lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/O)C1=O
InChIKey: KLYUTOYMOGYVCW-FRKPEAEDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.27, ALogP 2.08, HBA 6, HBD 1, PSA 89.1, QED 0.38
Compound (SMILES): Cc1cc(N(C)/N=C/c2ccccc2)nc(-c2ccccc2O)n1
InChIKey: RQNIKNTZZHMMRQ-DEDYPNTBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.38, ALogP 3.63, HBA 5, HBD 1, PSA 61.61, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)NC2CCCCC2)c(OC)c1
InChIKey: RKWGAJYWZKFQJW-YDZHTSKRSA-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 404.47, ALogP 1.97, HBA 6, HBD 3, PSA 118.12, QED 0.36
Compound (SMILES): CC(/C=N/Nc1ncc(C)c(O)n1)=C\c1ccccc1
InChIKey: NTKFSKJLPBZDBC-LQLUBKQVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 268.32, ALogP 2.99, HBA 5, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2c[nH]nc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: NHIKNDVPVKSLFG-LSFURLLWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.27, ALogP 4.22, HBA 4, HBD 2, PSA 79.37, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccccn1
InChIKey: BRPAABKVWTVIPX-LICLKQGHSA-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 273.72, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cn1cccc1/C=N/NC(N)=S
InChIKey: SUSIQENTYZSKAW-WEVVVXLNSA-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 182.25, ALogP 0.19, HBA 3, HBD 2, PSA 55.34, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3cccs3)nc3ccccc23)ccc1O
InChIKey: QIXNATLPXUBBGJ-YDZHTSKRSA-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 403.46, ALogP 4.44, HBA 6, HBD 2, PSA 83.81, QED 0.38
Compound (SMILES): Sc1nnc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: MTGUYTRWFBBULD-ZMOGYAJESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.99, ALogP 5.68, HBA 8, HBD 1, PSA 60.89, QED 0.27
Compound (SMILES): Cc1cc(C)n(CC(=O)N/N=C/c2ccccn2)n1
InChIKey: QSYOJJCJYBJQGC-OVCLIPMQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.3, ALogP 1.05, HBA 5, HBD 1, PSA 72.17, QED 0.66
Compound (SMILES): COCCNC(=S)N/N=C/c1ccc2c(c1)OCCO2
InChIKey: DZDXWXIQOTUUBV-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.36, ALogP 0.9, HBA 5, HBD 2, PSA 64.11, QED 0.36
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccccc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIKey: MSHXHBTZICZKDB-OLFWJLLRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 471.59, ALogP 5.13, HBA 8, HBD 1, PSA 81.4, QED 0.13
Compound (SMILES): C/C(=N\Nc1ccc(C)c(Cl)c1)c1ccncc1
InChIKey: NFYPLDGIQMKKPV-GZTJUZNOSA-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 259.74, ALogP 3.88, HBA 3, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc[nH]n2)cc1COc1ccc(Cl)cc1Cl
InChIKey: WYQGCAXPUYCWJY-AUEPDCJTSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.27, ALogP 4.07, HBA 5, HBD 2, PSA 88.6, QED 0.45
Compound (SMILES): COc1cc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)ccc1O
InChIKey: PHXRQZLBPGBHRB-CVKSISIWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 511.56, ALogP 2.51, HBA 8, HBD 2, PSA 126.76, QED 0.33
Compound (SMILES): Cc1occc1C(=O)N/N=C/C(Br)=C\c1ccccc1
InChIKey: JLHFRTYOQNRVGP-HFRXNJIXSA-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 333.19, ALogP 3.74, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): CC1(C)CN=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2C1
InChIKey: AYROBRVAGZMEQE-GHXNOFRVSA-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 306.82, ALogP 2.05, HBA 4, HBD 0, PSA 34.36, QED 0.79
Compound (SMILES): CN(C)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: VNUOLMATLPCKQO-PXLXIMEGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.9, ALogP 3.56, HBA 4, HBD 0, PSA 22.08, QED 0.76
Compound (SMILES): CCn1c(C)cs/c1=N/C(=O)c1ccccc1
InChIKey: QGSJABAKNUXEDA-BUHFOSPRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.34, ALogP 2.62, HBA 3, HBD 0, PSA 34.36, QED 0.8
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccc(O)cc2)c(C)n1C1CC1
InChIKey: POYIUIQVPFFNQR-VCHYOVAHSA-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 297.36, ALogP 2.91, HBA 4, HBD 2, PSA 66.62, QED 0.67
Compound (SMILES): C/C(=N/NC(=O)c1cccnc1)C1=C(O)CC(C)(C)CC1=O
InChIKey: KPNNIVSSWCJVLK-ZDLGFXPLSA-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 301.35, ALogP 2.39, HBA 5, HBD 2, PSA 91.65, QED 0.66
Compound (SMILES): COc1ccc(/C(C)=N/Nc2nc3ccccc3nc2C)cc1OC
InChIKey: REGCEEMYKZEAEG-WSDLNYQXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.4, ALogP 3.79, HBA 6, HBD 1, PSA 68.63, QED 0.57
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1
InChIKey: QLCYSVYRXFUBPX-LVZFUZTISA-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 354.45, ALogP 4.48, HBA 5, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): CSCCOC(=O)COc1ccc(/C=N/NC(=O)c2nn(C)cc2Cl)cc1
InChIKey: WJDYGLWOMVHSNN-DJKKODMXSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.88, ALogP 2.12, HBA 8, HBD 1, PSA 94.81, QED 0.29
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl
InChIKey: FDJGDOYWMYXNRB-UBKPWBPPSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 32511 nM (pChEMBL 4.489999771118164)
Descriptors: MW 317.69, ALogP 2.98, HBA 7, HBD 0, PSA 99.35, QED 0.42
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)nn(-c2ccc(C)cc2)c1O
InChIKey: HVAAMDRXQLISAF-JVWAILMASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 490.59, ALogP 5.06, HBA 7, HBD 2, PSA 105.81, QED 0.35
Compound (SMILES): CC(C)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21
InChIKey: JSAJIROAWKWGOB-VLGSPTGOSA-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 280.33, ALogP 3.49, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1ccc2cccc(O)c2n1
InChIKey: KZVMNAFGURGZAA-OEAKJJBVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.4, ALogP 3.79, HBA 4, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2)n(C)c1=O
InChIKey: GSRCZINUQSKFQB-JFLMPSFJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.5, ALogP 2.74, HBA 11, HBD 1, PSA 125.65, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(C2CCCC/C2=N\OCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIKey: ANSRACCRAIQCOC-DYTRJAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.37, ALogP 4.87, HBA 6, HBD 0, PSA 107.87, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccccc4F)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: PHIQZLDUGKZMDE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.57, ALogP 3.53, HBA 6, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): Oc1onc(-c2ccccc2)c1/C=N/c1ccc(Cl)cc1
InChIKey: MEVKXQHNAGYXHB-VCHYOVAHSA-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 298.73, ALogP 4.45, HBA 4, HBD 1, PSA 58.62, QED 0.73
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2cccc3ccccc23)c1O
InChIKey: FPVZBDAIWMKLEV-WSDLNYQXSA-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 408.41, ALogP 3.41, HBA 7, HBD 3, PSA 126.09, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: DXVFWYYDGMODHB-ZVHZXABRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.47, ALogP 2.18, HBA 6, HBD 2, PSA 92.26, QED 0.51
Compound (SMILES): COc1ccccc1NCC(=O)N/N=C/C=C/c1ccccc1
InChIKey: RFTAWJCWDFPEEO-ADCWSOHQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 2.92, HBA 4, HBD 2, PSA 62.72, QED 0.61
Compound (SMILES): Cc1ccc(/C=N/NC(=O)COc2ccc3ccccc3c2)o1
InChIKey: RPBHGVFPWXVBFD-YBFXNURJSA-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 308.34, ALogP 3.27, HBA 4, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): Cc1nc(N/N=C/c2ccc(Br)cc2)cc(N2CCOCC2)n1
InChIKey: FLJGGKMZWAHJCQ-WOJGMQOQSA-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 376.26, ALogP 2.83, HBA 6, HBD 1, PSA 62.64, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1
InChIKey: OUCPBWAQUZOVJP-DHRITJCHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.51, ALogP 2.42, HBA 11, HBD 2, PSA 149.58, QED 0.27
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2)ccc1O
InChIKey: SUYNYZZSBOCBER-MHWRWJLKSA-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 270.29, ALogP 2.16, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): COCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2cccc(Cl)c2C)c(OC)c1
InChIKey: REYXDZZFIZNOAV-LGJNPRDNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 490.94, ALogP 2.28, HBA 7, HBD 3, PSA 127.35, QED 0.19
Compound (SMILES): Cl.FC(F)(F)c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: SINFMYBLMLDYHK-MHVDTSALSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.38, ALogP 3.86, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): NC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: KJQCJIXHMGBMJO-VGOFMYFVSA-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 275.29, ALogP 2.51, HBA 5, HBD 1, PSA 98.59, QED 0.53
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccco2)cc1
InChIKey: TWOCKINRHLWUPA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.53, ALogP 4.46, HBA 7, HBD 1, PSA 93.37, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: ULPOBYGRTKVPCQ-LFVJCYFKSA-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 452.54, ALogP 4.24, HBA 6, HBD 1, PSA 104.91, QED 0.3
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1OC
InChIKey: POYNCSQNUWSRHU-AWQFTUOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.45, ALogP 1.74, HBA 12, HBD 2, PSA 155.57, QED 0.32
Compound (SMILES): FC(F)(F)c1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: COPXCQXDBIJBRS-KEBDBYFISA-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 354.4, ALogP 4.52, HBA 5, HBD 1, PSA 43.07, QED 0.65
Compound (SMILES): CC/C(=N/Nc1ccc(Cl)cc1)c1cnnc(SC)n1
InChIKey: PXWSEQOYCPOXDK-WQRHYEAKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.81, ALogP 3.47, HBA 6, HBD 1, PSA 63.06, QED 0.52
Compound (SMILES): O=C(CN1CCCCCC1)N/N=C/c1ccc2ccccc2c1
InChIKey: BCEUJAXXCVCCKX-XSFVSMFZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.41, ALogP 3.17, HBA 3, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): Br.COc1ccc(/N=C/C=C2\C=C(c3ccccc3)OC(C)(C)O2)cc1
InChIKey: OZMZYULOGKLHNU-MXXHVNNYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.4, ALogP 5.11, HBA 4, HBD 0, PSA 40.05, QED 0.73
Compound (SMILES): CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: BTGYUFXPJQQNFK-LHNJWXTRSA-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 589.74, ALogP 4.82, HBA 7, HBD 2, PSA 126.17, QED 0.24
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(C)s3)CC2)cc1
InChIKey: DZKIWPFVEPUDEA-CPNJWEJPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.47, ALogP 3.52, HBA 4, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CC1=CCC(C(=O)N/N=C/c2cccs2)C(c2ccc(F)cc2)C1
InChIKey: ZQGQHRAYNLRGET-CIAFOILYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.44, ALogP 4.48, HBA 3, HBD 1, PSA 41.46, QED 0.5
Compound (SMILES): Cc1ccccc1C(=O)N/N=C/c1ccccn1
InChIKey: ZDZRPVSRIOPDPC-MHWRWJLKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.28, ALogP 2.15, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccco1
InChIKey: MWSWWEJOYHZNOA-CPNJWEJPSA-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 326.4, ALogP 1.55, HBA 5, HBD 1, PSA 61.08, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2ccccn2)cc1
InChIKey: KMSXXCSIRRCEPC-LPYMAVHISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 1.81, HBA 5, HBD 2, PSA 86.69, QED 0.56
Compound (SMILES): Cc1oc(/N=C/c2ccccc2)c(C#N)c1C
InChIKey: CBCPVLGHKBPZSK-CXUHLZMHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.26, ALogP 3.52, HBA 3, HBD 0, PSA 49.29, QED 0.73
Compound (SMILES): COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc(OC)c1OC
InChIKey: SNZVVGUQFPVOMK-VXLYETTFSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.43, ALogP 2.73, HBA 6, HBD 3, PSA 101.41, QED 0.38
Compound (SMILES): Cc1nnc(N/N=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1N.Cl
InChIKey: ZHOWYGHZCHBCEC-CSFJJMQLSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 391.26, ALogP 3.63, HBA 7, HBD 2, PSA 90.35, QED 0.38
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CC2CCN(C(=S)Nc3cccc(Cl)c3)CC2)=C(O)C1
InChIKey: DDXZXTUXNRVPNE-ZVHZXABRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.01, ALogP 5.02, HBA 4, HBD 2, PSA 64.93, QED 0.52
Compound (SMILES): COc1cccc2cc(/C(C)=N/Nc3nc(-c4cc(C)ccc4C)cs3)c(=O)oc12
InChIKey: MEQGXJPJYRWPMQ-MFKUBSTISA-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 419.51, ALogP 5.38, HBA 7, HBD 1, PSA 76.72, QED 0.27
Compound (SMILES): CC(=Nc1cc(C)cc(C)c1)N(C)CCNS(=O)(=O)c1ccc(Cl)cc1.I
InChIKey: ZETQDTIBMRISIU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 393.94, ALogP 3.92, HBA 3, HBD 1, PSA 61.77, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)c1ccccn1)c1ccc(C(=O)O)s1
InChIKey: DUBTUZGQVWLKCM-OVCLIPMQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.32, ALogP 2, HBA 5, HBD 2, PSA 91.65, QED 0.66
Compound (SMILES): CC(=C/c1ccccc1)/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1
InChIKey: DEARTAGYOFLSII-DANLKGTMSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.52, ALogP 2.28, HBA 10, HBD 2, PSA 140.35, QED 0.41
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccccc1
InChIKey: MUFLFHJOVXSNBI-LDADJPATSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.3, ALogP 4.3, HBA 2, HBD 1, PSA 32.59, QED 0.67
Compound (SMILES): CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1
InChIKey: CLQYYXUSAQGRMT-YBFXNURJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.31, ALogP 3.41, HBA 6, HBD 0, PSA 77.58, QED 0.54
Compound (SMILES): CC(C)CNC(=O)C(=O)N/N=C/c1cccs1
InChIKey: VLGZQXIQYNOEDW-NTUHNPAUSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 253.33, ALogP 0.97, HBA 4, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): C(=N/Nc1nn2cnnc2c2ccccc12)\c1ccco1
InChIKey: IYKCZYPIGKLPSM-OVCLIPMQSA-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 278.28, ALogP 2.32, HBA 7, HBD 1, PSA 80.61, QED 0.46
Compound (SMILES): COc1ccc(/C=N/NC(=O)/C(=C/c2ccccc2)CCO)cc1
InChIKey: UPQLKJXDINBOCT-DVAGZOOOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 324.38, ALogP 2.61, HBA 4, HBD 2, PSA 70.92, QED 0.47
Compound (SMILES): Cc1ccc(Oc2ccccc2/C=N/O)cc1
InChIKey: NSDKIRMVHAJUHF-XNTDXEJSSA-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 227.26, ALogP 3.6, HBA 3, HBD 1, PSA 41.82, QED 0.49
Compound (SMILES): Cc1nnc(N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)n1N.Cl
InChIKey: FKNRSCQQAQKSCH-LIUCOPNQSA-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 326.32, ALogP 1.7, HBA 8, HBD 3, PSA 131.56, QED 0.37
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1
InChIKey: DBVZYXUZSQVZQA-WOJGMQOQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.33, ALogP 3.36, HBA 5, HBD 1, PSA 59.64, QED 0.46
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)N5CCC(C(N)=O)CC5)cc4)c(=S)[nH]c3c2c1
InChIKey: NUXCULRKQQHALQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.57, ALogP 2.93, HBA 6, HBD 3, PSA 126.21, QED 0.37
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(N2CCOCC2)s1
InChIKey: DFOLIZKNAOSKGK-VGOFMYFVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.33, ALogP 1.06, HBA 7, HBD 0, PSA 55.54, QED 0.78
Compound (SMILES): Cn1cccc1/C=N/n1c(S)nnc1-c1ccco1
InChIKey: OAYJZOZNUBOJJR-MDWZMJQESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.32, ALogP 2.05, HBA 7, HBD 1, PSA 61.14, QED 0.59
Compound (SMILES): CO/C(O)=C\C1=Nc2nnc(C)n2C1=O
InChIKey: UQQQJWXRTOIWPI-UTCJRWHESA-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 208.18, ALogP 0.36, HBA 7, HBD 1, PSA 89.6, QED 0.71
Compound (SMILES): O=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: HIYKXPSWUCKZAM-SRZZPIQSSA-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 381.36, ALogP 1.89, HBA 6, HBD 1, PSA 71.75, QED 0.63
Compound (SMILES): COc1ccc(OC)c(/C=N/N(C)c2ccccc2)c1
InChIKey: ODISPFXEQXIPLE-SFQUDFHCSA-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 270.33, ALogP 3.17, HBA 4, HBD 0, PSA 34.06, QED 0.62
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2c[nH]c3ccccc23)[nH]n1
InChIKey: XZKOWGCJXZGGCW-CAOOACKPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.39, ALogP 2.63, HBA 6, HBD 3, PSA 87.54, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1cccs1)c1ccc2ccccc2c1
InChIKey: DJYKJOQULWTKMR-LDADJPATSA-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 294.38, ALogP 4.06, HBA 3, HBD 1, PSA 41.46, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: MEBPKEVWVBDVKT-KGENOOAVSA-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 357.84, ALogP 3.33, HBA 4, HBD 1, PSA 53.93, QED 0.67
Compound (SMILES): C/C(=N\OCC(=O)Nc1ccccc1C(=O)O)c1cccs1
InChIKey: JALSLBYAWNKONG-LICLKQGHSA-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 318.35, ALogP 2.83, HBA 5, HBD 2, PSA 87.99, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccccc1)NC1CCCCC1
InChIKey: PNUMAZUVVCOATG-RVDMUPIBSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 245.33, ALogP 2.65, HBA 2, HBD 2, PSA 53.49, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)C2CC2c2ccccc2)cc1
InChIKey: OYZZCWPTOMESCN-DEDYPNTBSA-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 307.4, ALogP 3.01, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2ccccc2)n(C)c1=O
InChIKey: JVMQNYSUHPKVRV-WSDLNYQXSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 389.42, ALogP 1.32, HBA 9, HBD 1, PSA 99.1, QED 0.41
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(S(C)(=O)=O)cc1
InChIKey: IOAFIYGXAVMRQS-FOWTUZBSSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.43, ALogP 1.55, HBA 7, HBD 1, PSA 116.46, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2ccccn2)c1
InChIKey: FIUCFXKLPDWUQS-OEAKJJBVSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.4, ALogP 3.41, HBA 4, HBD 2, PSA 83.45, QED 0.54
Compound (SMILES): CCC/C=N/NC(=O)c1ccccc1O
InChIKey: ODIIHAZSCZIKRW-XYOKQWHBSA-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 206.25, ALogP 1.91, HBA 3, HBD 2, PSA 61.69, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)o1
InChIKey: SGYXFNPXFYTOBA-RQZCQDPDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.29, ALogP 2.83, HBA 3, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc(F)cc1
InChIKey: NFGUWEKKKKXKOM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.85, ALogP 4.02, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccc(Cl)cc1Cl
InChIKey: DBSYGLWXNBYGDV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.21, ALogP 4.02, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): C/C(=N\N=C(/N)SC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccs1
InChIKey: DWFVUIWEJUAGOA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 451.37, ALogP 3.61, HBA 6, HBD 1, PSA 88.12, QED 0.33
Compound (SMILES): COc1ccc(C(=O)N/N=C\c2coc3ccc(Cl)cc3c2=O)cc1
InChIKey: GGKKFBQWCWHOLG-UKWGHVSLSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 356.77, ALogP 3.22, HBA 5, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(CC)CC1
InChIKey: BGBYVELLXCYFBF-HMMYKYKNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.28, ALogP 2.92, HBA 5, HBD 1, PSA 57.17, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccccc1O
InChIKey: CRWNZUBUBIULHB-BQYQJAHWSA-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 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)CCC1C(=O)NN=C1C
InChIKey: VUPTWJALUJWCMF-FJIBGIISSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 57240 nM (pChEMBL 4.239999771118164)
Descriptors: MW 328.37, ALogP 1.71, HBA 5, HBD 2, PSA 92.15, QED 0.59