lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(NC(=O)N2CCCC2c2ccccn2)ccc1=O
InChIKey: NUSLVBMEMSLNHH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2817.27 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.35, ALogP 2.15, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): CC(C)C1CCCN1C(=O)Nc1ccc(=O)n(C)c1
InChIKey: CQMLCJKPIITMLS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2748.96 nM (pChEMBL 5.559999942779541)
Descriptors: MW 263.34, ALogP 2.04, HBA 3, HBD 1, PSA 54.34, QED 0.89
Compound (SMILES): Cn1cc(NC(=O)N2CCCC2c2ccccn2)ccc1=O
InChIKey: NUSLVBMEMSLNHH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1508.69 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.35, ALogP 2.15, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCC(=O)Nc1ccccc1C
InChIKey: DJSXDQTZZPBYRN-LSHDLFTRSA-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 449.31, ALogP 3.18, HBA 5, HBD 3, PSA 115.04, QED 0.42
Compound (SMILES): Oc1ccccc1/C=N/Nc1cccc2cccnc12
InChIKey: BWRBMJPTFNQZAH-WOJGMQOQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.3, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: QBELRFYGXAOFEE-OGLMXYFKSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 447.51, ALogP 3.32, HBA 6, HBD 1, PSA 70.06, QED 0.44
Compound (SMILES): COc1cc(/C=N\NC(=O)CNC(=O)C2COc3ccccc3O2)ccc1O
InChIKey: FQRQDJQYGXTXMK-NKVSQWTQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.38, ALogP 0.81, HBA 7, HBD 3, PSA 118.48, QED 0.5
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1
InChIKey: KGUUPKMAYNZCLS-ZBJSNUHESA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.5, ALogP 4.76, HBA 5, HBD 1, PSA 62.13, QED 0.76
Compound (SMILES): COc1cc(/C=N/N=C(N)N)ccc1OCc1ccccc1Cl
InChIKey: XYSDIGROKUHACN-AWQFTUOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.79, ALogP 2.53, HBA 4, HBD 2, PSA 95.22, QED 0.48
Compound (SMILES): CC(=O)/C(=N/Nc1cccc(C)c1)N1CCOCC1.Cl
InChIKey: MWLGOFRUOHCLRR-ULQCMBKMSA-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 261.32, ALogP 1.64, HBA 4, HBD 1, PSA 53.93, QED 0.51
Compound (SMILES): O=C1c2ccccc2NC(c2ccco2)N1/N=C/c1ccco1
InChIKey: DHYOXIWFGKAZBE-WOJGMQOQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.31, ALogP 3.47, HBA 5, HBD 1, PSA 70.98, QED 0.75
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CC1S/C(=N\c2cccc(C)c2C)N(/N=C(\C)c2ccc(C)cc2)C1=O
InChIKey: VXSHRYKMKSXTFJ-AXTCSGPZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 559.65, ALogP 5.91, HBA 8, HBD 1, PSA 126.5, QED 0.21
Compound (SMILES): C/C(=N/NC(=O)CCC(=O)Nc1cccc(Cl)c1)c1ccc(C)cc1
InChIKey: UMAUXZKEVNHXJA-HMAPJEAMSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.84, ALogP 3.91, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccccn1
InChIKey: UFZAMKZXLBAXPF-MHWRWJLKSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.39, ALogP 2.89, HBA 6, HBD 1, PSA 55.96, QED 0.7
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1
InChIKey: XVQFTOKHPOMWKE-GESPGMLMSA-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 518.75, ALogP 5.78, HBA 5, HBD 2, PSA 71.31, QED 0.31
Compound (SMILES): O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIKey: CNJRFIOJCZHPDP-BKUYFWCQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 387.82, ALogP 4.43, HBA 6, HBD 0, PSA 85.04, QED 0.33
Compound (SMILES): COc1ccc(/N=C2\SCC(c3ccccc3)=NN2C)cc1
InChIKey: XWGIUMRRHYNYGI-ZCXUNETKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.41, ALogP 3.77, HBA 4, HBD 0, PSA 37.19, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(C)cc2)cc1
InChIKey: MRISKYWQIZRDFU-AFUMVMLFSA-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 459.51, ALogP 2.82, HBA 10, HBD 2, PSA 140.35, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1C
InChIKey: MEIHUKBZFOHVLG-DHRITJCHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.5, ALogP 4.09, HBA 8, HBD 1, PSA 116.37, QED 0.42
Compound (SMILES): COc1cc(/C=N/NC(=O)CC2(C)OCCO2)cc(Br)c1O
InChIKey: MSWIIHQDWVEILY-LZYBPNLTSA-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 373.2, ALogP 1.77, HBA 6, HBD 2, PSA 89.38, QED 0.61
Compound (SMILES): O=C(Cc1cccs1)N/N=C/C=C/c1ccccc1
InChIKey: KEXUVSNMNGSJOK-PVZXKMMOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.36, ALogP 3.11, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): C/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccc[nH]1
InChIKey: ODAWGKHQYLMFEO-GSICKLFPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.27, ALogP 3.72, HBA 4, HBD 1, PSA 45.44, QED 0.69
Compound (SMILES): CCOC(=O)NC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)C(C)=O
InChIKey: BLLMAMUKQKYCAY-RGVLZGJSSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 345.28, ALogP 2.34, HBA 6, HBD 2, PSA 96.86, QED 0.48
Compound (SMILES): N#CCO/N=C(\c1ccccc1)c1ccncc1
InChIKey: LDVAQBDXXLZTQM-SAPNQHFASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.26, ALogP 2.37, HBA 4, HBD 0, PSA 58.27, QED 0.47
Compound (SMILES): Cc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1
InChIKey: UZAROBWQIHIHEK-LFVJCYFKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.53, ALogP 4.78, HBA 4, HBD 0, PSA 18.84, QED 0.62
Compound (SMILES): COc1cc(/C=N\NC(=O)C2CC3C=CC2C3)ccc1O
InChIKey: VZZDYLCOMMGWIN-MFOYZWKCSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  23430 nM (pChEMBL 4.630000114440918)
Descriptors: MW 286.33, ALogP 2.06, HBA 4, HBD 2, PSA 70.92, QED 0.51
Compound (SMILES): CN1CCC/C1=N\c1c2c(nc3ccccc13)N(C)CC2
InChIKey: CLRWDAFIJFOWEJ-XDJHFCHBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.38, ALogP 2.98, HBA 3, HBD 0, PSA 31.73, QED 0.8
Compound (SMILES): Cc1oc(/C=N/NS(=O)(=O)c2ccccc2)cc1Br
InChIKey: CZTDTGOBEBLURF-RIYZIHGNSA-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 343.2, ALogP 2.66, HBA 4, HBD 1, PSA 71.67, QED 0.69
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1
InChIKey: LGMRPGAUWZSFIE-MFKUBSTISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.58, ALogP 3.66, HBA 6, HBD 2, PSA 84.42, QED 0.23
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)o1
InChIKey: WWOMTDVKVSASDH-LZYBPNLTSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.42, ALogP 3.44, HBA 6, HBD 1, PSA 67.49, QED 0.44
Compound (SMILES): C/C(=N\O)C(C)Oc1ccc(Cl)cc1
InChIKey: SIGNYVMVYQBEHE-KPKJPENVSA-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 213.66, ALogP 2.96, HBA 3, HBD 1, PSA 41.82, QED 0.48
Compound (SMILES): Brc1ccc(/N=C/C=C/C=C/Nc2ccc(Br)cc2)cc1.Cl
InChIKey: MCDSOHZOMAADNA-UXHCFQRASA-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 406.12, ALogP 6.1, HBA 2, HBD 1, PSA 24.39, QED 0.47
Compound (SMILES): O=C(N/N=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1ccc(Cl)cc1
InChIKey: CWIZBYMOZURGFA-NHDPSOOVSA-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 399.79, ALogP 4.18, HBA 6, HBD 1, PSA 106.97, QED 0.36
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc3ccccc3c2)c(O)c1
InChIKey: DPTJJWNFQHUYCX-WOJGMQOQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.31, ALogP 3.7, HBA 4, HBD 3, PSA 64.85, QED 0.51
Compound (SMILES): CCOC(=O)C1/C(=N\O)CC(C)(O)C(C(=O)OCC)C1c1ccc(N(C)C)cc1
InChIKey: DGWIJMWFTDFEFR-JCMHNJIXSA-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 406.48, ALogP 2.18, HBA 8, HBD 2, PSA 108.66, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc[nH]2)cn1
InChIKey: BVRMQOJUWNDTEL-NVNXTCNLSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 228.25, ALogP 1.48, HBA 3, HBD 2, PSA 70.14, QED 0.62
Compound (SMILES): COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1O
InChIKey: SRBIUYZVNZVDKP-VCHYOVAHSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  48520 nM (pChEMBL 4.314000129699707)
Descriptors: MW 309.33, ALogP 2.3, HBA 6, HBD 1, PSA 76.71, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C(=O)N/N=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)c(OC)c1
InChIKey: YCYWXZDLCNOKCT-RPPGKUMJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.36, ALogP 4.51, HBA 6, HBD 2, PSA 93.95, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2cc(O)nc3ccccc23)cc1
InChIKey: XKNJSLWWUITSKM-UDWIEESQSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.38, ALogP 2.77, HBA 5, HBD 2, PSA 77.82, QED 0.57
Compound (SMILES): O=[N+]([O-])/C(N=Nc1ccccc1)=N\Nc1ccccc1
InChIKey: ZURUWJIOBITTCE-OVIREHMNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.26, ALogP 3.43, HBA 5, HBD 1, PSA 92.25, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C(/C=N/C2CCCCC2)=C(O)C1
InChIKey: ADWLHYRPZAKXRT-MHWRWJLKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.35, ALogP 3.59, HBA 3, HBD 1, PSA 49.66, QED 0.76
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: RFSQBOFYEDTRQE-FOCLMDBBSA-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 322.41, ALogP 3.72, HBA 4, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC(C)(C)c1ccccc1/N=C/c1ccc2ccccc2n1
InChIKey: OYBFMRJSFUSTRE-KGENOOAVSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 288.39, ALogP 5.28, HBA 2, HBD 0, PSA 25.25, QED 0.59
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)o1
InChIKey: ZZQOIUMPKVXLJQ-WSDLNYQXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.82, ALogP 4.26, HBA 4, HBD 2, PSA 83.7, QED 0.51
Compound (SMILES): CCCC/N=c1\sc(C(=O)OC)cc(=O)n1CCCC
InChIKey: IMHRDRDJNZGOTO-PFONDFGASA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.41, ALogP 2.2, HBA 6, HBD 0, PSA 60.66, QED 0.57
Compound (SMILES): C/C(=N\OC(=O)c1cccc(C)c1)c1sc(-c2ccccc2)nc1C
InChIKey: RHBWSRQRWUDTTE-PXLXIMEGSA-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 350.44, ALogP 5.01, HBA 5, HBD 0, PSA 51.55, QED 0.38
Compound (SMILES): N#Cc1ccc(/C=N/NC(=O)c2ccccc2F)cc1
InChIKey: BQIYFJYSAYTAAI-VCHYOVAHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.26, ALogP 2.46, HBA 3, HBD 1, PSA 65.25, QED 0.69
Compound (SMILES): CC/C(=N/OC(=O)c1cccc(C)c1)C(=O)c1cccs1
InChIKey: BSKKOJSBXGURQY-LGMDPLHJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.37, ALogP 3.86, HBA 5, HBD 0, PSA 55.73, QED 0.36
Compound (SMILES): Cc1cc(/C=N/O)c(C)n1-c1cccc(Cl)c1
InChIKey: LWYZNGZJCVEAON-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.71, ALogP 3.56, HBA 3, HBD 1, PSA 37.52, QED 0.49
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/c2c[nH]nc2-c2ccccc2)cc1
InChIKey: FJFMTXFXMOKMGP-SSDVNMTOSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.4, ALogP 1.97, HBA 5, HBD 3, PSA 108.47, QED 0.43
Compound (SMILES): Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)c1
InChIKey: PXSMMOXZEVXKKT-FOKLQQMPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.43, ALogP 2.43, HBA 4, HBD 3, PSA 95.58, QED 0.44
Compound (SMILES): O=C(O)COc1ccccc1/C=N\NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LPCCIPUGXPQFBF-UCQKPKSFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.4, ALogP 3.58, HBA 4, HBD 2, PSA 87.99, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)CSc1[nH]c(C)nc1[N+](=O)[O-])c1ccc(F)cc1
InChIKey: YUMMMYWSSXRWTG-QGMBQPNBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.36, ALogP 2.4, HBA 6, HBD 2, PSA 113.28, QED 0.36
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12
InChIKey: GZUXCAATJXZRSK-UDWIEESQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.35, ALogP 3.52, HBA 5, HBD 1, PSA 93.83, QED 0.43
Compound (SMILES): COc1ccc(/C(C)=N\NS(C)(=O)=O)c(OC)c1
InChIKey: UIYZVJGCLJKFNG-WQLSENKSSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 272.33, ALogP 0.98, HBA 5, HBD 1, PSA 76.99, QED 0.64
Compound (SMILES): C/C(=N/OC(=O)c1c(F)cccc1F)c1nccs1
InChIKey: JPYWNGCHUJGUSU-APSNUPSMSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 282.27, ALogP 3, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): Cn1/c(=N/C(=O)COc2ccccc2)sc2cccc(F)c21
InChIKey: FAHNVDZQSOZISP-VLGSPTGOSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.36, ALogP 2.89, HBA 4, HBD 0, PSA 43.59, QED 0.75
Compound (SMILES): CN(C)C(C/C=N/OCc1c(Cl)cccc1Cl)=C(C#N)C#N
InChIKey: MAOMXYWINFROPH-IFRROFPPSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.21, ALogP 3.75, HBA 5, HBD 0, PSA 72.41, QED 0.45
Compound (SMILES): COc1ccc(NC(=S)N2CCN(CCNC=C3C(=O)CC(c4ccccc4)CC3=O)CC2)cc1
InChIKey: BEIOARKNERSWPO-CLCOLTQESA-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 492.65, ALogP 3.2, HBA 6, HBD 2, PSA 73.91, QED 0.26
Compound (SMILES): CN(C)/C=N/c1nc2ccccc2nc1N1CCCC1
InChIKey: OSWOGUAWTJWKCY-LFIBNONCSA-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 269.35, ALogP 2.45, HBA 4, HBD 0, PSA 44.62, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)CCCC(=O)O)c1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: CFLPDLZFUOOSIG-DHRITJCHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.87, ALogP 4.36, HBA 5, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): COc1ccccc1C(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cn1
InChIKey: KRJDXJZVSYNSOP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.8, ALogP 2.88, HBA 5, HBD 2, PSA 92.68, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(SC/C(O)=C(\C#N)c1nc3ccccc3[nH]1)n2CC
InChIKey: KBVZPDQZZNZOGF-HKWRFOASSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.52, ALogP 4.69, HBA 8, HBD 2, PSA 116.82, QED 0.18
Compound (SMILES): Cc1c(/C=N/NC(=O)c2ccc3c(c2)OCO3)cnn1C
InChIKey: JQGTVIKHEIJVAZ-GIDUJCDVSA-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 286.29, ALogP 1.22, HBA 6, HBD 1, PSA 77.74, QED 0.68
Compound (SMILES): Cc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)cc1C
InChIKey: TWPHXWSLLFGVKN-XSFVSMFZSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.41, ALogP 3.59, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIKey: BDJAQWUJIPHDNG-LICLKQGHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.28, ALogP 3.1, HBA 5, HBD 1, PSA 97.74, QED 0.45
Compound (SMILES): O=P(O)(O)O.Oc1ccc(Br)cc1/C=N/N1CCCCC1
InChIKey: XLFUBOKRKLGTMU-KYIGKLDSSA-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 283.17, ALogP 2.97, HBA 3, HBD 1, PSA 35.83, QED 0.85
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1cc(O)nc2ccccc12
InChIKey: DEWWJBDQMZTHFL-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1ccc2c(c1)OCO2
InChIKey: BJJJOZGLCJJBLM-OVCLIPMQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 285.26, ALogP 2.77, HBA 6, HBD 1, PSA 85.99, QED 0.53
Compound (SMILES): Cc1ccc(/C=N\NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)o1
InChIKey: AJWBPGAMEDVVFV-FBHDLOMBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.43, ALogP 2.37, HBA 4, HBD 2, PSA 83.7, QED 0.64
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccnn1C
InChIKey: NJFGBQIWMPXBMY-VCHYOVAHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.79, ALogP 2.33, HBA 6, HBD 1, PSA 77.1, QED 0.58
Compound (SMILES): C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)C(=O)Nc1cccc(C)c1
InChIKey: JAVOSFKDBXOABI-OEAKJJBVSA-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 367.41, ALogP 2.16, HBA 5, HBD 3, PSA 112.55, QED 0.43
Compound (SMILES): O=C(COc1ccc(Br)cc1)N/N=C1/SCC(=O)N1Cc1ccccc1
InChIKey: HHNCZXJPJRVQIB-DYTRJAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 434.32, ALogP 2.99, HBA 5, HBD 1, PSA 71, QED 0.71
Compound (SMILES): CCOc1ccc(/C(CC)=N/NC(=O)C2(C)CC2(Br)Br)cc1
InChIKey: NHNWHZHUSNSMAD-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.16, ALogP 4.21, HBA 3, HBD 1, PSA 50.69, QED 0.42
Compound (SMILES): Cn1c(/N=C/c2cccs2)nc2ccccc21
InChIKey: DBJPVRXEDJLFDX-NTEUORMPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.32, ALogP 3.39, HBA 4, HBD 0, PSA 30.18, QED 0.63
Compound (SMILES): Cc1csc(/C(=N\O)c2csc(C)n2)n1
InChIKey: CDZGZYLUATTZSQ-WQLSENKSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 239.32, ALogP 2.44, HBA 6, HBD 1, PSA 58.37, QED 0.5
Compound (SMILES): COc1cc(/C=N/n2c(C)nnc2S)ccc1OCc1ccc(F)cc1
InChIKey: PNDLRHQYDPKQBF-KEBDBYFISA-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 372.43, ALogP 3.48, HBA 7, HBD 1, PSA 61.53, QED 0.53
Compound (SMILES): N#CCC(=O)N/N=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1
InChIKey: PAQXWPIBRKRSRA-RDRPBHBLSA-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 438.92, ALogP 5.83, HBA 4, HBD 1, PSA 70.18, QED 0.3
Compound (SMILES): C(=N/N1CCN(c2ccccn2)CC1)\c1ccccn1
InChIKey: ADATUEGSQQGPNP-QGOAFFKASA-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 267.34, ALogP 1.63, HBA 5, HBD 0, PSA 44.62, QED 0.79
Compound (SMILES): Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccccc2)n1-c1ccc(Br)cc1
InChIKey: CVYXISCCFLQCME-AFUMVMLFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.33, ALogP 4.87, HBA 4, HBD 0, PSA 61.39, QED 0.33
Compound (SMILES): Cc1ccc(CC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIKey: ZQCYWQRQLKEBRN-VCHYOVAHSA-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 296.33, ALogP 2.42, HBA 4, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): COc1ccc(N/N=C(\C#N)C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: MZHYRLIRVCXZEN-JJIBRWJFSA-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.42, ALogP 2.36, HBA 7, HBD 2, PSA 104.97, QED 0.51
Compound (SMILES): C=CCNC(=O)O/N=C/c1csc([N+](=O)[O-])c1
InChIKey: GIRVCVCBIKJTNX-VZUCSPMQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.25, ALogP 1.9, HBA 6, HBD 1, PSA 93.83, QED 0.29
Compound (SMILES): Cc1ccc(-c2nc(N/N=C/c3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1
InChIKey: AJPGJZXSNCLFMR-OEAKJJBVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.41, ALogP 4.96, HBA 6, HBD 1, PSA 93.31, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(C(=O)N/N=C/c2ccco2)[nH]n1
InChIKey: UZURRTSLVCKNNG-RIYZIHGNSA-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 260.3, ALogP 2.06, HBA 4, HBD 2, PSA 83.28, QED 0.65
Compound (SMILES): COCCN1C(=O)C(CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1ccccc1
InChIKey: XBKJPCKNPNZOTI-GYHWCHFESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.51, ALogP 3.5, HBA 6, HBD 1, PSA 88.07, QED 0.65
Compound (SMILES): O=C(CO/N=C/c1ccc(OC(F)F)cc1)N1CCc2ccccc21
InChIKey: WWKIBLZAKDSVIX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.33, ALogP 3.23, HBA 4, HBD 0, PSA 51.13, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(/c2ccc(F)cc2)N2CCCCC2)cc1
InChIKey: UAHAGJBAMIJEIH-VZCXRCSSSA-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 360.45, ALogP 3.76, HBA 2, HBD 0, PSA 49.74, QED 0.62
Compound (SMILES): CC(=O)c1sc(N/N=C/c2ccc(C(C)C)cc2)nc1C
InChIKey: MMDPECUCZOLXHS-RQZCQDPDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.42, ALogP 4.22, HBA 5, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)O/N=C/c2c(C)nn(C(C)(C)C)c2C)cc1
InChIKey: YLMACGWFMBYHMC-YBFXNURJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.42, ALogP 3.85, HBA 6, HBD 1, PSA 77.74, QED 0.52
Compound (SMILES): CCCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1
InChIKey: PYLYPPNSOXKPDO-KEBDBYFISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.39, ALogP 2.99, HBA 8, HBD 1, PSA 124.79, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2nc3ccccc3n2C)cc1
InChIKey: BKSJDIKBPLJBRB-HZHRSRAPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.5, ALogP 4.43, HBA 5, HBD 1, PSA 76.35, QED 0.5
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: LRVCUKXJBKDYET-FBCYGCLPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.33, ALogP 2.3, HBA 7, HBD 0, PSA 66.46, QED 0.7
Compound (SMILES): CC1=CC(C)[C@@H]2COC(c3ccc(O)cc3)[C@H]1C2C
InChIKey: UVEZFZYRAYSXIF-YEONBDNTSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 258.36, ALogP 3.93, HBA 2, HBD 1, PSA 29.46, QED 0.77