lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2
InChIKey: XZYAZKFQCIFSJF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.59, ALogP 4.2, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)CSc1nncn1-c1cccnc1
InChIKey: FGFLKOGREYNTOI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.4, ALogP 2.4, HBA 7, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): O=c1oc2c(CN3CCN(CCO)CC3)c(O)ccc2cc1-c1ccccn1
InChIKey: ZPPPXNDLBGFMNT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 381.43, ALogP 1.67, HBA 7, HBD 2, PSA 90.04, QED 0.65
Compound (SMILES): COc1ccc(N=C(S)NCc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: OEIOEBNDURDZIB-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 381.48, ALogP 2.06, HBA 5, HBD 3, PSA 103.01, QED 0.4
Compound (SMILES): c1cncc(Cc2cc3ccccc3[nH]2)c1
InChIKey: ZDLSWUIHNOOYCF-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 208.26, ALogP 3.15, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3ccccc3-c3ccco3)C2)c1
InChIKey: BIYPQECYHGGIJC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.51, ALogP 4.77, HBA 4, HBD 1, PSA 45.84, QED 0.63
Compound (SMILES): CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIKey: SIYFFUFRWMYNJE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.41, ALogP 1.35, HBA 7, HBD 1, PSA 85.15, QED 0.69
Compound (SMILES): Cn1cc(CN2CCC(C(O)c3cccs3)CC2)c(-c2cccc(Cl)c2)n1
InChIKey: HJBUABKQNAYROZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.96, ALogP 4.75, HBA 5, HBD 1, PSA 41.29, QED 0.67
Compound (SMILES): C=CCOc1ccc(Br)cc1CNCCO.Cl
InChIKey: RHDVRKSGVMFPCJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.17, ALogP 2.1, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): COc1cccc(CN(C)C(=O)c2csc3c2CCCC3)c1OC
InChIKey: LEVXFEJWWNZVOH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.46, ALogP 3.92, HBA 4, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): CCc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(F)cc1)=N2
InChIKey: MMPWKEKBGDPMPG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.4, ALogP 4.73, HBA 5, HBD 1, PSA 79.89, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCn3c2nc2ccccc23)cc1
InChIKey: ILBZGBFJZCQPJD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.38, ALogP 2.25, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: NAEMBLZZGOWVFS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 403.46, ALogP 0.84, HBA 6, HBD 1, PSA 110.01, QED 0.72
Compound (SMILES): CCCCC(Sc1nc(C)c(Cc2ccccc2)c(O)n1)C(=O)O
InChIKey: CQKPUBAOCCCNJW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.45, ALogP 3.82, HBA 5, HBD 2, PSA 83.31, QED 0.56
Compound (SMILES): CCc1nnc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)s1
InChIKey: MNOXZMYWKPFITB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.43, ALogP 3.96, HBA 6, HBD 1, PSA 80.66, QED 0.59
Compound (SMILES): Cc1cnc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)s1
InChIKey: UUMIEFNWZNCHBT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.82, ALogP 3.1, HBA 4, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): COc1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2CCc1ccccc1
InChIKey: BLNGJDYGUUGBOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.36, ALogP 3.09, HBA 4, HBD 0, PSA 77.12, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)ccc1Cl
InChIKey: ZIGGQMZOXKWPJJ-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 425.87, ALogP 2.47, HBA 5, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): Cc1ccccc1CC(=O)Nc1ccc2c(c1)CCC2
InChIKey: DXTABBBRFJTLOY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 265.36, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Oc1ccc(C(=O)OC)cc1
InChIKey: GAFGBBJRGHFCTC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.4, ALogP 3.03, HBA 9, HBD 0, PSA 105.43, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCC(C)C4)no1
InChIKey: CRAFLKAIXAHKQQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.57, ALogP 4.97, HBA 7, HBD 1, PSA 80.91, QED 0.47
Compound (SMILES): COc1ccc(-c2c(=O)n(OCc3ccccc3[N+](=O)[O-])c3ccccc3[n+]2[O-])c(OC)c1
InChIKey: QHGZLRSSZNEODT-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 449.42, ALogP 2.86, HBA 8, HBD 0, PSA 119.77, QED 0.18
Compound (SMILES): O=C(c1cccs1)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIKey: RYODVQITGKXGGG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.48, ALogP 4.25, HBA 7, HBD 2, PSA 71.84, QED 0.49
Compound (SMILES): Cc1ccccc1Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIKey: BRRHHEDUCCMEEP-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 415.5, ALogP 2.66, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: WPEFRVLFTSYXQL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.33, ALogP 4.64, HBA 4, HBD 1, PSA 81.47, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)Oc3ccccc3)sc2c1
InChIKey: OUTIPPMKDARHOO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.41, ALogP 3.31, HBA 6, HBD 1, PSA 85.36, QED 0.78
Compound (SMILES): CCOc1ccccc1C1CC(=O)Nc2cc(OC)c(OC)c(OC)c21
InChIKey: YDHIVRPRJKHEDO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.41, ALogP 3.59, HBA 5, HBD 1, PSA 66.02, QED 0.86
Compound (SMILES): Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c(C)c1
InChIKey: RWIBVTNKTVPUKH-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 295.38, ALogP 3.27, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1
InChIKey: XWCHPNROULYJDU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.53, ALogP 3.91, HBA 7, HBD 2, PSA 96.87, QED 0.59
Compound (SMILES): CCOc1ccc(N(C(=O)/C=C/C(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccccc2C)cc1
InChIKey: LDACFLGZTYGMTD-ISLYRVAYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 530.63, ALogP 5.02, HBA 6, HBD 2, PSA 113.77, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIKey: AJBRGTNOAPZBPH-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.25, ALogP 2.91, HBA 4, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LLEWJCQJNRCKQA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.36, ALogP 2.75, HBA 6, HBD 0, PSA 59.08, QED 0.72
Compound (SMILES): CCOc1ccc(/C=C2\C(=O)c3ccccc3OC2c2ccccc2)cc1
InChIKey: KLQSFWNYUJSBCY-LTGZKZEYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.42, ALogP 5.49, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): COC(=O)CCN(C(C)=O)c1ccc(N)cc1
InChIKey: GYUHFLKVQOIMBV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.27, ALogP 1.18, HBA 4, HBD 1, PSA 72.63, QED 0.63
Compound (SMILES): COc1cccc(-n2cc(CN(C)Cc3nc(Cc4cccc(F)c4)no3)cn2)c1
InChIKey: IALVPKPBUFUDBQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.45, ALogP 3.63, HBA 7, HBD 0, PSA 69.21, QED 0.44
Compound (SMILES): COc1ccc(C2(O)CCN(C(=O)c3c(F)cccc3F)CC2)cc1
InChIKey: FBNHTSIUKFVGOM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.36, ALogP 3.1, HBA 3, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2cccs2)n1
InChIKey: NDCQNOSPHOIKSV-BQYQJAHWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.32, ALogP 3.1, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NNC(=O)c1cccnc1
InChIKey: YTBWCFUTANFPRB-GDNBJRDFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.39, ALogP 2.9, HBA 6, HBD 2, PSA 91.4, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1
InChIKey: YNJRFUJTYVYNBC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.45, ALogP 3.69, HBA 6, HBD 1, PSA 107.77, QED 0.42
Compound (SMILES): COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccccc3)c2=O)cc1
InChIKey: VNTRLGNNNPEXBO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.34, ALogP 1.79, HBA 5, HBD 2, PSA 93.19, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: GJCMPSFDXTZWFO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 491.55, ALogP 1.51, HBA 8, HBD 2, PSA 152.94, QED 0.42
Compound (SMILES): CC(=O)c1ccc(N2CCN(Cc3nc(Cc4ccccc4)no3)CC2)cc1
InChIKey: ALFRYLCZVYEAPZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.46, ALogP 3.19, HBA 6, HBD 0, PSA 62.47, QED 0.62
Compound (SMILES): O=C1CCC(C(=O)OCc2cc(Cl)ccc2OC(F)F)N1
InChIKey: YDHYMUSMEPVNRW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.69, ALogP 2.26, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC1CC(NC(=O)c2nc[nH]n2)CC(C)(C)C1
InChIKey: FZDGDQZXMLTTGG-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 236.32, ALogP 1.75, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COC(=O)c1ccccc1N=C(S)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: CZUZRPHXEPWAIO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.49, ALogP 3.22, HBA 5, HBD 1, PSA 54.37, QED 0.38
Compound (SMILES): COc1ccc(C(C#N)N2CCC(c3ccccc3)=N2)cc1OC
InChIKey: OGMZXAXZDKRYNZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.38, ALogP 3.38, HBA 5, HBD 0, PSA 57.85, QED 0.85
Compound (SMILES): CCC1=NC(c2ccc(Br)cc2)N(O)C1(C)C
InChIKey: SFRRKRUPUFUMEC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.2, ALogP 3.78, HBA 3, HBD 1, PSA 35.83, QED 0.9
Compound (SMILES): CC(C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: VHIISWRRWNOZME-FMIVXFBMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.38, ALogP 3.38, HBA 4, HBD 2, PSA 101.34, QED 0.47
Compound (SMILES): CCN=C(S)NC(=Nc1ccc(OC)cc1)Nc1nc(C)cc(C)n1
InChIKey: YMCGAWKAIDYMTC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.47, ALogP 3.1, HBA 5, HBD 3, PSA 83.79, QED 0.44
Compound (SMILES): CCOP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccccc2F)N1C
InChIKey: SIIBTCDRPMBTNE-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 391.41, ALogP 3.24, HBA 6, HBD 0, PSA 66.44, QED 0.73
Compound (SMILES): CC(C)(O)C(=O)N=Nc1c(O)[nH]c2ccccc12
InChIKey: MLNNMNOOJPNTDZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.25, ALogP 2.25, HBA 4, HBD 3, PSA 98.04, QED 0.71
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)c1
InChIKey: MSFIGNAPZMKMQX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.5, ALogP 3.65, HBA 8, HBD 2, PSA 110.64, QED 0.52
Compound (SMILES): NNC(=O)CNC(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccccc1
InChIKey: SZWFOXJMXQEGLC-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 408.89, ALogP 3.26, HBA 4, HBD 4, PSA 96.25, QED 0.27
Compound (SMILES): CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: TWLBILDSHPFUGT-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 408.52, ALogP 3.44, HBA 3, HBD 0, PSA 57.69, QED 0.65
Compound (SMILES): Cc1cccc2c1NC(=O)/C2=C\C(=O)c1cccs1
InChIKey: CUXJHQSDEDMQMM-FLIBITNWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 269.32, ALogP 3.27, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CC(C)c1ccc(NC(=N)NC(=N)N)cc1.Cl
InChIKey: AKERFPSJUXZACY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.29, ALogP 1.64, HBA 2, HBD 5, PSA 97.78, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)CBr
InChIKey: MDZFMZALZSZQSM-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 330.63, ALogP 4.35, HBA 3, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC
InChIKey: KOOKSVAULNEAMZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.5, ALogP 5.31, HBA 8, HBD 1, PSA 115.24, QED 0.33
Compound (SMILES): CCOc1ccc(CCNC(=O)C[S+]([O-])Cc2nc(-c3ccc(C)cc3)oc2C)cc1
InChIKey: ZQAOKFWUCKLBLS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.57, ALogP 3.96, HBA 5, HBD 1, PSA 87.42, QED 0.48
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3c[nH]nn3)sc2c1
InChIKey: DHRVKNBIBLNVAG-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 335.41, ALogP 2.54, HBA 7, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): Nc1nc(Nc2ccccc2Br)nc(C(F)(F)F)n1
InChIKey: NWRMCCBVCNSZHD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.1, ALogP 2.98, HBA 5, HBD 2, PSA 76.72, QED 0.88
Compound (SMILES): CC1CCCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIKey: NSUPOSXSXVIISN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.55, ALogP 2.92, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): Cc1ncoc1C(=O)Nc1ccccc1C(N)=O
InChIKey: DWIUCVPMVWCRTD-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.24, ALogP 1.33, HBA 4, HBD 2, PSA 98.22, QED 0.85
Compound (SMILES): NNC(=O)c1nn(-c2ccc(Cl)cc2)cc1O
InChIKey: BOXSGZRAFPBQHN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.66, ALogP 0.83, HBA 5, HBD 3, PSA 93.17, QED 0.42
Compound (SMILES): COc1cccc(-c2ccc(SCC(=O)N3CCc4ccccc43)nn2)c1
InChIKey: DHFJKYIYFMKUTC-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 377.47, ALogP 3.83, HBA 5, HBD 0, PSA 55.32, QED 0.63
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(OC)cc2)cc(C(=O)OC)c1
InChIKey: OCBMTCHQJBXKGZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.36, ALogP 2.45, HBA 6, HBD 1, PSA 90.93, QED 0.8
Compound (SMILES): CCn1c(-c2cccs2)nc2ccccc21
InChIKey: MODUAZNRGDRCNF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.32, ALogP 3.78, HBA 3, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): CN(CCc1nc2ccccc2[nH]1)Cc1nc(CC2CC2)no1
InChIKey: YBMYBFRMKYVYDG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.39, ALogP 2.57, HBA 5, HBD 1, PSA 70.84, QED 0.73
Compound (SMILES): CCC1(C)Cc2c(sc3nc(SC)n(Cc4ccccc4)c(=O)c23)CO1
InChIKey: JPXYHOBNHQMQME-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.54, ALogP 4.47, HBA 6, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): CN(C)CCCNC(=O)c1cc2c3ccccc3n(C)c2s1
InChIKey: CTEWFSJFJOWRPL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.44, ALogP 3.07, HBA 4, HBD 1, PSA 37.27, QED 0.73
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIKey: NUWGJRVRNFNVFT-QPJJXVBHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.38, ALogP 2.62, HBA 5, HBD 2, PSA 101.93, QED 0.79
Compound (SMILES): CCOCCCN=C(S)N(CCN(C)C)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: MCCDKKFLNAIHFM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.59, ALogP 2.79, HBA 7, HBD 2, PSA 79.65, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccccc2Cl)c2nnnn2C(C)(C)C)CC1.Cl
InChIKey: JNXAICPXKQMTEB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.98, ALogP 4, HBA 7, HBD 0, PSA 59.31, QED 0.6
Compound (SMILES): COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4c(C)cc(C)cc42)N2CCC[C@@H]32)sc(C)c1C
InChIKey: JPXBQLTVTVRGNQ-VDDIBKCXSA-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 493.59, ALogP 3.2, HBA 7, HBD 1, PSA 96.02, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nccs3)CC2)cc1
InChIKey: PQIPICNMHDPXSX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.48, ALogP 2.19, HBA 6, HBD 1, PSA 88.6, QED 0.86
Compound (SMILES): NNC(=O)CSCc1ccc(Cl)cc1Cl
InChIKey: DJPHAVXHYJUQKF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.17, ALogP 2.22, HBA 3, HBD 2, PSA 55.12, QED 0.5
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccc(F)cc2)c2ccccc2n1
InChIKey: JONSZNRJFUOKMD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.42, ALogP 4.87, HBA 4, HBD 0, PSA 42.85, QED 0.38
Compound (SMILES): CC(=O)N1CCCN(Cc2nc(C3(c4ccc(C)cc4)CCCC3)no2)CC1
InChIKey: ALWFIODDBBOZOB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.51, ALogP 3.29, HBA 5, HBD 0, PSA 62.47, QED 0.81
Compound (SMILES): Cc1nc(SC(C)C(=O)Nc2cccc(C(F)(F)F)c2)c2c(C)c(C(=O)O)sc2n1
InChIKey: HVSBWETXVCJPLJ-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 455.48, ALogP 5.14, HBA 6, HBD 2, PSA 92.18, QED 0.41
Compound (SMILES): COc1ccc(CC(=O)NNC2=Nc3cccc4cccc2c34)cc1
InChIKey: ZKRUHLQNDKHOCC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.38, ALogP 3.1, HBA 4, HBD 2, PSA 62.72, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc2[nH]cnc2c1
InChIKey: MNJZHWWZXOBUSF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.27, ALogP 2.54, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): CCCN(CCC)CCOc1cc(C)ccc1C(C)C.O=C(O)C(=O)O
InChIKey: XUIFPEGOIQNFKB-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 10905 nM (pChEMBL 4.960000038146973)
Descriptors: MW 277.45, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: NJHSJQIEBNIAKZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.5, ALogP 2.33, HBA 8, HBD 1, PSA 145.15, QED 0.33
Compound (SMILES): O=C(NNc1nc2c(F)cc(F)cc2s1)c1ccccc1
InChIKey: SXGYAZNWAGLBES-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 305.31, ALogP 3.33, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)s1
InChIKey: BYEAHTVDWWLKIM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.36, ALogP 2.74, HBA 5, HBD 2, PSA 83.56, QED 0.78
Compound (SMILES): COc1ccccc1Nc1nc(C)c(C(=O)Nc2ccccc2)s1
InChIKey: VHDVQZLGAWEMGP-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 339.42, ALogP 4.46, HBA 5, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): COCC(=O)Nc1ccc2c(c1)OCC(=O)N2Cc1ccccc1F
InChIKey: VDJKZWXIFRNMAH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.34, ALogP 2.34, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): Cc1ccc(CNC(=O)/C=C/c2cccs2)cc1
InChIKey: MCKNEKIYWFXGCV-CMDGGOBGSA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 257.36, ALogP 3.39, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIKey: CRHZRKFPKPARCC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.89, ALogP 1.73, HBA 10, HBD 2, PSA 146.5, QED 0.4
Compound (SMILES): CN(CCc1cn[nH]c1)Cc1nc(C(c2ccccc2)c2ccccc2)no1
InChIKey: WFFZWQSPPINCKJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.46, ALogP 3.65, HBA 5, HBD 1, PSA 70.84, QED 0.51
Compound (SMILES): O=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1cc2ccccc2oc1=O
InChIKey: FKIZCSAKSFIFST-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.52, ALogP 5.46, HBA 4, HBD 2, PSA 75.1, QED 0.21