lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(/C=N\n2c(C)nnc2C)c1OC
InChIKey: YGORFVBVPNWLFU-ZSOIEALJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.3, ALogP 1.79, HBA 6, HBD 0, PSA 61.53, QED 0.79
Compound (SMILES): O=C(O)c1cccc(N/N=C(\N=Nc2ccccc2)c2ccccc2)c1
InChIKey: WUJMXPZHXQXTCO-CDNKMLFNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.37, ALogP 4.94, HBA 4, HBD 2, PSA 86.41, QED 0.3
Compound (SMILES): NC(=S)N/N=C/c1cccc(/C=N/NC(N)=S)c1
InChIKey: BPBGBZSSUXXWPS-ACFHMISVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.38, ALogP 0.02, HBA 4, HBD 4, PSA 100.82, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)cnn1C)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: CRQCRLRUZREYKY-AUEPDCJTSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.71, ALogP 3.84, HBA 6, HBD 2, PSA 101.52, QED 0.44
Compound (SMILES): CCN1CCN(c2ccc(/N=C/c3ccc(O)cc3O)cc2)CC1
InChIKey: PPHKBOTUZDXUDK-XSFVSMFZSA-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 325.41, ALogP 2.99, HBA 5, HBD 2, PSA 59.3, QED 0.85
Compound (SMILES): COc1cc(/N=C/c2c(O)[nH]c3ccccc23)cc(OC)c1OC
InChIKey: LTTOREADUZVGKO-VXLYETTFSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 326.35, ALogP 3.65, HBA 5, HBD 2, PSA 76.07, QED 0.7
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: YWIGBFIQRUMQMD-CAOOACKPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.43, ALogP 3.15, HBA 8, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): Fc1ccccc1-c1cs/c(=N\c2cccnc2)n1CC1CCCO1
InChIKey: IDMMGLRADVKANV-QOCHGBHMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.44, ALogP 4.16, HBA 5, HBD 0, PSA 39.41, QED 0.7
Compound (SMILES): COc1ccc(/C=N/n2cnnc2SCCO)cc1OC
InChIKey: JEENNWIZYUUBPC-OVCLIPMQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.36, ALogP 1.26, HBA 8, HBD 1, PSA 81.76, QED 0.61
Compound (SMILES): Cc1ccc(SCCC(=O)N/N=C/c2ccncc2)cc1
InChIKey: GMNJBOKDBYNXAK-LDADJPATSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.4, ALogP 3.02, HBA 4, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)C(CC(=O)O)S3)o2)c([N+](=O)[O-])c1
InChIKey: BTUHLHJLZWNEGL-QGMBQPNBSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 402.39, ALogP 2.56, HBA 8, HBD 2, PSA 147.4, QED 0.43
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(-c2ccccc2Br)o1
InChIKey: AJZBXIIATNETGK-SRZZPIQSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.3, ALogP 4.53, HBA 7, HBD 1, PSA 69.1, QED 0.38
Compound (SMILES): CCC(C)C(/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O
InChIKey: DIEXOJXCUSCRFH-MKMNVTDBSA-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 285.3, ALogP 1.64, HBA 6, HBD 2, PSA 105.42, QED 0.59
Compound (SMILES): Cc1ccc(/C=N\n2c(S)nnc2-c2ccccc2)s1
InChIKey: VDISWKWPFNKYQH-DHDCSXOGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccc2nccnc12)c1ccccc1O
InChIKey: WXGUAYSHGZVODU-VXLYETTFSA-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 292.3, ALogP 2.1, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCc1ccco1
InChIKey: LQMIOGNVEYALRB-QDTGDTQYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.46, ALogP 2.01, HBA 7, HBD 1, PSA 90.54, QED 0.52
Compound (SMILES): FCCCOc1ccc(/C=N/OCc2ccc(Cl)cc2)cc1
InChIKey: OLBVCHDCBUWBKA-UDWIEESQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.78, ALogP 4.63, HBA 3, HBD 0, PSA 30.82, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccs3)c2Cl)cc1
InChIKey: LAUNNSAPDPORKR-VXLYETTFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.85, ALogP 3.97, HBA 5, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc3ccccc3n2)cc1OC
InChIKey: LZUZUJJQXOOJDA-OGLMXYFKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.51, ALogP 5.55, HBA 7, HBD 1, PSA 73.56, QED 0.26
Compound (SMILES): COc1ccc(OC)c(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)c1
InChIKey: ZQFGRECUENBWLO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.44, ALogP 2.35, HBA 8, HBD 2, PSA 90.21, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)OC(C)(C)C)cc1
InChIKey: REVNKPWSAVELMP-SFQUDFHCSA-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 291.4, ALogP 3.39, HBA 4, HBD 1, PSA 53.93, QED 0.67
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)Cc1cc(O)[nH]n1
InChIKey: DPEAHUVYCBNZFZ-WUXMJOGZSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 264.31, ALogP 1.18, HBA 5, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): Oc1[nH]nc(-c2ccccc2)c1/C=N/c1ccc(Cl)cc1
InChIKey: BLTRLSFNFWTJQS-VCHYOVAHSA-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 297.75, ALogP 4.19, HBA 3, HBD 2, PSA 61.27, QED 0.71
Compound (SMILES): Cc1ccc(/C=c2/sc3nnc(-c4ccccc4Cl)n3c2=O)o1
InChIKey: ZNWOMYOAOGOZGQ-MDWZMJQESA-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 343.8, ALogP 2.92, HBA 6, HBD 0, PSA 60.4, QED 0.56
Compound (SMILES): C/C(=N/NC(=O)c1ccc(Cn2cccn2)o1)c1cccc(NC(=O)c2ccncc2)c1
InChIKey: CXGXZBZBBHFFCF-YUMHPJSZSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.45, ALogP 3.33, HBA 7, HBD 2, PSA 114.41, QED 0.35
Compound (SMILES): O=C(COc1ccccc1F)N/N=C1\CCCc2ccccc21
InChIKey: JSXXIYSPRNQSGY-CAPFRKAQSA-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 312.34, ALogP 3.06, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): CC(/C=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIKey: YDKUWDQBQNEKAB-CPNJWEJPSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.53, ALogP 3.01, HBA 4, HBD 2, PSA 73.8, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccco3)c3ccccc3n2)c(OC)c1
InChIKey: OZFXSCQWJJTUKH-CVKSISIWSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 54653 nM (pChEMBL 4.260000228881836)
Descriptors: MW 415.45, ALogP 4.67, HBA 6, HBD 1, PSA 85.95, QED 0.37
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C(\C)c1ccco1
InChIKey: SYZLBZVIQPEBQM-DORVATPYSA-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 303.41, ALogP 3.67, HBA 6, HBD 0, PSA 42.79, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1cccc2ccccc12)c1cccs1
InChIKey: SYVWVMKNSUTQAU-LDADJPATSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.38, ALogP 4.06, HBA 3, HBD 1, PSA 41.46, QED 0.57
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nnc(COc2cc(C)ccc2C)o1
InChIKey: JLDXOGMCIGFDSE-OUKQBFOZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.42, ALogP 2.68, HBA 8, HBD 1, PSA 115.03, QED 0.46
Compound (SMILES): C/C(=N\NC(N)=S)c1ccncc1
InChIKey: SRHWTZAMPFLHAX-IZZDOVSWSA-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 194.26, ALogP 0.64, HBA 3, HBD 2, PSA 63.3, QED 0.41
Compound (SMILES): NC(=O)N/N=C/c1ccc(N2CCOCC2)s1
InChIKey: KDXRDMWASOCQMV-KPKJPENVSA-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 254.31, ALogP 0.59, HBA 5, HBD 2, PSA 79.95, QED 0.61
Compound (SMILES): O=C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccncc1
InChIKey: RWXYPHWLEQOLNY-QGOAFFKASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.71, ALogP 2.58, HBA 5, HBD 1, PSA 71.42, QED 0.3
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccccn1
InChIKey: CUYQLXSARFEJEG-MDWZMJQESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.28, ALogP 1.91, HBA 4, HBD 1, PSA 54.35, QED 0.65
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1
InChIKey: NWHRMLWQKYJOLQ-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.3, ALogP 1.81, HBA 7, HBD 2, PSA 105.29, QED 0.55
Compound (SMILES): C/C(=N/NC(=O)c1ccoc1C)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: ZULJNEKSGOMBTE-QRVIBDJDSA-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 362.39, ALogP 3.39, HBA 5, HBD 2, PSA 96.59, QED 0.54
Compound (SMILES): Cc1cccc(-c2nnc(S)n2/N=C/c2cccs2)c1
InChIKey: MXEAFSNQGLXPDI-OQLLNIDSSA-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 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): CCC(C)[C@@H](N)C(=O)N/N=C/c1cccc2nccnc12.Cl
InChIKey: FREUWTLYLDZMTC-AQNSOIQESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.35, ALogP 1.45, HBA 5, HBD 2, PSA 93.26, QED 0.64
Compound (SMILES): O=c1[nH]c2ccccc2/c(=N\S(=O)(=O)c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: HDVDTFPTZKXMKF-FCDQGJHFSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.87, ALogP 3.26, HBA 4, HBD 1, PSA 84.29, QED 0.56
Compound (SMILES): CC(/C=C(\O)c1ccc(C)cc1)=N\c1cccc(O)c1
InChIKey: QIXXWXXEVYOBCK-VXNKFRTNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 4.39, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): C/C(=N\NC1=NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)c1ccco1
InChIKey: ZEYPARHZWPBPSX-UFFVCSGVSA-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 390.85, ALogP 3.27, HBA 6, HBD 2, PSA 96.06, QED 0.6
Compound (SMILES): Cc1ccc2nc(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)cc(C)c2c1
InChIKey: FYEYKPKQOUQOKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.47, ALogP 3.79, HBA 5, HBD 2, PSA 91.65, QED 0.38
Compound (SMILES): CCC(C)/C(C)=N/NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: MYRPUVCZTZMPMK-HAVVHWLPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.46, ALogP 4.69, HBA 4, HBD 1, PSA 59.28, QED 0.51
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2cccc([N+](=O)[O-])c2)n1
InChIKey: DNVNCOMWYRMDOB-NTUHNPAUSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.25, ALogP 1.84, HBA 7, HBD 2, PSA 113.54, QED 0.5
Compound (SMILES): Cn1/c(=N/C(=O)c2cnccn2)sc2ccccc21
InChIKey: AJJVYQIKDIKLAT-SSZFMOIBSA-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 270.32, ALogP 1.77, HBA 5, HBD 0, PSA 60.14, QED 0.68
Compound (SMILES): C/C(=N/NC(=O)CNc1ccc(C)cc1)c1ccc(Br)s1
InChIKey: BBWZFQCTWVXIJC-WQRHYEAKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.28, ALogP 3.77, HBA 4, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): CCc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: XMZMVHVUPKKNRL-XDHOZWIPSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 338.44, ALogP 3.59, HBA 6, HBD 1, PSA 52.3, QED 0.55
Compound (SMILES): N#CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: BAOWUWHZJVXKHG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.31, ALogP 0.8, HBA 7, HBD 1, PSA 120.86, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)cc1
InChIKey: IRLDJTFWPVQBEK-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.44, ALogP 2.17, HBA 9, HBD 1, PSA 145.79, QED 0.25
Compound (SMILES): CCCCCC1=CCC/C1=N\NC(=O)c1ccc2c(c1)OCO2
InChIKey: ZEOJJRKAFFWEGH-XDJHFCHBSA-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 314.39, ALogP 3.8, HBA 4, HBD 1, PSA 59.92, QED 0.64
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1ccncc1
InChIKey: SAFZTNVQHGKICA-MEFGMAGPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.48, ALogP 2, HBA 9, HBD 0, PSA 117.15, QED 0.23
Compound (SMILES): O=C(N/N=C1\CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: LHUOTRZKRVEMST-FBMGVBCBSA-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 309.33, ALogP 3.07, HBA 4, HBD 1, PSA 84.6, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)C/C(C)=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: OHTVUPAKPLSRJZ-LPYMAVHISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.42, ALogP 3.13, HBA 7, HBD 2, PSA 156.84, QED 0.36
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2OC)cc1COc1ccccc1[N+](=O)[O-]
InChIKey: BIWNBLCKKNJZBQ-ZVHZXABRSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.44, ALogP 3.95, HBA 7, HBD 1, PSA 112.29, QED 0.31
Compound (SMILES): C/C(=N\OCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCCO2
InChIKey: KXNNDPRGKOWQFV-WYMPLXKRSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 410.35, ALogP 3.74, HBA 6, HBD 1, PSA 78.38, QED 0.58
Compound (SMILES): COc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(OC)c1O
InChIKey: QIOKTIVVPAGUHP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.46, ALogP 0.54, HBA 7, HBD 3, PSA 87.58, QED 0.37
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N/c1nccs1
InChIKey: NAGQYDSHPWHPLC-JGPYXXRJSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 18940 nM (pChEMBL 4.71999979019165)
Descriptors: MW 401.47, ALogP 3.4, HBA 7, HBD 1, PSA 92.09, QED 0.56
Compound (SMILES): C=Cc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: YQLKZQZPZDXNFB-DEDYPNTBSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 273.34, ALogP 4.94, HBA 2, HBD 1, PSA 32.59, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)c1cc(C)nc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: QVMPTNLBGQMUKV-FYJGNVAPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 348.36, ALogP 3.61, HBA 5, HBD 1, PSA 97.49, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1
InChIKey: NHHJHEYHAJDCDI-CMDGGOBGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.31, ALogP 3.53, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): CC(C)c1ccc2[nH]c3c(c2c1)CCC/C3=N\NC(=O)c1ccncc1
InChIKey: SGWJAQIGQNOSND-LYBHJNIJSA-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 346.43, ALogP 4.16, HBA 3, HBD 2, PSA 70.14, QED 0.7
Compound (SMILES): C/C(=N\NC(=O)c1cccc(F)c1)c1ccc(Br)s1
InChIKey: UBFDPSJXRBXJRY-LZYBPNLTSA-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 341.21, ALogP 3.8, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CCCCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: LAPVHTKJGUOWBK-YYADALCUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.48, ALogP 3.35, HBA 8, HBD 0, PSA 108.17, QED 0.24
Compound (SMILES): Fc1cccc(/C=N/NC(=S)Nc2ccccc2Cl)c1
InChIKey: UPICNCXVCNWBJJ-RQZCQDPDSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.78, ALogP 3.8, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cn1
InChIKey: KOGGCDDTQPBCTI-AUWJEWJLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.24, ALogP 1.66, HBA 6, HBD 1, PSA 110.63, QED 0.52
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(\O)CCCCCC)C1=O
InChIKey: BVPOCCOWHWFXKN-ZHACJKMWSA-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 280.32, ALogP 2.03, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): COc1cccc(/C=N/N2CCOCC2)c1O
InChIKey: QYEXKEWMMNEUAN-UKTHLTGXSA-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 236.27, ALogP 1.07, HBA 5, HBD 1, PSA 54.29, QED 0.8
Compound (SMILES): CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1
InChIKey: SWCSLSXPMMYSPH-ATJXCDBQSA-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 401.46, ALogP 3.81, HBA 5, HBD 1, PSA 71, QED 0.83
Compound (SMILES): COc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1O
InChIKey: JWUJBBMWQQQDSS-RCCKNPSSSA-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 318.38, ALogP 4.57, HBA 4, HBD 1, PSA 45.06, QED 0.55
Compound (SMILES): CNC(=S)N/N=C/c1ccccc1Cl
InChIKey: KZYUNQIRGKDGDH-WUXMJOGZSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 227.72, ALogP 1.77, HBA 2, HBD 2, PSA 36.42, QED 0.46
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2COc2ccccc2)c1O
InChIKey: HXNAVQPCTYOPGN-VCHYOVAHSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 356.41, ALogP 2.74, HBA 8, HBD 2, PSA 81.76, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1cc2c(s1)CCC(C)C2)c1ccc[nH]1
InChIKey: XQJCBSQYXUTYSZ-WOJGMQOQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.42, ALogP 3.36, HBA 3, HBD 2, PSA 57.25, QED 0.66
Compound (SMILES): Cc1cc2c(cc1O)CCC/C2=N\NC(=O)c1cccc(F)c1
InChIKey: VOQNOVXOIADBON-CAPFRKAQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.34, ALogP 3.31, HBA 3, HBD 2, PSA 61.69, QED 0.84
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)c1ccc2c(c1)OCCO2
InChIKey: SNGGLTVQSLOMHW-VXLYETTFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.33, ALogP 1.69, HBA 6, HBD 2, PSA 106.45, QED 0.6
Compound (SMILES): C/C(CC(=O)C(F)(F)F)=N\NC(=O)/C(C#N)=C/N(C)C
InChIKey: ZMOGFZZQCRRGJA-GKQUSARFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.25, ALogP 0.97, HBA 5, HBD 1, PSA 85.56, QED 0.35
Compound (SMILES): O=C(O)CC/C(=N\NC(=O)CNC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: GEUXDZKGUKXQEO-CJLVFECKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.37, ALogP 1.94, HBA 4, HBD 3, PSA 107.86, QED 0.49
Compound (SMILES): CCCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: SPSHMSUVPRAWBV-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.38, ALogP 4.68, HBA 3, HBD 1, PSA 45.97, QED 0.55
Compound (SMILES): CC(O)C(=O)N/N=C/c1cccc2ccccc12
InChIKey: YKIRRENRKKEYBU-OQLLNIDSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 48833.7 nM (pChEMBL 4.309999942779541)
Descriptors: MW 242.28, ALogP 1.67, HBA 3, HBD 2, PSA 61.69, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CC/C2=N\NC(=O)c1ccccc1
InChIKey: TWUFMAPFVPTOQR-FBMGVBCBSA-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 280.33, ALogP 2.78, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): C/C(=N\NC(=O)c1ccn(C)n1)c1cccc(NC(=O)c2ccc(C)s2)c1
InChIKey: DKZXIBWHPHPGMO-FYJGNVAPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.46, ALogP 3.2, HBA 6, HBD 2, PSA 88.38, QED 0.53
Compound (SMILES): CCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(O)n1
InChIKey: DGGGZZNYEXULJS-CAOOACKPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.38, ALogP 2.38, HBA 8, HBD 2, PSA 101.75, QED 0.57
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnnn1-c1ccc(C)cc1C
InChIKey: GCQAVKRGUVAVIF-AREJPURVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.4, ALogP 2.75, HBA 8, HBD 2, PSA 111.47, QED 0.38
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2cccc3ccccc23)[nH]n1
InChIKey: QZYZVJDTZPIPGW-JVWAILMASA-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 434.5, ALogP 4.8, HBA 5, HBD 2, PSA 87.96, QED 0.31
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/c3ccccc3)c(NCc3ccco3)nc12
InChIKey: LRSZXQVABVJWTN-HYARGMPZSA-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 358.4, ALogP 3.96, HBA 6, HBD 1, PSA 71.9, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1cccnc1
InChIKey: YQFNWSKRGVXFNX-REZTVBANSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.16, ALogP 2.34, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1
InChIKey: HSDFDMSYAUCFSY-CIAFOILYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.34, ALogP 4.26, HBA 5, HBD 1, PSA 97.74, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccccn3)c2O)cc1
InChIKey: UKAGLQVJKMCRPF-YBFXNURJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631, 1379 ]
Measurement: Potency = 10311.9 nM (pChEMBL 4.989999771118164)
Descriptors: MW 292.34, ALogP 3.34, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): Oc1nncc(N/N=C/c2c[nH]c3ccccc23)n1
InChIKey: JQUAQHYLLUDFFE-MKMNVTDBSA-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 254.25, ALogP 1.5, HBA 6, HBD 3, PSA 99.08, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccc(O)cc2)c1
InChIKey: VEZQDTVEYMLZAJ-NTEUORMPSA-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  10600 nM (pChEMBL 4.974999904632568)
Descriptors: MW 321.31, ALogP 1.61, HBA 6, HBD 2, PSA 121.9, QED 0.49
Compound (SMILES): CCCCCOc1ccc(/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC
InChIKey: UOVILEBZFVLBKD-HKWRFOASSA-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 449.53, ALogP 3.3, HBA 8, HBD 0, PSA 82.79, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=C(/c1cccc([N+](=O)[O-])c1)N1CCOCC1
InChIKey: VDUYDGVKERWLQG-HNENSFHCSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.37, ALogP 3.22, HBA 6, HBD 0, PSA 111.11, QED 0.35
Compound (SMILES): O=C(Cn1nc2ccccc2n1)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIKey: NPBBUFXMZNTQLF-REZTVBANSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.74, ALogP 1.85, HBA 8, HBD 2, PSA 135.54, QED 0.4