lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1csc(NC(=O)Nc2ccccc2)n1
InChIKey: NGTNSIGGMGZQOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.38, ALogP 4.08, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc3cccnc3s2)cc1NS(C)(=O)=O
InChIKey: BAFVOOPLZQKPDK-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 319.41, ALogP 3.04, HBA 5, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)Cn3cccc3C(=O)c3ccccc3)CC2)c1C
InChIKey: WAWQQSFPVMZFGI-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 444.58, ALogP 3.27, HBA 5, HBD 1, PSA 57.58, QED 0.54
Compound (SMILES): CCCC/C=C/C(NC(=O)Oc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: LHLXXPZNGGZUDT-RIYZIHGNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.41, ALogP 6.28, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(S(=O)(=O)C(C)C)cc2)cc1
InChIKey: JVICRSPJWUOZFJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 424.54, ALogP 3.08, HBA 6, HBD 0, PSA 94.58, QED 0.6
Compound (SMILES): CC1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1
InChIKey: BNILDNQGLCOHLV-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 219.2, ALogP 1.71, HBA 4, HBD 0, PSA 75.81, QED 0.56
Compound (SMILES): CNC(=O)c1[nH]cnc1C(=O)Nc1ccccn1
InChIKey: XLFKYWMASYJTHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.24, ALogP 0.42, HBA 4, HBD 3, PSA 99.77, QED 0.73
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1C
InChIKey: ITBCMTQLZOELKS-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 474.59, ALogP 4.29, HBA 8, HBD 1, PSA 83.48, QED 0.46
Compound (SMILES): CC(=O)N1Cc2ccccc2C(C)CC12CCCC2
InChIKey: ALBZBWWWGPJPCB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.38, ALogP 3.86, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=c1cccccc1NN=C1CCCCCC1
InChIKey: YGYAZUKPUIWLCE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 230.31, ALogP 3.17, HBA 3, HBD 1, PSA 41.46, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)Cn2ncc3ccccc32)cc1
InChIKey: KOWMLEAJRJLCFB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.34, ALogP 3.07, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCN2CCOCC2)cc1
InChIKey: DLEGPSPPKVGKQC-PGMHBOJBSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5270 nM (pChEMBL 5.2779998779296875)
Descriptors: MW 454.48, ALogP 1.82, HBA 7, HBD 2, PSA 123.04, QED 0.34
Compound (SMILES): Cc1cnc(CNc2nc(-c3ccoc3)nc3ccccc23)cn1
InChIKey: LYNUOVZJAPOJPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.35, ALogP 3.6, HBA 6, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: AWGHDSKTBREAQP-GOSISDBHSA-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 435.43, ALogP 4.05, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): O=C(OC(C(=O)NC1CCCC1)c1ccncc1)C1=Cc2ccccc2OC1
InChIKey: UZIDLNJNTOCCGQ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.43, ALogP 3.2, HBA 5, HBD 1, PSA 77.52, QED 0.81
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnn(-c5ccccc5)c4N)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: UKWBMXHWPGBTDX-UHFFFAOYSA-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 621.66, ALogP 5.12, HBA 8, HBD 3, PSA 117.75, QED 0.24
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc12
InChIKey: WNIUAMDYECDYGY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.45, ALogP 3.49, HBA 5, HBD 1, PSA 86.09, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1F)c1ccccc1
InChIKey: WKOCQJPQPAGMCM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.4, ALogP 2.08, HBA 3, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1
InChIKey: FITNDLRCSOWEMX-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.44, ALogP 3.01, HBA 7, HBD 1, PSA 110.97, QED 0.59
Compound (SMILES): CC1(C)CC(=O)C(Sc2ccccc2)=C(O)C1
InChIKey: JPJUFVNCHVWWSO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.35, ALogP 3.94, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c(C)c1
InChIKey: LRDGJFYCSKLUDP-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 397.44, ALogP 3.29, HBA 6, HBD 1, PSA 85.57, QED 0.5
Compound (SMILES): O=C(Nc1nccs1)c1ccc2c(c1)OCO2
InChIKey: VYIAGACEPAYPHN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 248.26, ALogP 2.12, HBA 5, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2
InChIKey: VLUGKIVWCFYLBR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.35, ALogP 2.5, HBA 5, HBD 1, PSA 60.03, QED 0.94
Compound (SMILES): COC(CNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12)OC
InChIKey: FTVJNPIOPFNKML-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.49, ALogP 2.89, HBA 8, HBD 1, PSA 86.23, QED 0.62
Compound (SMILES): O=C(NC1=NCCS1)c1cccc(OC(F)F)c1
InChIKey: SXIIWLMZXIGPJU-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 272.28, ALogP 2.12, HBA 4, HBD 1, PSA 50.69, QED 0.92
Compound (SMILES): Cc1cccc(Oc2ncnc3onc(C)c23)c1C
InChIKey: IBFPMSBWKZVSCL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.28, ALogP 3.34, HBA 5, HBD 0, PSA 61.04, QED 0.7
Compound (SMILES): COc1cc(OC)c(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1Cl
InChIKey: FPIJGQYIKXQHHG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.98, ALogP 5.21, HBA 6, HBD 2, PSA 97.75, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cccc2nsnc12)c1ccccc1
InChIKey: LJKBZEILYCVLOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.36, ALogP 2.49, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1
InChIKey: ZCBDWNADSHNQNG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.53, ALogP 3.98, HBA 4, HBD 2, PSA 65.2, QED 0.55
Compound (SMILES): CCS(=O)(=O)N1CCCC(C(=O)NCCc2ccc(C)cc2)C1
InChIKey: YVUOEAPSGLNESS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.47, ALogP 1.72, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1
InChIKey: CUCGYEQXXYXEJV-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 471.54, ALogP 2.64, HBA 6, HBD 3, PSA 126.59, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cnc(Nc2ccc(OC)cc2)c2ccccc12
InChIKey: NWCMFPTYGUPDGL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.46, ALogP 5.03, HBA 6, HBD 2, PSA 89.55, QED 0.42
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1F
InChIKey: VYRXVECPQYHHNX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.31, ALogP 1.85, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): CNc1nnc(-c2ccc(N(C)C)cc2)s1
InChIKey: RAZDXJFATYJLQG-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 234.33, ALogP 2.31, HBA 5, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): Cn1nccc1C(=O)Nc1ccccc1C(=O)O
InChIKey: QCSHYNRFKADQFN-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.24, ALogP 1.37, HBA 4, HBD 2, PSA 84.22, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: TUGMKUZLERLTAR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.43, ALogP -0.23, HBA 7, HBD 2, PSA 152.94, QED 0.37
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)n1
InChIKey: LMBILQUDBWRRPC-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 346.8, ALogP 2.14, HBA 6, HBD 2, PSA 84.73, QED 0.69
Compound (SMILES): CC(C)NCC(O)c1ccc(N)c(C#N)c1
InChIKey: BUXRLJCGHZZYNE-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.29, ALogP 1.17, HBA 4, HBD 3, PSA 82.07, QED 0.66
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: XNCVJPHSIXJKAI-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  47707 nM (pChEMBL 4.321000099182129)
Descriptors: MW 459.56, ALogP 5.3, HBA 7, HBD 2, PSA 96.87, QED 0.36
Compound (SMILES): O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCOCC1
InChIKey: VXTKTJZUAMCAKX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.35, ALogP 1.38, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OCC[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: WTZHDRHPQXYAKQ-RBXALEHYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 594.68, ALogP 2.61, HBA 11, HBD 1, PSA 155.89, QED 0.08
Compound (SMILES): CCCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BCWAESBWZTVYMK-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.46, ALogP 1.92, HBA 8, HBD 0, PSA 74.71, QED 0.63
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2ncccn2)CC1
InChIKey: ATFGGEHVXFFJLP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.38, ALogP 2.1, HBA 6, HBD 1, PSA 76.58, QED 0.92
Compound (SMILES): N=C(N)SCc1cccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: GMHJYNAZNWGOAK-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 310.38, ALogP 3.59, HBA 4, HBD 2, PSA 80.08, QED 0.57
Compound (SMILES): O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccon1
InChIKey: VHDWLJGVPWNNIJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.32, ALogP 2.45, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CSC3)c(C)c1
InChIKey: BROXJVIXYOWOJZ-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 329.47, ALogP 4.22, HBA 4, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): Cc1nc2cc(N3CCCCC3)c(NC(=O)c3ccncc3)cc2c(=O)n1Cc1ccccc1
InChIKey: URPOFCCSKAJLEG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 453.55, ALogP 4.39, HBA 6, HBD 1, PSA 80.12, QED 0.48
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)COc3ccccc3F)nc2s1
InChIKey: QKEOIWUSXVBAQJ-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 377.4, ALogP 2.54, HBA 8, HBD 0, PSA 82.79, QED 0.61
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc3cc4ccc(C)cc4nc3s2)c1
InChIKey: UJPWETCPYBOXON-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 5.19, HBA 5, HBD 1, PSA 68.29, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1
InChIKey: GVBWJHDMAWXNLK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.5, ALogP 3.7, HBA 6, HBD 2, PSA 93.09, QED 0.69
Compound (SMILES): Cn1cc(Cl)c(C(=O)Nc2cccc(Cl)c2Cl)n1
InChIKey: YNBXFDKKWNTDBO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.56, ALogP 3.63, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)no2)c1
InChIKey: IJUSSEFVNUCAMI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.32, ALogP 5.16, HBA 7, HBD 1, PSA 91.41, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LFECWFYBGZOMON-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 408.93, ALogP 4.16, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): CCc1c(O)nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C)nc1O
InChIKey: WQLAGMMDTNEVTH-NSHDSACASA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 419.5, ALogP 2.71, HBA 8, HBD 2, PSA 105.01, QED 0.54
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Oc2ccccc2F)sc(C(C)=O)c1C
InChIKey: LUMAQQUZTPCNQV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.44, ALogP 3.98, HBA 6, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)cc1
InChIKey: QOSIFTJTSFNDSR-LRQDMMFDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 529.68, ALogP 7.02, HBA 6, HBD 0, PSA 58.51, QED 0.14
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)C(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: MRFCCGDBEJIXFA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 397.26, ALogP 2.21, HBA 5, HBD 1, PSA 84.3, QED 0.81
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2cccc3ccccc23)ccc1O
InChIKey: XAABHYRVSYKXSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.36, ALogP 3.04, HBA 4, HBD 3, PSA 103.7, QED 0.63
Compound (SMILES): COc1ccc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc1OC
InChIKey: JGSRJYYYASWBLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.91, ALogP 3.85, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccco2)c1
InChIKey: QKEPUYQNERUQSB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.25, ALogP 2.27, HBA 4, HBD 2, PSA 75.32, QED 0.48
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1ccc(Cc2ccncc2)cc1
InChIKey: LDHDMUCNQFGVBX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 368.44, ALogP 4.84, HBA 3, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): S=C(NNc1ccnc2cc(Cl)ccc12)Nc1ccc(Cl)cc1Cl
InChIKey: GIFWBZAODHSSMV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 6536.26 nM (pChEMBL 5.179999828338623)
Descriptors: MW 397.72, ALogP 5.51, HBA 3, HBD 3, PSA 48.98, QED 0.4
Compound (SMILES): C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccc(Cl)cc1
InChIKey: XRAPUPJIEDDTAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.78, ALogP 2.67, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): CC(O)CC(C(=O)NNc1ccccc1)C(=O)NNc1ccccc1
InChIKey: JCMQWOCLPITYHB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.4, ALogP 1.66, HBA 5, HBD 5, PSA 102.49, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc2c(c1)OCO2
InChIKey: YJBCOMGMRCSYLB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.35, ALogP 3.27, HBA 4, HBD 1, PSA 50.8, QED 0.95
Compound (SMILES): CC12CCCC(O)(C1)C1CC(C)(C)C1CC2
InChIKey: FUQAYSQLAOJBBC-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 222.37, ALogP 3.75, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1nn(-c2ccc(C)cc2)c(=O)n(C)c1=O
InChIKey: CPOASFUODGCSOZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.82, ALogP 2.15, HBA 7, HBD 1, PSA 95.22, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCOCC2)cc1
InChIKey: YHGKENNQDVSAOI-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 436.33, ALogP 3.68, HBA 5, HBD 0, PSA 48, QED 0.41
Compound (SMILES): Cc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)c(C)c1
InChIKey: HHNKPCVKFFBTKU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.33, ALogP 1.94, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: JXCMKTNWMHNHJK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.37, ALogP 3.7, HBA 7, HBD 0, PSA 93.69, QED 0.52
Compound (SMILES): O=C(O)CCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: IKWWAVVLXMHYLN-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 234.21, ALogP 0.16, HBA 4, HBD 2, PSA 92.16, QED 0.79
Compound (SMILES): COc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1
InChIKey: HNHSFUNDUPSSOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.5, ALogP 2.66, HBA 9, HBD 0, PSA 112.58, QED 0.38
Compound (SMILES): O=C(CSc1ccccn1)c1ccc2c(c1)OCO2
InChIKey: OXLNDAHKKVDTBC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.31, ALogP 2.79, HBA 5, HBD 0, PSA 48.42, QED 0.63
Compound (SMILES): Cc1ccc(SCCN=C(S)Nc2cc(C)ccc2C)cc1
InChIKey: IIIQJAKHUZXUHB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.52, ALogP 5.1, HBA 2, HBD 2, PSA 24.39, QED 0.26
Compound (SMILES): CC(c1ccccc1)c1nnc(NC(=O)Nc2ccccc2)s1
InChIKey: QMPWZOOQBQOZLI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.41, ALogP 4.33, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2Cl)CC1
InChIKey: HSHJFFWYSKKKEB-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 353.88, ALogP 2.36, HBA 3, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CCc1c(-c2nnc(S)n2Cc2ccccc2)csc1C
InChIKey: UTHTVLYHARKYPZ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.47, ALogP 4.21, HBA 5, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): COc1ccc(C2CC(O)(c3ccccc3)Oc3cc(OC)c(OC)c(OC)c32)cc1
InChIKey: IYDPIEGDRKLHSY-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 422.48, ALogP 4.48, HBA 6, HBD 1, PSA 66.38, QED 0.63
Compound (SMILES): CCOC(=O)C(=NC(C)CC)NNc1cccc(C(F)(F)F)c1
InChIKey: AEGLWNHGHXMCRX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.34, ALogP 3.38, HBA 4, HBD 2, PSA 62.72, QED 0.38
Compound (SMILES): CCOCC(=O)Nc1nc2ccc(OC)cc2s1
InChIKey: GDICFSYPOCKURC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.32, ALogP 2.28, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): O=C(NC1CCCCCCC1)c1cccc(Cl)c1
InChIKey: JQICCHSWTFUHFF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 265.78, ALogP 4.18, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: GRJOWGDLZJKCCB-MDZDMXLPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.41, ALogP 2.79, HBA 4, HBD 2, PSA 74.58, QED 0.66
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: LYTQWFRATGAVOB-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 479.03, ALogP 4.38, HBA 6, HBD 2, PSA 101.05, QED 0.55
Compound (SMILES): CC(C)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21
InChIKey: SMHIWFPTLXRTHC-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 307.4, ALogP 3.62, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCn1c2ccccc2c2nnc(N3CCN(c4cc(C)ccc4C)CC3)nc21
InChIKey: MIAPEPSLTVALBX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.5, ALogP 3.94, HBA 6, HBD 0, PSA 50.08, QED 0.53
Compound (SMILES): COC(=O)c1ccc(CN(c2ccccc2OC)S(=O)(=O)c2cccs2)o1
InChIKey: SONLLPZCSVRXJR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.47, ALogP 3.53, HBA 7, HBD 0, PSA 86.05, QED 0.56
Compound (SMILES): Cc1c(NC(=O)Cc2ccc(F)cc2)cccc1-c1nc2cccnc2s1
InChIKey: TWSDXLFRRAGGQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.44, ALogP 4.99, HBA 4, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): C=CCC(CC=C)(NC(=O)c1ccccc1C)c1ccccc1
InChIKey: BNLKCRBPXINFCH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.42, ALogP 4.77, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccccc1
InChIKey: HHANHDMIUFEDEW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 > 29916 nM (pChEMBL 4.52400016784668)
Descriptors: MW 338.41, ALogP 1.54, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc23)cc1[N+](=O)[O-]
InChIKey: YUOOWNPVFAMPNZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 521.49, ALogP 6.19, HBA 9, HBD 3, PSA 165.22, QED 0.16
Compound (SMILES): COc1cc2nc3c(O)n(CCN4CCCCC4)cnc-3c2cc1OC
InChIKey: SZEXTKBMNPOOBH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.43, ALogP 2.74, HBA 7, HBD 1, PSA 72.64, QED 0.76
Compound (SMILES): CCCCOC(=O)Nc1cccc(C(=O)OCC)c1
InChIKey: VMYCVPWLRACKLU-UHFFFAOYSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.31, ALogP 3.21, HBA 4, HBD 1, PSA 64.63, QED 0.63