lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1cccc2nonc12
InChIKey: HACCZTCLPNOXBX-UHFFFAOYSA-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 390.42, ALogP 1.93, HBA 7, HBD 2, PSA 123.42, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)C)ccc3O)CC2)cc1
InChIKey: IYJLDWAHRRCHFK-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.53, ALogP 3.33, HBA 4, HBD 1, PSA 60.85, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCc1cc(C(=O)N3CCN(c4ccc(N5CCOCC5)nn4)CC3)sc1-2
InChIKey: ZXBKXTZTKZJRCT-UHFFFAOYSA-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 491.62, ALogP 3.11, HBA 8, HBD 0, PSA 71.03, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)NC2CSc3ccc(C)cc3C2=O)c1
InChIKey: CZJSUVDDVPIJQA-UHFFFAOYSA-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 311.41, ALogP 3.39, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=[N+]([O-])c1c(NCCCO)cc(N2CCCCCC2)c2nonc12
InChIKey: KYQCHNIFFASDSE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.36, ALogP 2.31, HBA 8, HBD 2, PSA 117.56, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(COc2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: NYTNFAZPNKYXHY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 366.38, ALogP 2.95, HBA 7, HBD 0, PSA 90.62, QED 0.51
Compound (SMILES): Clc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: YCTIQUBQKOXQHI-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.8, ALogP 4.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): O=C1N=C(NO)S/C1=C/c1cccc([N+](=O)[O-])c1
InChIKey: GIHNNNZSHXKXEU-VMPITWQZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.25, ALogP 1.54, HBA 6, HBD 2, PSA 104.83, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: GHHVYIWSGPJHJR-UHFFFAOYSA-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 405.43, ALogP 1.83, HBA 7, HBD 0, PSA 102.22, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIKey: JMUOVGJNSCBPMA-DEDYPNTBSA-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 428.51, ALogP 2.63, HBA 6, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): Cc1nnc(SC(C)C(=O)NCC2CCCO2)n1-c1ccccc1
InChIKey: KDRDBNITYNWULF-UHFFFAOYSA-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 346.46, ALogP 2.35, HBA 6, HBD 1, PSA 69.04, QED 0.81
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCC(C)CC2)n3C)cc1
InChIKey: CWAOFVPMZVLPDA-UHFFFAOYSA-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 420.56, ALogP 4.17, HBA 5, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: ANBKTXSKPVXTIC-CMDGGOBGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.39, ALogP 1.84, HBA 7, HBD 2, PSA 127.6, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(C)c(O)n2)sc2c1CCCC2
InChIKey: LCWZDRPUTYYENQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  237.3 nM (pChEMBL 6.625)
Descriptors: MW 422.53, ALogP 3.12, HBA 9, HBD 2, PSA 114.3, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: LJWAWDPPQNTUBG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.45, ALogP 2.5, HBA 5, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Cn1c(=O)cnc2ccccc21
InChIKey: LKTDRHDWSCCTHF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.46, ALogP 4.28, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): COc1ccccc1OCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: NLLDMLGXSOHBPG-DHZHZOJOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.35, ALogP 2.81, HBA 5, HBD 1, PSA 90.7, QED 0.34
Compound (SMILES): CCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)o1
InChIKey: HTAZJTJZPZSWBM-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.33, ALogP 2.09, HBA 7, HBD 1, PSA 86.48, QED 0.85
Compound (SMILES): CCOCC(=O)NC1CCSC1=O
InChIKey: BIBPJQAFGORFNT-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 203.26, ALogP 0.17, HBA 4, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CCCN(C#N)c1nc(NCC)nc(NC(C)C)n1
InChIKey: KICCWINJKBTCLE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 263.35, ALogP 1.82, HBA 7, HBD 2, PSA 89.76, QED 0.57
Compound (SMILES): COc1ccc(NC2CS(=O)(=O)CC2NCc2ccco2)cc1
InChIKey: SDKQRZPAUAAOQK-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.41, ALogP 1.66, HBA 6, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): CCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl
InChIKey: SSGBYNCBVORKKB-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433, ALogP 3.87, HBA 7, HBD 0, PSA 59.31, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(c2cccc[n+]2C)CC1.[I-]
InChIKey: XFLIYWXFYVODKY-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.83, ALogP 2.8, HBA 2, HBD 0, PSA 10.36, QED 0.79
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: NPJZMKCENQXXTJ-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 265.32, ALogP 3.37, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCCC[C@@H]1CN=C(S)N1CC1CCCCC1
InChIKey: OLDDTTRNGPXCTB-CYBMUJFWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 254.44, ALogP 3.73, HBA 2, HBD 1, PSA 15.6, QED 0.74
Compound (SMILES): Cc1cc(OCC(O)CN2CCN(CCO)CC2)ccc1C(C)C.Cl
InChIKey: UMWNALTWKCAWJJ-UHFFFAOYSA-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 336.48, ALogP 1.47, HBA 5, HBD 2, PSA 56.17, QED 0.75
Compound (SMILES): CC(CC1CC(C)(C)OC1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: YSZDGQFJCSOZLX-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 2.9, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: ZKXLNQOLNONYDJ-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.38, ALogP -0.23, HBA 7, HBD 4, PSA 156.85, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)NC3CCCCC3)nn2)cc1
InChIKey: OTEPKMUASYLQDX-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 357.48, ALogP 3.69, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=S(=O)(NCc1ccco1)c1ccccc1Br
InChIKey: QTHMFPXNYGPWSF-UHFFFAOYSA-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 316.18, ALogP 2.52, HBA 3, HBD 1, PSA 59.31, QED 0.94
Compound (SMILES): CCn1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C
InChIKey: OGQIHCZEWOQFBK-UHFFFAOYSA-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 297.36, ALogP 2.03, HBA 5, HBD 0, PSA 48.93, QED 0.73
Compound (SMILES): Cc1nc2sc(C(c3ccc(Cl)cc3)N3CC(C)OC(C)C3)c(O)n2n1
InChIKey: OFBJGKJMVMTULR-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.91, ALogP 3.66, HBA 7, HBD 1, PSA 62.89, QED 0.74
Compound (SMILES): Cc1cccc2cc(CN(Cc3cccs3)C3(c4nnnn4C4CCCC4)CCCC3)c(O)nc12
InChIKey: ZURYEFVILLDWMF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.66, ALogP 5.88, HBA 8, HBD 1, PSA 79.96, QED 0.35
Compound (SMILES): COc1cc(NC(=O)CSc2nc3cc(C)ccc3cc2C)c(C(=O)O)cc1OC
InChIKey: KWCXKTAJOYKFNP-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 426.49, ALogP 4.3, HBA 6, HBD 2, PSA 97.75, QED 0.54
Compound (SMILES): CCOc1ccc(N/C=C2/C(=O)N(c3cccc(C)n3)C(=O)c3ccccc32)cc1
InChIKey: MYNYORRGQPEXQB-RCCKNPSSSA-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 399.45, ALogP 4.43, HBA 5, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)c(O)nc2c1
InChIKey: BGCCXNBRUYVULB-UHFFFAOYSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.39, ALogP 3.44, HBA 5, HBD 2, PSA 105.36, QED 0.53
Compound (SMILES): CCN(CC)CCN/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: QPWOBJKFBRHJSP-QINSGFPZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.42, ALogP 1.08, HBA 5, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): COc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1cccc(F)c1
InChIKey: BROYBEXFLWWCHR-CXUHLZMHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.34, ALogP 3.73, HBA 5, HBD 0, PSA 57.12, QED 0.61
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H]2CC3(CC(c4cccc(NC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c4)=NO3)CN2C(=O)c2ccccc2)CC1
InChIKey: RKJUOOABWJTTNE-SUHMBNCMSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 641.6, ALogP 2.67, HBA 10, HBD 3, PSA 229.47, QED 0.23
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)nc3nn4c(C)c(CCC(=O)O)c(C)nc4c23)cc1
InChIKey: DWWAARTVWSXSMI-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.51, ALogP 2.82, HBA 9, HBD 1, PSA 114.97, QED 0.46
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccn1)c1ccc(Br)cc1
InChIKey: JBRQHRGHLMMFNY-UHFFFAOYSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.29, ALogP 4.02, HBA 5, HBD 1, PSA 83.39, QED 0.59
Compound (SMILES): O=c1cc(CSc2nc3cc(Cl)ccc3o2)nc2sccn12
InChIKey: JUDVEVHMZNKGDF-UHFFFAOYSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.82, ALogP 3.84, HBA 7, HBD 0, PSA 60.4, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)Oc2ccccc2)cc1
InChIKey: DPLYFDLIVMMJHJ-UHFFFAOYSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 285.34, ALogP 3.76, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cc2)s1
InChIKey: XUHNJMGXGCWKPH-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.59, ALogP 4.4, HBA 9, HBD 1, PSA 94.82, QED 0.38
Compound (SMILES): Nc1[nH]ncc1-c1ccccc1
InChIKey: QEHKQNYBBLCFIJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 159.19, ALogP 1.66, HBA 2, HBD 2, PSA 54.7, QED 0.66
Compound (SMILES): COc1cccc(-c2csc(N3CCN(CC(=O)Nc4ccc5c(c4)OCO5)CC3)n2)c1
InChIKey: DNQQUCRDQJQIRD-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.54, ALogP 3.31, HBA 8, HBD 1, PSA 76.16, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)N1c3c(cccc32)C(C)CC1(C)C
InChIKey: BLRHOSLFJBCGSC-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.49, ALogP 2.99, HBA 7, HBD 1, PSA 112.07, QED 0.7
Compound (SMILES): Cc1cc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3nnc(C)c-3c2N)ccc1Cl
InChIKey: TWLBIDHYBSLMSU-UHFFFAOYSA-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 517.84, ALogP 5.11, HBA 7, HBD 2, PSA 98.72, QED 0.28
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc(C)cc1
InChIKey: OBEHISVWEGNNJT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.35, ALogP 3.54, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: QHKYLHMRWORFQS-UHFFFAOYSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 400.28, ALogP 4.25, HBA 6, HBD 0, PSA 73.31, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AOWRVZZDVZODPL-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.46, ALogP 1.4, HBA 5, HBD 3, PSA 110.52, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1c(=O)cnc2ccccc21
InChIKey: ZSVSCTIYZTYQBP-UHFFFAOYSA-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 440.53, ALogP 2.52, HBA 6, HBD 1, PSA 101.37, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)c(OC)c1
InChIKey: JIBMBHOVFJYNHL-UHFFFAOYSA-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 422.47, ALogP 2.93, HBA 9, HBD 1, PSA 103.53, QED 0.45
Compound (SMILES): Cc1ccn2c(NCc3ccc4c(c3)OCO4)c(-c3ccc(O)cc3)nc2c1
InChIKey: RMNOPEFPXPCWOO-UHFFFAOYSA-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 373.41, ALogP 4.36, HBA 6, HBD 2, PSA 68.02, QED 0.56
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccc(C)c(Cl)c3)cc2CC1C
InChIKey: DFECOUYXWTVGHT-UHFFFAOYSA-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 = 223872.1 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 449.96, ALogP 3.25, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): O=C(c1cc(N2C(=O)C3C4CCC(C4)C3C2=O)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BYHWLYWEZFXMRJ-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 481.96, ALogP 3.98, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3c(Cl)cc(Cl)cc3c(=O)n2O)cc1
InChIKey: SBQRAGGWXVKOGX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 321.16, ALogP 3.92, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1O
InChIKey: DWRZUXBYWJELKS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.34, ALogP 1.32, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccoc1)C(C#N)=C(N)O2
InChIKey: VIQMJBYAHSWKBD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.32, ALogP 2.52, HBA 5, HBD 2, PSA 100.86, QED 0.84
Compound (SMILES): COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4ccco4)nc3oc2c1
InChIKey: GMHPGSPBKOBGJR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.35, ALogP 3.41, HBA 8, HBD 0, PSA 100.61, QED 0.43
Compound (SMILES): COc1cccc(C(=O)NC2CCN(CC(=O)Nc3c(C)cc(C)cc3C)CC2)c1
InChIKey: VVECHFBENNYFCM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.53, ALogP 3.45, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(CNC(=O)c1ccco1)NCC(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: LCLFPXZCZVRYTI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 7541 nM (pChEMBL 5.119999885559082)
Descriptors: MW 423.77, ALogP 1.11, HBA 8, HBD 2, PSA 157.85, QED 0.26
Compound (SMILES): COc1ccc2c(Cn3cnc4cc([N+](=O)[O-])ccc4c3=O)cc(=O)oc2c1
InChIKey: YIJPEEMJWGIECQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.33, ALogP 2.47, HBA 8, HBD 0, PSA 117.47, QED 0.3
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nnc(C)s3)n2)cc1
InChIKey: JZLBGHHKZPKFMU-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.91, ALogP 2.82, HBA 8, HBD 1, PSA 114.8, QED 0.63
Compound (SMILES): COc1ccc(CCC(C)N2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1
InChIKey: RNVBPAYTVGGCEJ-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.6, ALogP 4.8, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): CN(c1ccc(OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: VUNYEOVRACSMOO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.57, ALogP 4.79, HBA 6, HBD 1, PSA 88.6, QED 0.38
Compound (SMILES): Cc1sc2ncn(CC(=O)Nc3ccccc3F)c(=O)c2c1-c1ccccc1
InChIKey: QZIHAXIDDYHKSR-UHFFFAOYSA-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 393.44, ALogP 4.21, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): CC(C)c1nc(NCc2ccccc2)c(C#N)c2c1CCCC2
InChIKey: GNJPDUUQEVQLMQ-UHFFFAOYSA-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 305.42, ALogP 4.57, HBA 3, HBD 1, PSA 48.71, QED 0.9
Compound (SMILES): CC(C)N(Cc1ccccc1)C(S)=NC1CCCCC1
InChIKey: VGUZGFGEFYFGFT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.48, ALogP 4.52, HBA 1, HBD 1, PSA 15.6, QED 0.49
Compound (SMILES): Cc1nonc1C1CCCN1Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1
InChIKey: USZJGQIGUVISAW-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.47, ALogP 4.77, HBA 5, HBD 1, PSA 70.84, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2)c(Cl)c1Cl
InChIKey: AGRILMMGJONFRV-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.2, ALogP 2.79, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CCCCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: JKHQQJHMXHTDKD-UHFFFAOYSA-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 304.27, ALogP 2.77, HBA 3, HBD 2, PSA 59.59, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1C
InChIKey: LPSKHTNXPJIQNP-UHFFFAOYSA-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 383.44, ALogP 2.45, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1sccc1-n1cccc1
InChIKey: DHOYGLILMXKODG-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.87, ALogP 2.82, HBA 5, HBD 2, PSA 80.2, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1
InChIKey: ZAEIQNTXVWJMJZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.56, ALogP 4.78, HBA 7, HBD 1, PSA 98.8, QED 0.55
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)NC(=O)NCCC(C)C
InChIKey: SRCXDWPVEOKNCD-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.42, ALogP 1.83, HBA 6, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): COc1ccc2c(C(=O)CN3CCSCC3)c[nH]c2c1
InChIKey: NFPWGQOETJPFSL-UHFFFAOYSA-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 290.39, ALogP 2.41, HBA 4, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1cccnc1
InChIKey: IXXSSMYZFJYTEP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.3, ALogP 1.7, HBA 4, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): Cc1nn2c(NCCCn3ccnc3)cc(C(C)C)nc2c1-c1ccccc1
InChIKey: BTPIRKJWQCDSII-UHFFFAOYSA-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 374.49, ALogP 4.53, HBA 6, HBD 1, PSA 60.04, QED 0.48
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: KOMRTHWJNSSNLB-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4575.73 nM (pChEMBL 5.340000152587891)
Descriptors: MW 487.55, ALogP 4.22, HBA 5, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIKey: NFBKSTHYXFFMKE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.42, ALogP 2.05, HBA 5, HBD 1, PSA 61.34, QED 0.75
Compound (SMILES): CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: YPMMSYUFCBYOCL-UHFFFAOYSA-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 417.49, ALogP 1.71, HBA 5, HBD 2, PSA 104.81, QED 0.74
Compound (SMILES): Cn1c(COc2ccccc2)nnc1SCC(=O)NCc1ccccc1
InChIKey: RJAAUVSFBKXLIN-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.46, ALogP 2.8, HBA 6, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(Br)o3)n2)cc1
InChIKey: OQDXEEZTPFZKCM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.13, ALogP 3.77, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): Cc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: MAFVSKGUDFHXDU-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.51, ALogP 3.58, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): COCc1cc(C)nc(SCc2nc(O)c3ccccc3n2)c1C#N
InChIKey: MIGXPQBVQJWLOH-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.42, ALogP 3.35, HBA 7, HBD 1, PSA 91.92, QED 0.7
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)O)cc1
InChIKey: SJDOOXOUSJDYFE-VMPITWQZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 190.24, ALogP 2.91, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CCCCOc1ccc2ccccc2c1C=O
InChIKey: IIBSJUNEKLZMST-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.29, ALogP 3.83, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): C=CCn1c(O)c(N=NC(=S)Nc2ccc(OC)c(Cl)c2)c2ccccc21
InChIKey: ZSPUQPPQMZAQDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.89, ALogP 5.68, HBA 5, HBD 2, PSA 71.14, QED 0.33