PSA 80.62, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)c(OC)c1
InChIKey: RWJRVGOVOSJBCW-VCHYOVAHSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.21, ALogP 3.23, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccco2)cc1Cn1nc(C)cc1C
InChIKey: CDIFINQQVVNSBJ-RGVLZGJSSA-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 352.39, ALogP 2.91, HBA 6, HBD 1, PSA 81.65, QED 0.55
Compound (SMILES): O=c1/c(=C\c2ccc(O)cc2)sc2n1C(c1ccccc1)C(c1ccccc1)=NN=2
InChIKey: CTHGCMCEROPAJR-HMMYKYKNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.49, ALogP 3.07, HBA 6, HBD 1, PSA 66.95, QED 0.56
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1c(C)[nH]c2ccccc12
InChIKey: UPDPEVZTSCRMDI-WOJGMQOQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.45, ALogP 3.42, HBA 2, HBD 2, PSA 43.42, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)Cc1cccn1C)c1ccc2ccccc2c1
InChIKey: NUMMINVRMVSPEQ-XSFVSMFZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.38, ALogP 3.26, HBA 3, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
InChIKey: LYBNVDYAZKAESB-MHWRWJLKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.4, ALogP 3.4, HBA 7, HBD 1, PSA 86.21, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIKey: XPLPPZLEYATMBG-CXUHLZMHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.29, ALogP 2.07, HBA 6, HBD 2, PSA 114.06, QED 0.5
Compound (SMILES): CC(C)Oc1ccccc1/C=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: KHEBKOCSOUDFRV-GZTJUZNOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.33, ALogP 3.83, HBA 5, HBD 1, PSA 76.76, QED 0.5
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: XWHGQRSZCCNWII-AUEPDCJTSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.77, ALogP 4.97, HBA 5, HBD 2, PSA 70.4, QED 0.49
Compound (SMILES): CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MWVJEZIUBJUEOU-CPNJWEJPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.38, ALogP -0.7, HBA 8, HBD 3, PSA 165.95, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N\NS(=O)(=O)c1ccccc1)OCO2
InChIKey: BUQPFHIBEGILDW-NVNXTCNLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.32, ALogP 1.64, HBA 7, HBD 1, PSA 120.13, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(O)c1ccccc1
InChIKey: HVYAPCKANOETKX-UDWIEESQSA-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 365.35, ALogP 3.04, HBA 6, HBD 2, PSA 117.97, QED 0.4
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C/c1ccccc1C(=O)O
InChIKey: LBHLPIILGWKPLK-VCHYOVAHSA-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 327.41, ALogP 3.32, HBA 3, HBD 3, PSA 73.72, QED 0.46
Compound (SMILES): C/C(=N/NC(=O)c1ccco1)c1ccc(Br)s1
InChIKey: OCWGGIXLERHIFS-QPEQYQDCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.18, ALogP 3.26, HBA 4, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccnc1
InChIKey: UEHLSZJDQXWTDH-YBFXNURJSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): CC(C)COc1ccc(/C(=N/O)c2ccccc2)cc1
InChIKey: LOZKEOXUVYADAV-ISLYRVAYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.34, ALogP 3.95, HBA 3, HBD 1, PSA 41.82, QED 0.51
Compound (SMILES): C/C(=N\N=C(/N)SC1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1
InChIKey: XTUFATGFDUMBJN-KEBDBYFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.92, ALogP 3.51, HBA 6, HBD 1, PSA 88.12, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1cc(Br)c(Br)o1
InChIKey: LCZPELWZGAUFTQ-LZYBPNLTSA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.04, ALogP 3.5, HBA 3, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc[nH]2)c([N+](=O)[O-])c1
InChIKey: GURLBPOZCBFOIA-VGOFMYFVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.31, ALogP 1.02, HBA 6, HBD 3, PSA 143.48, QED 0.43
Compound (SMILES): CC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21
InChIKey: ZKPLNXNSTQLOKD-ZZEZOPTASA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.37, ALogP 3.36, HBA 5, HBD 1, PSA 87.84, QED 0.4
Compound (SMILES): COc1cc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc(OC)c1OC
InChIKey: VPSIVQGONUBSKV-UFFVCSGVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 418.91, ALogP 4.02, HBA 8, HBD 0, PSA 62.8, QED 0.43
Compound (SMILES): COc1ccccc1/N=C/c1c(O)oc2ccccc2c1=O
InChIKey: AODXRNZAQOVFRU-VCHYOVAHSA-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 295.29, ALogP 3.26, HBA 5, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(O)c1
InChIKey: PVHZCSHYFDXMFE-HAVVHWLPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.51, ALogP 3.39, HBA 5, HBD 1, PSA 42.31, QED 0.76
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: WFJIMRAEOLALEO-WOJGMQOQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.33, ALogP 2.97, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): Fc1cccc(F)c1/C=N/Nc1ccccn1
InChIKey: MREPABCFVPWLHL-LZYBPNLTSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 233.22, ALogP 2.81, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): Cc1n[nH]cc1/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: NHWMLYBXNNEKQZ-WUXMJOGZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.23, ALogP 2.38, HBA 4, HBD 1, PSA 84.18, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccccc2O)cc1
InChIKey: VTWKHZSMOIIMHX-XDHOZWIPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.37, ALogP 2.57, HBA 4, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CC2SC(N/N=C/c3c[nH]c4ccccc34)=NC2=O)cc1
InChIKey: MOIKUTJJIZOREW-FSJBWODESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.48, ALogP 3.43, HBA 5, HBD 3, PSA 98.71, QED 0.45
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)cc1OC
InChIKey: DEWWGIUNKWRKEG-LZYBPNLTSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 344.4, ALogP 2.16, HBA 8, HBD 2, PSA 90.21, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1
InChIKey: SATRTKFVAIDFLG-FOKLQQMPSA-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 414.23, ALogP 4.42, HBA 3, HBD 2, PSA 53.49, QED 0.56
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2ccc(F)cc2)c(=O)o1
InChIKey: TWTKKPWBRLUSME-VIZOYTHASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.24, ALogP 2.24, HBA 5, HBD 2, PSA 74.83, QED 0.66
Compound (SMILES): CC(SCc1ccccc1)C(=O)N/N=C/c1cccs1
InChIKey: JJYZHTJGPXQXNS-MHWRWJLKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.44, ALogP 3.52, HBA 4, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): O=C(/C=N/NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: JLKKNIUHTVKIDM-GIJQJNRQSA-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 321.16, ALogP 3.59, HBA 3, HBD 1, PSA 58.53, QED 0.53
Compound (SMILES): Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccco1
InChIKey: WSFJMFPZQOFPCL-JVWAILMASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.52, ALogP 4.97, HBA 8, HBD 0, PSA 91.1, QED 0.28
Compound (SMILES): C/C(=N\Nc1ccccc1)c1cccc(N)c1
InChIKey: SNVWUZNHYWHMJO-LFIBNONCSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 225.29, ALogP 3.1, HBA 3, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): CC/C(=N\NC(=S)NC(C)C)c1ccc(OC(F)F)cc1
InChIKey: FCTKOTRLVISSNK-LDADJPATSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 315.39, ALogP 3.27, HBA 3, HBD 2, PSA 45.65, QED 0.48
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1
InChIKey: NNWNKVYDBMMJBS-LFIBNONCSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 318.33, ALogP 1.45, HBA 5, HBD 1, PSA 104.91, QED 0.39
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccco1
InChIKey: NYTPKMNDCPIZLZ-OVCLIPMQSA-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 304.76, ALogP 3.36, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1OC
InChIKey: HZIULHQNUKYCRE-LFVJCYFKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.44, ALogP 3.09, HBA 5, HBD 2, PSA 80.15, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccc1O
InChIKey: JGNOXTYFIUFLGU-WOJGMQOQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 302.76, ALogP 3.13, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): CC(C)/C=N\NC(=O)CCCCC(=O)N/N=C/C(C)C
InChIKey: LHKXJLZOTKMAAL-CKOAPEAFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.39, ALogP 2.06, HBA 4, HBD 2, PSA 82.92, QED 0.39
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])cc(OC)c1O
InChIKey: JWOPTCJECRDMQB-CXUHLZMHSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 317.3, ALogP 2.76, HBA 7, HBD 2, PSA 106.22, QED 0.48
Compound (SMILES): CN1CCN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1
InChIKey: HDXLSHZNIRHIJG-SFQUDFHCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.35, ALogP 2.44, HBA 6, HBD 0, PSA 75.12, QED 0.49
Compound (SMILES): Br.CCn1c(-c2cc(OC)ccc2OC)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: DJIHSAWONHXOEF-BJFQDICYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.56, ALogP 4.28, HBA 8, HBD 0, PSA 62.68, QED 0.44
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N/c1ccc(OC)cc1
InChIKey: ATCDJYGJIQHRAN-QLJNEMMGSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.45, ALogP 4.61, HBA 5, HBD 0, PSA 55.04, QED 0.73
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NNc1nc2ccccc2s1
InChIKey: KFHRTGARSVGZGC-VAWYXSNFSA-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 309.39, ALogP 4, HBA 5, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): CCOC(=O)Cn1cc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21
InChIKey: CCXQFFWLELTHMZ-AUEPDCJTSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 391.43, ALogP 2.35, HBA 6, HBD 0, PSA 80.97, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1N/N=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: FOAIBQUMKOKOQF-NCELDCMTSA-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 424.49, ALogP 2.23, HBA 7, HBD 2, PSA 123.47, QED 0.48
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1ccccc1
InChIKey: LOPVZRLCZIXWIQ-OEAKJJBVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.39, ALogP 3.59, HBA 7, HBD 1, PSA 120.13, QED 0.21
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)cc1COC(C)=O
InChIKey: OCUZJZTUDNDWAJ-OKCVXOCRSA-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 481.55, ALogP 5.35, HBA 6, HBD 1, PSA 89.88, QED 0.22
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OS(=O)(=O)c1ccccc1
InChIKey: BDPPMYZEYLKWLL-HYARGMPZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 455.45, ALogP 3.14, HBA 8, HBD 1, PSA 137.2, QED 0.24
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/n1cnnc1
InChIKey: AHWSQQXCPSZAGS-FRKPEAEDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.02, HBA 5, HBD 1, PSA 63.3, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1
InChIKey: BNHRXRMOXOMIQJ-MYYYXRDXSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.94, ALogP 4.3, HBA 5, HBD 2, PSA 96.86, QED 0.41
Compound (SMILES): COc1ccc(C(=O)/N=c2\sccn2C)cc1
InChIKey: SQDWSMPIRGBKQX-SEYXRHQNSA-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 248.31, ALogP 1.84, HBA 4, HBD 0, PSA 43.59, QED 0.81
Compound (SMILES): COc1ccc(O)c(/C=N/CC(C)/N=C/c2cc(OC)ccc2O)c1
InChIKey: XXLFQUBZGNWHHK-HGEIODPWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.4, ALogP 3.04, HBA 6, HBD 2, PSA 83.64, QED 0.76
Compound (SMILES): CCOC(=O)/C(N=Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(/O)c1ccccc1
InChIKey: JOOPMRGDBSHSEA-VKDKGKJGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.44, ALogP 4.06, HBA 8, HBD 1, PSA 98.18, QED 0.29
Compound (SMILES): C/C(=N/NC(=O)c1ccccn1)c1ccncc1
InChIKey: ZXTIPNIQHORKDA-YBEGLDIGSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 240.27, ALogP 1.63, HBA 4, HBD 1, PSA 67.24, QED 0.65
Compound (SMILES): CCOc1ccc(/N=c2\cc(-c3ccc(OC)cc3)oc3ccccc23)cc1
InChIKey: ZIYZYJVBANACFA-YYDJUVGSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.44, ALogP 5.74, HBA 4, HBD 0, PSA 43.96, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N(C)c1ccccc1
InChIKey: KLUSYUDNDRLVCA-CPNJWEJPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.37, ALogP 3.36, HBA 5, HBD 1, PSA 53.65, QED 0.59
Compound (SMILES): Cn1c(N)c(C(=O)/C=C/c2ccccc2)c(=O)[nH]c1=O
InChIKey: AFFISXLBJAWJBH-BQYQJAHWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.28, ALogP 0.55, HBA 5, HBD 2, PSA 97.95, QED 0.63
Compound (SMILES): CC(/C=N/Nc1ccc2nncn2n1)=C\c1ccccc1
InChIKey: FHSHFEHQQNGWFW-JXTNESPGSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71467 nM (pChEMBL 4.145999908447266)
Descriptors: MW 278.32, ALogP 2.63, HBA 6, HBD 1, PSA 67.47, QED 0.59
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)cn1
InChIKey: MBTVWUYRVPSNKS-VXLYETTFSA-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 282.73, ALogP 4.34, HBA 3, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2C)n(C)c1=O
InChIKey: FLUDJXMTDHADFD-VGOFMYFVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.36, ALogP 0.48, HBA 9, HBD 1, PSA 86.21, QED 0.56
Compound (SMILES): CCO/C(O)=C/C1=NC(C)(C)Cc2cc(OC)c(O)cc21
InChIKey: YMPLREOEWZFEDM-OVCLIPMQSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.35, ALogP 2.96, HBA 5, HBD 2, PSA 71.28, QED 0.84
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: HAULLHNCCZHJRI-RDRPBHBLSA-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 467.53, ALogP 4.18, HBA 5, HBD 3, PSA 103.92, QED 0.28
Compound (SMILES): COc1ccc(OC)c2c1s/c(=N\C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C
InChIKey: GDEOVZOGQUWNTL-DQRAZIAOSA-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 425.47, ALogP 2.65, HBA 7, HBD 0, PSA 90.2, QED 0.6
Compound (SMILES): NC(=O)c1cc2ccc(O)cc2o/c1=N\c1ccccc1
InChIKey: HWFCJTQLOXHQHQ-VLGSPTGOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.28, ALogP 2.47, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): CN(C)c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: VOWZRFDMRWYYRB-GZTJUZNOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.4, ALogP 1.83, HBA 5, HBD 1, PSA 74.13, QED 0.69
Compound (SMILES): C/C(=N\OCc1ccc(C#N)cc1)c1cc2ccccc2o1
InChIKey: IJKHGSOTAOYVTL-DEDYPNTBSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.32, ALogP 4.25, HBA 4, HBD 0, PSA 58.52, QED 0.53
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2cc(C)n(-c3ccccc3)c2C)n1
InChIKey: GEPJGKKELCVHTF-YBFXNURJSA-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 321.38, ALogP 3.34, HBA 6, HBD 2, PSA 75.33, QED 0.57