lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)NC1CCCCCC1
InChIKey: UXAHGCRRTODSNS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.43, ALogP 3.4, HBA 5, HBD 2, PSA 100.92, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(O)cc1)=[N+]2C.[I-]
InChIKey: ZJTWHJGIXFUEQE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.41, ALogP 3.9, HBA 3, HBD 1, PSA 49.54, QED 0.68
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3c(c2)CCC3)c2ccccc2c1=O
InChIKey: GDVXASCZXDZDES-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. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 333.39, ALogP 2.6, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: YMEYVTRNCWQUKW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.45, ALogP 5.17, HBA 5, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): COc1ccc(C(C)=O)cc1COc1ccc(Cl)c(C)c1
InChIKey: JYCIAPZPVCQSNP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.77, ALogP 4.44, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): COc1ccccc1-n1c(SCc2cc(=O)oc3cc(O)ccc23)nc2ccccc2c1=O
InChIKey: UMSGIMVEXVMBMK-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 458.5, ALogP 4.5, HBA 8, HBD 1, PSA 94.56, QED 0.24
Compound (SMILES): Cn1cnnc1SC(C(=O)c1ccccc1)c1ccccc1
InChIKey: XNYLPEHDARLIIN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.39, ALogP 3.53, HBA 5, HBD 0, PSA 47.78, QED 0.53
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Br)c(O)c2ccccc21
InChIKey: ZGKFLGVGABDSQB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.26, ALogP 2.56, HBA 5, HBD 3, PSA 100.43, QED 0.56
Compound (SMILES): O=C(NCC1CCCO1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: YYQCPOWZMNFGSQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.34, ALogP 1.17, HBA 5, HBD 2, PSA 80.56, QED 0.89
Compound (SMILES): CCCn1c2c(c(O)c(C(=O)Nc3ccc(OC)cc3)c1=O)CCCC2
InChIKey: YUIPZUPLPRWDRU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.42, ALogP 3.1, HBA 5, HBD 2, PSA 80.56, QED 0.86
Compound (SMILES): COc1ccc(OCCSc2[nH]cnc3ncnc2-3)cc1
InChIKey: JRNBZRFZOCTWSP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.36, ALogP 2.48, HBA 6, HBD 1, PSA 72.92, QED 0.43
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIKey: GLWDKUGOBKLPAM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.38, ALogP 2.96, HBA 7, HBD 1, PSA 103.43, QED 0.52
Compound (SMILES): COc1ccc(N/C=C2/C(=O)N(c3cccc(C)n3)C(=O)c3ccccc32)cc1
InChIKey: JYCABLGMXHFVLB-XSFVSMFZSA-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 385.42, ALogP 4.04, HBA 5, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): Cc1cccc(Oc2ccccc2N)c1
InChIKey: FIOLZDYDNLDKJZ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 199.25, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): Cc1csc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1
InChIKey: HQOCCUAIRPOHNQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.49, ALogP 4.31, HBA 6, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): COc1cccc(Oc2ccc(N)cn2)c1
InChIKey: MZXBOWPVJDFSKP-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 216.24, ALogP 2.46, HBA 4, HBD 1, PSA 57.37, QED 0.86
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCCCn2ccnc2)c1
InChIKey: QFKJSQQSGRZHAG-RCCKNPSSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  74189 nM (pChEMBL 4.130000114440918)
Descriptors: MW 452.52, ALogP 3.86, HBA 7, HBD 1, PSA 97.76, QED 0.24
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccccn2)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIKey: DKKIFPJZIAESRV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.01, ALogP 4, HBA 8, HBD 0, PSA 72.2, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)[nH]n2)cc1
InChIKey: HRDCRGDKFGHPHP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 3.76, HBA 3, HBD 1, PSA 47.14, QED 0.79
Compound (SMILES): O=C(NNc1nc2c(F)cccc2s1)c1cc(=O)c2ccccc2o1
InChIKey: CYHQLWNMDRQAIK-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 355.35, ALogP 3.3, HBA 6, HBD 2, PSA 84.23, QED 0.55
Compound (SMILES): Cc1nc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc2s1
InChIKey: OTUNYECJFRNTMW-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 353.45, ALogP 3.35, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccccc2)-c2c1c1ccccc1n2CC(O)CCl
InChIKey: NBIATHZNXOUSOE-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 405.93, ALogP 4.93, HBA 4, HBD 1, PSA 42.98, QED 0.49
Compound (SMILES): CC1=CC(c2ccc(Cl)cc2)n2nc(NS(=O)(=O)c3ccc(C)cc3)nc2N1
InChIKey: NVSLSCZRXVATGJ-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 415.91, ALogP 3.96, HBA 6, HBD 2, PSA 88.91, QED 0.67
Compound (SMILES): c1ccc(N2CCN(c3nc4cc5c(cc4s3)OCO5)CC2)cc1
InChIKey: XEMVIBHBAFSZDA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 3.35, HBA 6, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2nc(-c3ccccc3)no2)cc1
InChIKey: UNTLCMWQYQVLSC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  6270 nM (pChEMBL 5.203000068664551)
Descriptors: MW 435.51, ALogP 4.14, HBA 6, HBD 0, PSA 85.53, QED 0.41
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc(OC)c2)cc1
InChIKey: GYRHMTXUWHKJPD-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 391.43, ALogP 2.71, HBA 7, HBD 0, PSA 67.39, QED 0.54
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)o3)SC2=S)c1
InChIKey: WFLQWQMYORDWLX-WQRHYEAKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.01, ALogP 6.33, HBA 6, HBD 1, PSA 70.75, QED 0.25
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3sccc3n2CC)cc1OCC
InChIKey: JCBNYRQBOBHTJJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.52, ALogP 4.49, HBA 5, HBD 1, PSA 52.49, QED 0.59
Compound (SMILES): Cc1ccn2c(NC(C)(C)C)c(-c3cccs3)nc2c1
InChIKey: RMZISRYKSUXTJQ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.42, ALogP 4.58, HBA 4, HBD 1, PSA 29.33, QED 0.75
Compound (SMILES): Cn1cccc1C(=O)C(=O)Nc1cccc(Cl)c1Cl
InChIKey: GWGAGRASMJECQT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.14, ALogP 3.15, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIKey: SJJHLSHNFYZFLU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.34, ALogP 4.26, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1ccoc1
InChIKey: WEOGYWCHMXAVEI-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 32430 nM (pChEMBL 4.489999771118164)
Descriptors: MW 271.28, ALogP 1.9, HBA 4, HBD 2, PSA 74.58, QED 0.87
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DWLQQSQXUARJQP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.5, ALogP 4.92, HBA 3, HBD 1, PSA 35.16, QED 0.53
Compound (SMILES): Clc1ccc(-c2cnn3c(-c4ccncc4)ccnc23)cc1
InChIKey: RYISQSLNPJNSPR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.76, ALogP 4.11, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)NCc3ccccn3)s2)cs1
InChIKey: BHWLTOYXZZECHF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.48, ALogP 3.05, HBA 6, HBD 1, PSA 71.95, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIKey: QHKZHPLCNDBAQP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.33, ALogP 3.33, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12
InChIKey: BQDGEDFIIGLRBJ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.29, ALogP 1.84, HBA 6, HBD 1, PSA 93.9, QED 0.72
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: LWNPBOWNHDJFJO-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 345.31, ALogP 3.02, HBA 6, HBD 2, PSA 111.96, QED 0.65
Compound (SMILES): CN1Cc2c(N3CCOCC3)nc3sc(C(=O)c4ccccc4)c(N)c3c2CC1(C)C
InChIKey: QHMUOEVTKHJYIA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.58, ALogP 3.71, HBA 7, HBD 1, PSA 71.69, QED 0.63
Compound (SMILES): CCOc1ccc(CN(C)C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIKey: NSDHFKSOTNRSEI-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 421.88, ALogP 4.11, HBA 6, HBD 1, PSA 93.94, QED 0.48
Compound (SMILES): Cc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1.[Cl-]
InChIKey: MLOCYDGNBXFCBU-UHFFFAOYSA-M
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 410.6, ALogP 5.08, HBA 3, HBD 0, PSA 30.18, QED 0.49
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccs2)cc1
InChIKey: QBTGMKJIHVEGEW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.55, ALogP 4.76, HBA 8, HBD 1, PSA 78.27, QED 0.43
Compound (SMILES): O=C(c1ccc(N2C(=O)C3CCCCC3C2=O)cc1)N1CCCCC1
InChIKey: HTHWIJDCOAXICQ-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 340.42, ALogP 2.99, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): O=C(COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2)NCc1ccccc1
InChIKey: RLBNCWOEQDYXSW-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 379.46, ALogP 4.05, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1
InChIKey: NYOLDTNZXBODDV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.89, ALogP 5.12, HBA 5, HBD 1, PSA 94.61, QED 0.51
Compound (SMILES): CC(=O)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(F)cc1
InChIKey: NZZVNBNQOIWHKB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 357.3, ALogP 2.34, HBA 5, HBD 0, PSA 100.83, QED 0.47
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3cccc(C)c3)c2cc1OC
InChIKey: NYTUWWIBPCHWPE-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 427.48, ALogP 5.72, HBA 5, HBD 0, PSA 49.17, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCC1CCCO1
InChIKey: UMXHULPOVLFJHP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 390.49, ALogP 3.83, HBA 7, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): CCc1c(C)nc(N)nc1N1N=C1SC(C(C)=O)C(C)=O
InChIKey: TZJCMLRMAOJSIU-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 307.38, ALogP 1.3, HBA 8, HBD 1, PSA 101.31, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(O)c(O)c2)cc1
InChIKey: MHKOWROBOVEKIU-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 542.6, ALogP 3.63, HBA 8, HBD 4, PSA 149.68, QED 0.25
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccccc1
InChIKey: CNYWYYPTPREXIJ-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 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): COc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: PYJIHFDSIJSSEA-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 436.52, ALogP 3.24, HBA 8, HBD 1, PSA 114.63, QED 0.54
Compound (SMILES): CCc1cc(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)on1
InChIKey: RDTZHYIKUCEPIX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells by membrane depolarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.51, ALogP 3.43, HBA 6, HBD 1, PSA 76.83, QED 0.73
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(Br)o2)nc1C
InChIKey: SEDOUZDXUVBHBG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.18, ALogP 3.26, HBA 5, HBD 1, PSA 72.2, QED 0.88
Compound (SMILES): COc1ccc2nc(CC(C)(C)CC(=O)O)c[n+]([O-])c2c1
InChIKey: FCAOOSMLUZTAOT-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 290.32, ALogP 1.92, HBA 4, HBD 1, PSA 86.36, QED 0.67
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: VHPFJRJCFFRMJJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.43, ALogP 3.56, HBA 8, HBD 1, PSA 119.17, QED 0.45
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIKey: GYDOEUQAVKHYAM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.32, ALogP 4.36, HBA 5, HBD 2, PSA 83.96, QED 0.49
Compound (SMILES): CCC1CC2(C)C3=C(CCC3)CC[N+]2(C)C1.[I-]
InChIKey: WYULJJZJESDBBZ-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.38, ALogP 3.51, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): Nc1c(C(=O)NCCc2ccccc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: HYSUGLKSRZLJMF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.58, ALogP 3.57, HBA 6, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccccc1C(=O)O
InChIKey: WZJICDDFBDLKPE-CMDGGOBGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.37, ALogP 2.82, HBA 5, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)CNCC3CCCO3)cc12.O=C(O)C(=O)O
InChIKey: DYDVMADZFQGJQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.58, ALogP 3.93, HBA 7, HBD 2, PSA 81.95, QED 0.44
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1)N1CCCCCC1
InChIKey: OARKARSCCJXROT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.81, ALogP 3.9, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1cccc(C)c1
InChIKey: BUOCHIBEJUTSRW-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 353.45, ALogP 4.68, HBA 3, HBD 3, PSA 66.48, QED 0.28
Compound (SMILES): CC(=O)Oc1ccccc1-c1nc(C)nc(N(C)C(C)=O)n1
InChIKey: KNUPSOQBRNCEBG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.32, ALogP 1.76, HBA 6, HBD 0, PSA 85.28, QED 0.63
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIKey: IGZYAPOKLQVVTJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.4, ALogP 3.13, HBA 5, HBD 0, PSA 89.75, QED 0.59
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2ccccc2)CC1
InChIKey: WVHNBCMSLPMEJC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 463.99, ALogP 2.85, HBA 5, HBD 0, PSA 70.16, QED 0.66
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)C1CCCN1C(=O)c1cccs1
InChIKey: PKFPSCYJZUISCT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.47, ALogP 1.7, HBA 7, HBD 2, PSA 118.8, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc([S+]([O-])CC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: HOPVGZYLIFZCOP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.43, ALogP 1.85, HBA 7, HBD 0, PSA 126.64, QED 0.3
Compound (SMILES): Cc1cccc(OCC(=O)N2CCN(C(=O)CCC3CCCC3)CC2)c1
InChIKey: PTLOTUSEOGPICX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.48, ALogP 3.02, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(Cl)c2)no1
InChIKey: CKBMRUVXIVHHLM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 434.84, ALogP 5.17, HBA 6, HBD 1, PSA 96.78, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1
InChIKey: FGZVZXHVLOQRLE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.31, ALogP 1.38, HBA 5, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): O=C(c1ccccc1)c1ccc(-c2ccc(O)cc2)cc1
InChIKey: IURCXIQRULDEEY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.32, ALogP 4.29, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2NCCc2ccccc2)n1
InChIKey: IHKPNUMZCJAYRJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.43, ALogP 4.09, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): O=C1/C(=C/Nc2cccc(O)c2)c2ccccc2C(=O)N1c1ccc2c(c1)OCO2
InChIKey: GSSZOHMKMACEQS-XDHOZWIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.39, ALogP 3.76, HBA 6, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): CCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC(C)C3)CC1
InChIKey: NWBQZFLOWPDTGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.5, ALogP 2.32, HBA 5, HBD 1, PSA 59.37, QED 0.91
Compound (SMILES): CCCCCCn1c(NCC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MPDUJQDXXINYBS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 1.45, HBA 7, HBD 1, PSA 73.85, QED 0.79
Compound (SMILES): CCc1ccc(CC2S/C(=C(\C#N)C(C)=O)NC2=O)cc1
InChIKey: IEPIEQKNJGOACF-DTQAZKPQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.38, ALogP 2.35, HBA 4, HBD 1, PSA 69.96, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1
InChIKey: WSQONZCVQLEYMW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.94, ALogP 6.13, HBA 7, HBD 2, PSA 80.05, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccnc(-c2cccnc2)n1
InChIKey: GTZVHFRMLFQDFR-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 3.84, HBA 4, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)nc1C
InChIKey: GUAPUFQMPXGYKR-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 404.48, ALogP 2.33, HBA 10, HBD 1, PSA 111.89, QED 0.47
Compound (SMILES): CC(c1ccccc1)N1CCn2c(nc3cc(NC(=O)c4cccs4)ccc32)C1
InChIKey: HXQGZRIPOTUXCY-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 402.52, ALogP 4.93, HBA 5, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CCNC(=O)c3ccco3)cc12
InChIKey: WNBWFTMXHTVNPW-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.35, ALogP 3.12, HBA 4, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): Cc1csc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: MZEHHDHNBJCWQO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.55, ALogP 2.97, HBA 6, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): c1cncc(Nc2nc(-c3cccs3)cs2)c1
InChIKey: IQYQAXDKOUKTST-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.36, ALogP 4.01, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: QUQQVORGDXYUKQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.54, ALogP 3.74, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)C2CC(c3ccc(OC)c(OC)c3)=NO2)cc1OC
InChIKey: YZDJXSFRXSZRSK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.4, ALogP 2.85, HBA 7, HBD 1, PSA 87.61, QED 0.79
Compound (SMILES): COc1ccc(N=C(S)NCCc2ccccc2OC)c(OC)c1
InChIKey: JTGMTOAHWAOHKW-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  13703 nM (pChEMBL 4.86299991607666)
Descriptors: MW 346.45, ALogP 3.46, HBA 4, HBD 2, PSA 52.08, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: MDFBNEMEBMQFDT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)c1
InChIKey: LZCZJZANLRYUIY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.38, ALogP 3.63, HBA 7, HBD 3, PSA 119, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2cccs2)n(-c2ccccc2)n1
InChIKey: KUMFCNCSLBWZKE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.38, ALogP 3.33, HBA 7, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): CN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCC3)c3ccccc23)c2ccccc21
InChIKey: RVTGQWNIFIKVSL-RCCKNPSSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.49, ALogP 4.17, HBA 3, HBD 0, PSA 45.55, QED 0.62