lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2COc2ccccc2)c1
InChIKey: HHEOHQUQQYXISD-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.41, ALogP 3.04, HBA 7, HBD 1, PSA 61.53, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)/C=C(\O)c1cc(OC)ccc1OC
InChIKey: VZEFNORFMLIBEC-VBKFSLOCSA-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 371.39, ALogP 3.21, HBA 6, HBD 2, PSA 94.09, QED 0.42
Compound (SMILES): O=C(/C=N/NC(=O)c1ccccc1Br)c1ccccc1
InChIKey: ZIJBWWFIQFPWTO-LICLKQGHSA-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 331.17, ALogP 3.05, HBA 3, HBD 1, PSA 58.53, QED 0.53
Compound (SMILES): CSc1nc(/C=C2\C=Nc3ccccc32)c(O)n1C
InChIKey: MCTZQXQVQNXLQM-VQHVLOKHSA-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 271.35, ALogP 3.1, HBA 5, HBD 1, PSA 50.41, QED 0.85
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2C)c1O
InChIKey: LZTPJVFHMIYUAO-KEBDBYFISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.46, ALogP 2.35, HBA 10, HBD 2, PSA 144.77, QED 0.23
Compound (SMILES): CCN(CC)c1ccc(C(=O)N/N=C/c2ccccc2OC(F)F)cc1
InChIKey: CFWRFUOXDOJOMS-LPYMAVHISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.39, ALogP 3.9, HBA 4, HBD 1, PSA 53.93, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc(/C(C#N)=C(\O)CN3CCN(C(=O)c4ccco4)CC3)n2)cc1
InChIKey: DZFKLALDYJHFMM-ZZEZOPTASA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 434.52, ALogP 3.96, HBA 7, HBD 1, PSA 93.6, QED 0.48
Compound (SMILES): Cc1ccc(/C=N/n2cnc3sc(C)c(C)c3c2=O)o1
InChIKey: LKZGFRPNAQREFU-OMCISZLKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.34, ALogP 2.86, HBA 6, HBD 0, PSA 60.39, QED 0.68
Compound (SMILES): C/C(=N\NC(=S)NC(C)C)c1ccc2c(c1)OCCO2
InChIKey: UHKXZKYBSUVWRL-MHWRWJLKSA-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 293.39, ALogP 2.05, HBA 4, HBD 2, PSA 54.88, QED 0.51
Compound (SMILES): CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: VUTPWSJNUPTWKG-FYJGNVAPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.42, ALogP 2.28, HBA 6, HBD 3, PSA 133.93, QED 0.27
Compound (SMILES): COc1cccc2c1OCC/C2=N\NC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1
InChIKey: VVBHDCFBOOAKIH-CAPFRKAQSA-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 385.38, ALogP 2.67, HBA 7, HBD 1, PSA 112.29, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccc1F
InChIKey: NJMIJFATLCHSHR-SPJXWURQSA-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 369.38, ALogP 3.83, HBA 7, HBD 1, PSA 86.21, QED 0.32
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccccc2O)c1C#N
InChIKey: RHLWSSJARWLVMC-AWQFTUOYSA-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 354.37, ALogP 1.64, HBA 7, HBD 2, PSA 116.83, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C2\CC3CC=CC23)cc1
InChIKey: UMWAQZYZZVEAOD-FYWRMAATSA-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 243.27, ALogP 2.96, HBA 4, HBD 1, PSA 67.53, QED 0.5
Compound (SMILES): O=C(CNC(=O)c1ccco1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: FTWBZVQJYISYFQ-FRKPEAEDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.27, ALogP 0.77, HBA 7, HBD 3, PSA 147.07, QED 0.4
Compound (SMILES): O=c1c(/C=N/O)coc2ccc(Cl)cc12
InChIKey: AWIKSFBLABQLSG-UUILKARUSA-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 223.62, ALogP 2.25, HBA 4, HBD 1, PSA 62.8, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N\N=C2c3ccccc3-c3ccccc32)c1
InChIKey: IMVJNWBYQSODKO-MTJSOVHGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.34, ALogP 4.15, HBA 5, HBD 1, PSA 88.09, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccc(OCC(=O)Nc2ccccc2)cc1
InChIKey: VNPQRZXQZXJSNF-LFVJCYFKSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.44, ALogP 3.4, HBA 4, HBD 2, PSA 79.79, QED 0.46
Compound (SMILES): CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1
InChIKey: RVPQHWSMWINUKC-WOJGMQOQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.33, ALogP 2.38, HBA 4, HBD 0, PSA 52.98, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(O)c3ccccc3n1)OCO2
InChIKey: IOLSBSYNWFYQBI-REZTVBANSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.29, ALogP 2.42, HBA 9, HBD 2, PSA 132, QED 0.42
Compound (SMILES): Clc1ccc(Cl)c(-c2ccc(/C=N/c3nc[nH]n3)o2)c1
InChIKey: KTELCJHOASDSAF-OMCISZLKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.14, ALogP 4.12, HBA 4, HBD 1, PSA 67.07, QED 0.74
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)cc1
InChIKey: OOVIXEPXKHCZEE-SSDVNMTOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.43, ALogP 2.35, HBA 11, HBD 2, PSA 159.48, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(/C=N/O)cn2)cc1
InChIKey: SKUYZBMELOBMFU-OQLLNIDSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 228.25, ALogP 2.99, HBA 4, HBD 1, PSA 54.71, QED 0.5
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)c1cnccn1
InChIKey: TXGGRCYOIHKRKI-ZVBGSRNCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.21, ALogP 2.92, HBA 5, HBD 2, PSA 96.34, QED 0.63
Compound (SMILES): O=C(N/N=C/c1cc(O)ccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2
InChIKey: GTBPGNSUYBGDHW-RQZCQDPDSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.3, ALogP 1.84, HBA 7, HBD 2, PSA 123.29, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc2oc3c(c2c(/C=N/Cc2ccccc2)c1O)CCCC3
InChIKey: KJTHQCNMMLAXCE-CIAFOILYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 350.37, ALogP 4.54, HBA 5, HBD 1, PSA 88.87, QED 0.42
Compound (SMILES): COc1cccc(/C(O)=C/C=N/c2cc(C)ccc2O)c1
InChIKey: BEBJWWDBFPBXOM-UBSSTWLLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.33, ALogP 4.01, HBA 4, HBD 2, PSA 62.05, QED 0.66
Compound (SMILES): CN(C)/C=N/c1ccc2nn(-c3ccccc3)nc2c1
InChIKey: WYLINWWCLVUKRD-LFIBNONCSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.32, ALogP 2.64, HBA 4, HBD 0, PSA 46.31, QED 0.54
Compound (SMILES): Nc1nonc1C(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: RTSHDBZRGVFGLX-REZTVBANSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.28, ALogP 1.37, HBA 8, HBD 3, PSA 156.84, QED 0.46
Compound (SMILES): CCCC1SC(N/N=C/c2cccs2)=NC1=O
InChIKey: WXRRAPZWQYUXOR-KPKJPENVSA-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 267.38, ALogP 2.47, HBA 5, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): COc1cccc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)c1O
InChIKey: ZDMPPVGPSSPPHL-LICLKQGHSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 9336 nM (pChEMBL 5.03000020980835)
Descriptors: MW 317.35, ALogP 1.99, HBA 5, HBD 2, PSA 91.23, QED 0.66
Compound (SMILES): COc1cccc(/C=N\NC(C)=O)c1OC/C=C/c1ccccc1
InChIKey: RKQPNWZBHADUPU-VSYZJNMKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.38, ALogP 3.26, HBA 4, HBD 1, PSA 59.92, QED 0.63
Compound (SMILES): CSc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1
InChIKey: BJXHKJWEHKPVJK-PXLXIMEGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.54, ALogP 4.18, HBA 4, HBD 0, PSA 18.84, QED 0.59
Compound (SMILES): Cc1cc(C)c2cc3c(nc2c1)S/C(=N/CC(C)C)N(CCN1CCOCC1)C3
InChIKey: JDUMWPGMGCMAPI-WCWDXBQESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.6, ALogP 4.1, HBA 5, HBD 0, PSA 40.96, QED 0.74
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(N3CCOCC3)cc2)ccc1Cl
InChIKey: JHUDYSXAYLYVDY-UDWIEESQSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 359.81, ALogP 3.32, HBA 5, HBD 2, PSA 74.16, QED 0.63
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1
InChIKey: IJGDMKKJKYZMNX-FYJGNVAPSA-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 372.86, ALogP 3.71, HBA 5, HBD 0, PSA 61.98, QED 0.46
Compound (SMILES): CCOc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1
InChIKey: SZORDQCZVKQPRS-RCCKNPSSSA-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 403.5, ALogP 2.88, HBA 5, HBD 1, PSA 88.07, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)c([N+](=O)[O-])c1)c1ccc(O)cc1
InChIKey: WXRXNCGWWNTIRX-LPYMAVHISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.37, ALogP 3.28, HBA 7, HBD 2, PSA 131.13, QED 0.21
Compound (SMILES): CC(C)NC(=S)N/N=C/c1cccnc1
InChIKey: UCLGWPMERMHFPZ-KPKJPENVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 222.32, ALogP 1.29, HBA 3, HBD 2, PSA 49.31, QED 0.46
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1CSc1ccc(Cl)cc1
InChIKey: LOXPASYRKYIYOE-LSFURLLWSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 455.89, ALogP 2.34, HBA 11, HBD 2, PSA 150, QED 0.24
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccsc1
InChIKey: IAIVFWNFFOJTLT-OBGWFSINSA-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 345.46, ALogP 4.76, HBA 5, HBD 1, PSA 58.89, QED 0.8
Compound (SMILES): CCOC(=O)/C(=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=O
InChIKey: QVOBHZBXJJTWDC-XDJHFCHBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 344.37, ALogP 1.4, HBA 8, HBD 1, PSA 94.69, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(/C=N/NC(N)=O)o1
InChIKey: YBHOYSRBPHMBQY-LZYBPNLTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.28, ALogP 1.74, HBA 5, HBD 2, PSA 106.92, QED 0.51
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: IHEHFNKVTIRBEP-CCVNUDIWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.45, ALogP 4.55, HBA 6, HBD 1, PSA 89.49, QED 0.31
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)c1
InChIKey: GSXZUOGRZUOTKB-BHGWPJFGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.46, ALogP 4.18, HBA 7, HBD 1, PSA 97.69, QED 0.5
Compound (SMILES): O=S(=O)(N/N=C\c1c(F)cccc1Cl)c1ccc(Cl)cc1
InChIKey: FEZZNCVKHNHFSU-IUXPMGMMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.2, ALogP 3.44, HBA 3, HBD 1, PSA 58.53, QED 0.68
Compound (SMILES): O=C1NCCCC1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: VPKPCIZZLTZMBZ-VIZOYTHASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 0.28, HBA 6, HBD 3, PSA 133.93, QED 0.32
Compound (SMILES): CC(=O)Oc1ccc(/C=N/NC(=O)CCSc2ccccc2)cc1
InChIKey: ZIQKJJNESWJGSU-CPNJWEJPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.42, ALogP 3.24, HBA 5, HBD 1, PSA 67.76, QED 0.28
Compound (SMILES): CN(C)/C=c1\sc2c(C#N)cc(C(=O)c3ccc(Br)cc3)n2c1=O
InChIKey: MBWLITUCRBZMCR-ZROIWOOFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 402.27, ALogP 2.24, HBA 6, HBD 0, PSA 65.58, QED 0.63
Compound (SMILES): CC(=O)c1cccc(N2/C(=N/C(=O)COc3ccccc3)SC3CS(=O)(=O)CC32)c1
InChIKey: XLKXDLYTSMYPJR-DQRAZIAOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.53, ALogP 2.57, HBA 6, HBD 0, PSA 93.11, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2)cc1
InChIKey: VZVYHAVBSDKTTR-LPYMAVHISA-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 395.44, ALogP 2.92, HBA 6, HBD 1, PSA 97.72, QED 0.39
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccccc1OC(F)F
InChIKey: VWGZOWRGLFRLIU-LFVJCYFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.45, ALogP 2.95, HBA 5, HBD 1, PSA 57.17, QED 0.54
Compound (SMILES): C/C(CC(=O)NCCCN1CCOCC1)=N\NC(=O)COc1ccc(Cl)cc1
InChIKey: NQQLYQPXJPMOKQ-PXLXIMEGSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 410.9, ALogP 1.44, HBA 6, HBD 2, PSA 92.26, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(C)o1
InChIKey: AYJYYYIZBFFUMO-HMMYKYKNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.48, ALogP 2.92, HBA 5, HBD 1, PSA 91.98, QED 0.63
Compound (SMILES): Oc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1O
InChIKey: XBKMTEAQGIXXFJ-RQZCQDPDSA-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 342.38, ALogP 2.44, HBA 8, HBD 3, PSA 92.76, QED 0.38
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nnnn2C1c1cccc(OC)c1OC
InChIKey: BTRMJSCMTQSDMB-NTCAYCPXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.36, ALogP 2.19, HBA 9, HBD 1, PSA 103.88, QED 0.83
Compound (SMILES): CC/C(=N/NC(=O)c1ccc(Br)cc1)c1ccc(OCCN2CCOCC2)cc1
InChIKey: CRBYLIIRDNTBFF-FLFQWRMESA-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 460.37, ALogP 3.7, HBA 5, HBD 1, PSA 63.16, QED 0.48
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccc2ccccc2c1
InChIKey: NKNFZJQNUCPYEB-OEAKJJBVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.39, ALogP 3.37, HBA 4, HBD 2, PSA 83.45, QED 0.55
Compound (SMILES): O=C(CSc1ccccn1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: XBRTZUQADJCVEC-LZYBPNLTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.34, ALogP 1.94, HBA 7, HBD 2, PSA 117.72, QED 0.36
Compound (SMILES): Cc1c(/N=C2/SCC(=O)N2/N=C/c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: OHYVTXHDZQMVHR-BZCDASSZSA-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 439.93, ALogP 3.73, HBA 7, HBD 0, PSA 71.96, QED 0.58
Compound (SMILES): COC(=O)N/N=C\c1cc2c(cc1Br)OCO2
InChIKey: FSGYZQILAWIJTC-QCDXTXTGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.1, ALogP 1.87, HBA 5, HBD 1, PSA 69.15, QED 0.67
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)cc3)nnn2-c2nonc2N)cc1
InChIKey: IFDFYQVTISHZLD-ZMOGYAJESA-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 446.47, ALogP 2.76, HBA 10, HBD 2, PSA 146.34, QED 0.31
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccccc2OCC(=O)O)n1
InChIKey: VWZVHKPSQDPDMR-LZYBPNLTSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.32, ALogP 2, HBA 6, HBD 2, PSA 96.7, QED 0.63
Compound (SMILES): COC(=O)/C=C1\SC(N/N=C/c2ccco2)=NC1=O
InChIKey: YFOZUDKKWUICEN-JFZKZVACSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.28, ALogP 0.89, HBA 7, HBD 1, PSA 93.26, QED 0.38
Compound (SMILES): Cc1ccc(/N=c2/sc(C)c(C)n2C)cc1
InChIKey: FYXSDUPMYFYPSU-BUHFOSPRSA-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 232.35, ALogP 3.24, HBA 3, HBD 0, PSA 17.29, QED 0.72
Compound (SMILES): CC(C)CC(/N=C/c1c(O)oc2ccccc2c1=O)C(=O)O
InChIKey: UPJQGDIHUVZKCV-CAOOACKPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.31, ALogP 2.42, HBA 5, HBD 2, PSA 100.1, QED 0.83
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc(Br)c1O
InChIKey: AZWPGWUJSNWQGW-KPSZGOFPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  23950 nM (pChEMBL 4.620999813079834)
Descriptors: MW 464.23, ALogP 2.67, HBA 9, HBD 2, PSA 145.02, QED 0.31
Compound (SMILES): Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1
InChIKey: VRCQYPMRFPIZEW-LGJNPRDNSA-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 469.77, ALogP 5.53, HBA 4, HBD 0, PSA 61.39, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/C1CC2CCC1C2
InChIKey: ILMWOYQXYMVDBH-GZTJUZNOSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 256.35, ALogP 2.77, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COC(=O)N/N=C/c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: OKAFGCQYRRMYKT-DEDYPNTBSA-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 337.38, ALogP 3.41, HBA 5, HBD 1, PSA 64.85, QED 0.55
Compound (SMILES): CCCCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1Br
InChIKey: LEXGMXVUKPDDCI-WOJGMQOQSA-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 354.25, ALogP 3.46, HBA 3, HBD 2, PSA 70.56, QED 0.58
Compound (SMILES): CC1=Nc2ncnn2C(c2cccs2)/C1=C(\O)OC(C)C
InChIKey: OWOPAYMKOVRIHY-ACCUITESSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.38, ALogP 3.23, HBA 7, HBD 1, PSA 72.53, QED 0.88
Compound (SMILES): Nc1nonc1C(=O)N/N=C/c1ccncc1
InChIKey: FCCJENFMZNHMMA-LFYBBSHMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 232.2, ALogP -0.19, HBA 7, HBD 2, PSA 119.29, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3ccccc3O)o2)cc1
InChIKey: GPPXZKBLOXKCCY-RGVLZGJSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.4, ALogP 2.06, HBA 6, HBD 3, PSA 134.99, QED 0.46
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccco1
InChIKey: MFCOAAIWLLATTA-YVLHZVERSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.29, ALogP 0.94, HBA 5, HBD 2, PSA 96.59, QED 0.63
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c(C)o1
InChIKey: UOHISZVNNUCENY-XDHOZWIPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.38, ALogP 2.5, HBA 5, HBD 1, PSA 67.07, QED 0.69
Compound (SMILES): C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: KSWTWAWKQOCPRD-IZHYLOQSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.55, ALogP 4.44, HBA 7, HBD 0, PSA 53.45, QED 0.42
Compound (SMILES): NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(F)cc1
InChIKey: HWQCRIJNMSCDRM-MDZDMXLPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.29, ALogP 2.73, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C(\C)c2ccc(OC(F)F)cc2)cc1
InChIKey: NIYFAHYNHVNYPF-LPYMAVHISA-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 362.38, ALogP 3.77, HBA 4, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PGGUOGKHUUUWAF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 3.2, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1)c1cccc(Br)c1
InChIKey: ZTZSRUNFBHZABL-YDZHTSKRSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 502.38, ALogP 2.38, HBA 10, HBD 2, PSA 140.35, QED 0.39
Compound (SMILES): C(=N\C12CN3CN(CN(C3)C1)C2)\c1cccnc1
InChIKey: XYTWOKPZUAAXDM-WCSRMQSCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 243.31, ALogP 0.06, HBA 5, HBD 0, PSA 34.97, QED 0.69
Compound (SMILES): C(=N/N1CCOCC1)\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: YTQVYDMKDOFJLD-RCCKNPSSSA-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 332.41, ALogP 3.21, HBA 5, HBD 0, PSA 42.65, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)C2CCCC2)c1
InChIKey: YTFPNGRCPZNEBV-FSJBWODESA-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 401.9, ALogP 3.66, HBA 5, HBD 2, PSA 88.38, QED 0.59
Compound (SMILES): CCc1c(C(=O)N/N=C/c2ccc(C)o2)csc1C
InChIKey: ZNVOUFPDZOPNAX-VIZOYTHASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.36, ALogP 3.28, HBA 4, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1
InChIKey: WZVXCKIJLRJTDB-LICLKQGHSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 282.3, ALogP 1.8, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): COc1ccc(OC)c(/C=N/c2c(-c3ccc(O)c(OC)c3)nc3ccccn23)c1
InChIKey: JZEOFHUUMSAGFZ-ZVHZXABRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.44, ALogP 4.48, HBA 7, HBD 1, PSA 77.58, QED 0.48
Compound (SMILES): Cc1nc(/C(=N/O)C(N)=O)cs1
InChIKey: DBMDFQNYZNIION-UITAMQMPSA-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 185.21, ALogP 0.12, HBA 5, HBD 2, PSA 88.57, QED 0.39
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)cc2)c2cccc(C)c2n1
InChIKey: WSKUCIMENIWKLD-YBFXNURJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 4, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)CSc1nc(C)cc(C)n1)c1cccc([N+](=O)[O-])c1
InChIKey: NFKDKWLPFHYLFK-XDHOZWIPSA-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 359.41, ALogP 2.63, HBA 7, HBD 1, PSA 110.38, QED 0.28
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2ccc(-c3ccccc3)cc2)c1
InChIKey: DHWZXCBSGHBBHU-KGENOOAVSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 316.36, ALogP 4.5, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccc(C)cc4)c3O)cc2)s1
InChIKey: VRBPNVIHSUZYSX-YDZHTSKRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.59, ALogP 4.16, HBA 9, HBD 2, PSA 122.36, QED 0.38
Compound (SMILES): COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc([N+](=O)[O-])c1O
InChIKey: SCCKTNYZCUZQJZ-REZTVBANSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.33, ALogP 1.59, HBA 10, HBD 1, PSA 133.49, QED 0.42
Compound (SMILES): CC1=Nc2ncnn2C(c2cccnc2)/C1=C(\O)OC(C)C
InChIKey: JSGFVBLYJCPZAZ-WYMLVPIESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.33, ALogP 2.56, HBA 7, HBD 1, PSA 85.42, QED 0.88
Compound (SMILES): Cc1cccc(/N=C/c2c(O)cc(C)oc2=O)n1
InChIKey: MLZOWQOWNSYOSZ-VGOFMYFVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.25, ALogP 2.11, HBA 5, HBD 1, PSA 75.69, QED 0.82