lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)o1
InChIKey: CJRHVDHTAHKRBB-DEDYPNTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.35, ALogP 4.02, HBA 3, HBD 1, PSA 54.6, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N/N=C\c2coc3ccccc3c2=O)cc1
InChIKey: TUJGWNVEVZOMRG-GRSHGNNSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.32, ALogP 2.57, HBA 5, HBD 1, PSA 80.9, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)o1
InChIKey: AMFHUDPQIPHXIT-SRZZPIQSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.24, ALogP 5.01, HBA 7, HBD 1, PSA 106.45, QED 0.27
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(CC)CC)cc1
InChIKey: XTBGIYUJVPYAFL-HPNDGRJYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.59, ALogP 4.94, HBA 7, HBD 1, PSA 88.43, QED 0.33
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: JDRVUPYLRWQRFM-NDZAJKAJSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 563.08, ALogP 5, HBA 7, HBD 2, PSA 108.69, QED 0.23
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)ccc1Cl
InChIKey: HPANKOAMAZQKDA-SRZZPIQSSA-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 399.86, ALogP 4.62, HBA 4, HBD 3, PSA 86.86, QED 0.33
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccccn3)c2)cc1
InChIKey: LFAAJCXDLGLCHE-HYARGMPZSA-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 410.46, ALogP 2.65, HBA 6, HBD 2, PSA 109.75, QED 0.46
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)C2COc3ccccc3O2)o1
InChIKey: UUEOYLHPWXEMAE-RQZCQDPDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.33, ALogP 1.64, HBA 6, HBD 1, PSA 76.3, QED 0.69
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\NC1=NC(=O)CC(C(=O)Nc2ccccc2)S1
InChIKey: YKTGNORZOCKCFV-AFUMVMLFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.51, ALogP 3.34, HBA 7, HBD 2, PSA 101.38, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)c(C)c1
InChIKey: PGKOVLOMPGMFOB-YDZHTSKRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): C/C(=N/NC(=O)CSc1nc2ccccc2n1C)c1ccncc1
InChIKey: PDQJJDIHLHCJEC-NDENLUEZSA-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 339.42, ALogP 2.6, HBA 6, HBD 1, PSA 72.17, QED 0.44
Compound (SMILES): C/C(CC(=O)Nc1cccc(F)c1)=N\NC(=O)c1ccncc1
InChIKey: MLYVOPYISWIQSW-RGVLZGJSSA-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 314.32, ALogP 2.36, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cn(Cc2ccccc2)c2ccccc12
InChIKey: KPURNVUPLBEYBB-WKIKZPBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.48, ALogP 3.98, HBA 6, HBD 2, PSA 76.88, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccccc1Cl)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: QQJRZEUHHGKBIK-WPWMEQJKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.98, ALogP 5.37, HBA 4, HBD 2, PSA 70.56, QED 0.36
Compound (SMILES): COC(=O)c1cc(=O)n(CCc2ccccc2)/c(=N/c2ccc(F)cc2)s1
InChIKey: SUBYJRFVBVZLRM-XDOYNYLZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.43, ALogP 3.31, HBA 6, HBD 0, PSA 60.66, QED 0.63
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1
InChIKey: BPUGMVDOYKLDRW-BIZUNTBRSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 586.07, ALogP 5.77, HBA 7, HBD 2, PSA 114.68, QED 0.17
Compound (SMILES): C/C(=N\c1ccccc1)c1sc2ccccc2c1O
InChIKey: OWBIXPDECLROKM-GZTJUZNOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.35, ALogP 4.75, HBA 3, HBD 1, PSA 32.59, QED 0.67
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)N/N=C/C(C)=C\c2ccccc2)nnn1-c1nonc1N
InChIKey: NRDCILSNYFGEBU-DNSIDTQISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.54, ALogP 2.67, HBA 10, HBD 2, PSA 140.35, QED 0.33
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccco1
InChIKey: DKBWQHKXQFZEAM-RQZCQDPDSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 301.3, ALogP 0.92, HBA 5, HBD 2, PSA 92.93, QED 0.59
Compound (SMILES): CCCOc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c(O)c1
InChIKey: HMGMKGBHYZAOTA-CIAFOILYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.41, ALogP 2.25, HBA 8, HBD 2, PSA 92.1, QED 0.58
Compound (SMILES): Cc1cccc(/C=N/NC(=O)Cn2nccc2C)n1
InChIKey: MKBMZBCDYFKJGN-RIYZIHGNSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.3, ALogP 1.05, HBA 5, HBD 1, PSA 72.17, QED 0.66
Compound (SMILES): COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1O
InChIKey: KFEMFCMBGOWSRW-CPNJWEJPSA-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  4140 nM (pChEMBL 5.382999897003174)
Descriptors: MW 312.37, ALogP 2.99, HBA 5, HBD 1, PSA 54.29, QED 0.88
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1)Sc1cccc2cccnc12
InChIKey: WELSMVLUXXTQGR-DYTRJAOYSA-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 321.41, ALogP 4.34, HBA 5, HBD 1, PSA 54.35, QED 0.34
Compound (SMILES): CCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: UTNRNTSOUAOTMB-XAYXJRQQSA-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 455.47, ALogP 3.1, HBA 8, HBD 0, PSA 110.98, QED 0.44
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2)c1
InChIKey: UGASWLQZHCWGCA-LDADJPATSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.44, ALogP 2.68, HBA 4, HBD 1, PSA 61.77, QED 0.68
Compound (SMILES): OC(C/N=c1\sc2ccccc2n1CC(O)COc1ccccc1)COc1ccccc1
InChIKey: OAHORWXWNJJTCJ-QPLCGJKRSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 450.56, ALogP 3.48, HBA 7, HBD 2, PSA 76.21, QED 0.39
Compound (SMILES): C/C(=N\CCN1CCOCC1)C1=C(O)c2ccccc2C1=O
InChIKey: YHDCGPHBRPGGMT-LDADJPATSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.36, ALogP 1.95, HBA 5, HBD 1, PSA 62.13, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(-c2ccc(Cl)s2)n[nH]1
InChIKey: SBWQMAIWRGSYOS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.76, ALogP 3.15, HBA 5, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cn(-c3cccc(C)n3)cn2)ccc1O
InChIKey: JMASKBYZKHSYNU-AWQFTUOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.37, ALogP 2.05, HBA 7, HBD 2, PSA 101.63, QED 0.54
Compound (SMILES): CN(C)c1ccc(/N=c2/sc3ccccc3n2C)cc1
InChIKey: CFYDYDSEOZWOKG-WUKNDPDISA-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 283.4, ALogP 3.54, HBA 4, HBD 0, PSA 20.53, QED 0.7
Compound (SMILES): Fc1cccc(/C=N/Nc2ccc(Cl)nn2)c1
InChIKey: HQGCMCIPRGYTET-VGOFMYFVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 250.66, ALogP 2.72, HBA 4, HBD 1, PSA 50.17, QED 0.67
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(F)cc2)c1
InChIKey: ITBCGXKWPUNQKR-LICLKQGHSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.36, ALogP 2.75, HBA 3, HBD 1, PSA 58.53, QED 0.7
Compound (SMILES): CCOC(=O)N/N=C\C=C\c1ccco1
InChIKey: LNYYGAZOBABHIB-PGACXJNKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 208.22, ALogP 2.02, HBA 4, HBD 1, PSA 63.83, QED 0.61
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1Cl
InChIKey: VINNEDPDUAJQSC-NTUHNPAUSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 323.7, ALogP 1.04, HBA 8, HBD 1, PSA 128.2, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1Br
InChIKey: KIMCEDHUGFCYEE-VGOFMYFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1ccc(N2C(=O)CS/C2=N\C(=S)Nc2ccccc2)cc1
InChIKey: GHCVYILDDNHSNH-ZPHPHTNESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.46, ALogP 3.83, HBA 3, HBD 1, PSA 44.7, QED 0.84
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(-c3ccccc3Cl)o2)[nH]n1
InChIKey: HGDVHJGETZQTHS-GIJQJNRQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.76, ALogP 3.4, HBA 4, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): Cc1ccccc1/N=C/c1cc2c(cc1O)OC(N)=C(C#N)C2c1ccccc1
InChIKey: TVDWYOQSWMULRX-MZJWZYIUSA-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 381.44, ALogP 4.67, HBA 5, HBD 2, PSA 91.63, QED 0.65
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: UGRIMCNUPOCOQM-BUVRLJJBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.51, ALogP 3.67, HBA 6, HBD 1, PSA 94.06, QED 0.33
Compound (SMILES): COC(=O)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: MEGLZOBTLLWMPI-XYOKQWHBSA-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 251.24, ALogP 1.98, HBA 5, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)C(/C=N\O)/C=C/c1ccccc1
InChIKey: RSFXRQKFVUEUFL-VBEVGYOXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.37, ALogP 3, HBA 4, HBD 1, PSA 66.73, QED 0.52
Compound (SMILES): Cc1cs/c(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccco1
InChIKey: JPVZUGDUFVAUOB-VXPUYCOJSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.53, ALogP 2.75, HBA 7, HBD 0, PSA 77.04, QED 0.64
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(C)cc2C)cs1)c1cc2ccccc2oc1=O
InChIKey: ZGEGWWROZRMOKM-BUVRLJJBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.48, ALogP 5.37, HBA 6, HBD 1, PSA 67.49, QED 0.29
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CN2CCCc3ccccc32)cc1
InChIKey: UPGNJIWGWDXQBC-XQNSMLJCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.49, ALogP 3.44, HBA 4, HBD 1, PSA 47.94, QED 0.6
Compound (SMILES): CCc1cc(/C(Cc2ccccn2)=N\Nc2ccccc2)c(O)cc1O
InChIKey: NZNJDADVEFGWPH-CLCOLTQESA-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 347.42, ALogP 4.11, HBA 5, HBD 3, PSA 77.74, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: FTCXQKGKVBUCMC-BUHFOSPRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.51, ALogP 4.3, HBA 7, HBD 2, PSA 110.53, QED 0.38
Compound (SMILES): CCCC/N=C/c1sc2ccc(OCC)cc2c1O
InChIKey: ROUILBWUZWMBAE-MHWRWJLKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.39, ALogP 4.22, HBA 4, HBD 1, PSA 41.82, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)o2)cc1OC
InChIKey: JTWREOGTSQWISL-XDHOZWIPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.38, ALogP 1.9, HBA 7, HBD 1, PSA 85.53, QED 0.63
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)N/N=C\c3ccc(O)c(OC)c3)o2)cc1C
InChIKey: FIZWIBQQJLGGRU-CFRMEGHHSA-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 470.55, ALogP 3.52, HBA 9, HBD 2, PSA 119.07, QED 0.25
Compound (SMILES): COc1ccccc1/C=N\NC(=O)c1c(C)nc2ccc(Cl)cn12
InChIKey: RIKARFIMGHKBOR-OCKHKDLRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.79, ALogP 3.07, HBA 5, HBD 1, PSA 67.99, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: MVYAHXRJPDKDMQ-QGOAFFKASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.41, ALogP 3.37, HBA 5, HBD 1, PSA 84.6, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1O
InChIKey: VEVVVECBGNJWDH-YBFXNURJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.53, ALogP 1.98, HBA 7, HBD 3, PSA 112.49, QED 0.34
Compound (SMILES): COc1cc(/C(C)=N/NC(=S)NC(C)C)cc(OC)c1OC
InChIKey: GBMPGUYPAGBEAV-LICLKQGHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.43, ALogP 2.31, HBA 5, HBD 2, PSA 64.11, QED 0.48
Compound (SMILES): O=C(CN1CCCCCCC1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: RULSHZZKCOFTTF-XNTDXEJSSA-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 1.9, HBA 6, HBD 1, PSA 100.98, QED 0.51
Compound (SMILES): Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: MBANIHBUPRBSDA-YSURURNPSA-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 422.79, ALogP 5, HBA 5, HBD 2, PSA 79.51, QED 0.45
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccc(NC(C)=O)cc1
InChIKey: JCPCWIWLFIQCNI-RIYZIHGNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 289.36, ALogP 1.97, HBA 6, HBD 2, PSA 72.17, QED 0.67
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: KDVULXDLSRONME-LZYBPNLTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.36, ALogP 1.84, HBA 9, HBD 2, PSA 174.27, QED 0.39
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2O)c2ccccc2n1
InChIKey: SEPMVHIOIBJXRJ-WOJGMQOQSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 277.33, ALogP 3.69, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1
InChIKey: SWKMLAVOUUFJOP-LVWGJNHUSA-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 418.41, ALogP 3.9, HBA 6, HBD 2, PSA 114.27, QED 0.49
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/C=C/c1ccccc1
InChIKey: RARNRBLSPYYIFW-VZGYRVSQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.38, ALogP 3.18, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: CLJNOVYGQFYBJS-UFFVCSGVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.36, ALogP 3, HBA 6, HBD 0, PSA 106.02, QED 0.27
Compound (SMILES): Cc1ccc(/C=N/N=C/c2ccc(C)s2)s1
InChIKey: QXERRTVWENUEGZ-FNCQTZNRSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 248.38, ALogP 3.88, HBA 4, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): CCOC(=O)C(/C=N/Nc1cccc(Cl)c1)=C(\O)OCC
InChIKey: VFMBLCFCXAMEJE-CVDMTFFYSA-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 312.75, ALogP 3.11, HBA 6, HBD 2, PSA 80.15, QED 0.27
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3ccccc3)n2n1
InChIKey: MFQZVJWSSIIUBM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.31, ALogP 2.01, HBA 5, HBD 0, PSA 58.68, QED 0.54
Compound (SMILES): CCO/N=C(/C)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: JELBDDXUKFNALO-KQWNVCNZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.43, ALogP 4.28, HBA 5, HBD 1, PSA 63.82, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZTUAAIMNWKKUQR-LQKURTRISA-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 477.95, ALogP 5.31, HBA 5, HBD 2, PSA 96.86, QED 0.22
Compound (SMILES): COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OC)c1O
InChIKey: HSZKTDQSQSWPCV-IFRROFPPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.29, ALogP 3.27, HBA 6, HBD 2, PSA 75.97, QED 0.64
Compound (SMILES): COc1cc(/C=N/c2oc(-c3ccccc3)cc2C#N)ccc1O
InChIKey: SPMGIQQWRRFVNY-CIAFOILYSA-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 318.33, ALogP 4.28, HBA 5, HBD 1, PSA 78.75, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c(C)o1
InChIKey: TYZRTJXBECCNSV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.4, ALogP 4.24, HBA 4, HBD 1, PSA 63.83, QED 0.54
Compound (SMILES): O/N=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIKey: SZVLOIZHANQTKJ-CXUHLZMHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.16, ALogP 3.84, HBA 3, HBD 1, PSA 41.82, QED 0.53
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: SCOTVJNEFSXBSH-CAOOACKPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.3, ALogP 1.7, HBA 7, HBD 3, PSA 107.94, QED 0.49
Compound (SMILES): Cn1c(/N=C/c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIKey: JMGAVSQEPJAUSS-MHWRWJLKSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 280.29, ALogP 3.23, HBA 5, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(/N=C\C(Br)=C\c2ccccc2)CC1
InChIKey: RKHCTWJGYKCZRD-BDUZCWTISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.32, ALogP 4.24, HBA 4, HBD 0, PSA 28.07, QED 0.7
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/C=C/c1ccco1
InChIKey: GFBXSWZKKQOHQG-QGUONYHJSA-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 286.32, ALogP 2.97, HBA 7, HBD 1, PSA 69.35, QED 0.59
Compound (SMILES): COC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2
InChIKey: HDKJWBGZQNXYJJ-XZDBPOMRSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.24, ALogP 1.77, HBA 5, HBD 1, PSA 69.15, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nc(/N=C/N(C)C)n[nH]2)cc1C
InChIKey: SZZVTJNKEUGJEU-RIYZIHGNSA-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 258.33, ALogP 2.39, HBA 4, HBD 2, PSA 69.2, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CN3CCCc4ccccc43)c2)cc1
InChIKey: QYSSPFSIRPVNQD-WPWMEQJKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.42, HBA 5, HBD 1, PSA 63.16, QED 0.45
Compound (SMILES): Cn1cnc2c(N/N=C/c3cccs3)ncnc21
InChIKey: HPVRSYLZFAAKMP-PJQLUOCWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.31, ALogP 1.87, HBA 7, HBD 1, PSA 67.99, QED 0.57
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccccc1)c1cc(Cl)cc(Cl)c1O
InChIKey: QRANOIXFXZWWLB-RQZCQDPDSA-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 359.23, ALogP 3.4, HBA 4, HBD 2, PSA 78.76, QED 0.65
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1nccs1
InChIKey: RRAFJUHCKWCFLN-LHHJGKSTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.14, ALogP 3.91, HBA 4, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): CCC/N=C(\C)C1=C(O)c2ccccc2C1=O
InChIKey: IWNFOEHYOKZPJV-OQLLNIDSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.28, ALogP 3.02, HBA 3, HBD 1, PSA 49.66, QED 0.81
Compound (SMILES): COc1cccc2cc(C(N)=O)/c(=N\NC(=O)c3ccccc3)oc12
InChIKey: BMPLXMJJGBBLCK-DYTRJAOYSA-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 337.34, ALogP 1.79, HBA 5, HBD 2, PSA 106.92, QED 0.71
Compound (SMILES): CO/N=C/c1ccc(Sc2ccccc2N)c([N+](=O)[O-])c1
InChIKey: CONHBNHIYPPSDW-CXUHLZMHSA-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 303.34, ALogP 3.31, HBA 6, HBD 1, PSA 90.75, QED 0.4
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/Nc1[nH]cnc2c3ccccc3nc1-2
InChIKey: NHSBCUAJUZAWGA-AUEPDCJTSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 3.53, HBA 7, HBD 2, PSA 93.65, QED 0.39
Compound (SMILES): COc1ccccc1/C=C\C=N\NC(=O)CCn1nnc2ccccc21
InChIKey: HICHQUGAMVZNPL-GDQVSMCDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.39, ALogP 2.65, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1CNc1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIKey: BBWQDSWOLYIUBL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.2, ALogP 4.93, HBA 5, HBD 1, PSA 85.38, QED 0.39
Compound (SMILES): CC1C/C(=N\NC(=S)NC(C)C)CC(C)(C)C1
InChIKey: KCHQMTSFMVBVGD-RVDMUPIBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.43, ALogP 3.06, HBA 2, HBD 2, PSA 36.42, QED 0.59
Compound (SMILES): Cc1sc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c(C#N)c1C
InChIKey: AQVHLVIDHRPCCN-IFRROFPPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.41, ALogP 3.12, HBA 7, HBD 0, PSA 71.79, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccc(NC3=C(C#N)C(=O)CC(C)(C)C3)cc2)=C(O)C1
InChIKey: CIWAUCTWIGVYPN-VULFUBBASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.5, ALogP 5.17, HBA 6, HBD 2, PSA 102.55, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cccc3cccnc23)cc1
InChIKey: UBFQNXKUFVAOGC-UDWIEESQSA-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 305.34, ALogP 3.01, HBA 4, HBD 1, PSA 63.58, QED 0.6