lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C.Cl
InChIKey: VVVBEGCMXMZACT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.87, ALogP 3.05, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc5ccccc5c4)nc3c2)cc1
InChIKey: ZSFLWXBXMUCGLO-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 459.53, ALogP 5.1, HBA 5, HBD 2, PSA 93.31, QED 0.35
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(C(=O)c3cc4sccc4n3C)C2)cc1
InChIKey: CSEUHNGUHPYJQA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.56, ALogP 3.76, HBA 4, HBD 1, PSA 54.34, QED 0.7
Compound (SMILES): CCCC(=O)C1=C(Nc2ccc(OC)cc2OC)CC(C)(C)CC1=O
InChIKey: FVUGNWXCLJWBFP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.44, ALogP 4.13, HBA 5, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): COCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: VWJSKICDWRRKPJ-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 368.35, ALogP 3, HBA 6, HBD 2, PSA 99.03, QED 0.72
Compound (SMILES): O=C(NCc1ccco1)C(c1ccccc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: CSQWSUFDBYXQPI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.53, ALogP 3.09, HBA 7, HBD 1, PSA 102.49, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(CO)o2)cc1
InChIKey: DMKQQSCPXCUMKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.26, ALogP 2.62, HBA 4, HBD 1, PSA 59.67, QED 0.84
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIKey: IYGAFNCDLOTHIO-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.39, ALogP 1.54, HBA 7, HBD 3, PSA 123.68, QED 0.23
Compound (SMILES): COc1ccc2oc(=O)c(-c3nnc(NCc4ccco4)s3)cc2c1
InChIKey: FGEUBEAAGNLPJP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.38, ALogP 3.53, HBA 8, HBD 1, PSA 90.39, QED 0.55
Compound (SMILES): CCOc1ccc(C(=O)Nc2nc(C)c(C(=O)OC)s2)cc1
InChIKey: JEKMQQJXACTRKL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 320.37, ALogP 2.89, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): CCCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: VDJBEDQSQAIJLA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.33, ALogP 4.19, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)c1cc(-c2ccccn2)c(N2CCOCC2)s1
InChIKey: UXPZZGHVSYVHDK-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 419.33, ALogP 5.18, HBA 5, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: NVKUTBBIRARUSM-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 458.52, ALogP 5.68, HBA 5, HBD 1, PSA 75.02, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1OC
InChIKey: ZNAVFKTWAYLACV-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 380.4, ALogP 3.48, HBA 5, HBD 2, PSA 89.8, QED 0.65
Compound (SMILES): O=C(NCCc1ccccc1)c1cccs1
InChIKey: SVHHJXHDSWNWNG-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 231.32, ALogP 2.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(Nc1cccnc1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: KJESCRMXEKTEKR-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 307.31, ALogP 1.91, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZMVOSXWFIBSYRX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481, ALogP 4.28, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1ccc(CCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIKey: NORFQZJFEUVXFP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.4, ALogP 4.32, HBA 5, HBD 0, PSA 53.08, QED 0.52
Compound (SMILES): COc1ccc2cnnc(O)c2c1OC
InChIKey: RMKSXDYWMIAVBW-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 206.2, ALogP 1.35, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): CNc1ncc(C(=O)c2ccccc2)s1
InChIKey: ACIORWSBZIKYKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.28, ALogP 2.42, HBA 4, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2nc3ccccc3s2)n1
InChIKey: AOYHJTKPERTRGO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.44, ALogP 3.43, HBA 6, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)nc1CN(Cc1ccccn1)CC1CCCO1
InChIKey: QIGOWXGFIUHTLG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 381.45, ALogP 4.37, HBA 5, HBD 0, PSA 51.39, QED 0.61
Compound (SMILES): CCCNC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: NLBAIDWNPBICRH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 4.16, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1sc(NC(=O)c2cccs2)c(C(=O)OC(C)C)c1C
InChIKey: JSGVQDPOHUTVCT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.44, ALogP 4.24, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccccc3)n2)nc1
InChIKey: LKVAWRWPFQPZAP-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.31, ALogP 2.93, HBA 6, HBD 1, PSA 97.6, QED 0.59
Compound (SMILES): Brc1cc2c(cc1Cn1c(-c3cncs3)nc3ccccc31)OCO2
InChIKey: IKGCBPOXGKYDPP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.28, ALogP 4.7, HBA 6, HBD 0, PSA 49.17, QED 0.49
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccccc1)Nc1cccc(Br)c1
InChIKey: JUNGXOITJWJIKQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.22, ALogP 2.36, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N21
InChIKey: JDTFMHKECIOAJK-QNPDVEALSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.53, ALogP 3.15, HBA 9, HBD 1, PSA 142.46, QED 0.29
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2F)cc1
InChIKey: CANUJHZTPLJNEI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 493.4, ALogP 4.15, HBA 4, HBD 2, PSA 81.42, QED 0.44
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1
InChIKey: DFWFTQWBUBMXID-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.48, ALogP 3.45, HBA 8, HBD 1, PSA 70.04, QED 0.55
Compound (SMILES): COc1ccc(CNCC(O)COc2ccc(C(C)(C)c3ccccc3)cc2)cc1.O=C(O)C(=O)O
InChIKey: BOSDOMJBUQNIFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.54, ALogP 4.55, HBA 4, HBD 2, PSA 50.72, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VDOIXPOUDOFLHO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 473.02, ALogP 3.74, HBA 5, HBD 0, PSA 83.99, QED 0.64
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccs1
InChIKey: OMJZKOGUNJVWPO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.52, ALogP 3.39, HBA 6, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): COc1cccc(CNCCc2c[nH]c3ccccc23)c1OCc1ccc(F)cc1.Cl
InChIKey: CSVVXHYDTKWWSB-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 404.49, ALogP 5.23, HBA 3, HBD 2, PSA 46.28, QED 0.38
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1ccccc1
InChIKey: UXMUUUYGNLTXRY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.49, ALogP 5.29, HBA 3, HBD 1, PSA 36.47, QED 0.17
Compound (SMILES): c1ccc(COC2CCCN(Cc3nc(-c4cccs4)no3)C2)nc1
InChIKey: ZWOXZOYADFEVBR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 356.45, ALogP 3.37, HBA 7, HBD 0, PSA 64.28, QED 0.67
Compound (SMILES): CC(C)c1nnc(NC(=O)CCCCCN2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIKey: UEJABVQMXBEYNT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.52, ALogP 2.97, HBA 6, HBD 1, PSA 92.26, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)sc1nc(=O)n(-c3ccccc3)c(=O)n12
InChIKey: NNUDMBJPMQWRIZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 309.35, ALogP 2.37, HBA 6, HBD 0, PSA 56.37, QED 0.54
Compound (SMILES): COc1ccc2cc(Br)ccc2c1CC(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: MDDRWSNZRGJWKC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.39, ALogP 4.58, HBA 3, HBD 2, PSA 50.36, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2cccs2)cc1O
InChIKey: NTTYRHXFPFTUBX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 249.29, ALogP 2.71, HBA 4, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): Cc1cc(SCC(=O)Nc2ccccc2)n2ncc(-c3ccccc3)c2n1
InChIKey: XKWPJARMSWSIPD-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 374.47, ALogP 4.44, HBA 5, HBD 1, PSA 59.29, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1C
InChIKey: ARPMGSDUMKEKFQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.49, ALogP 3.2, HBA 4, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): N#Cc1ccccc1NCc1ccccc1
InChIKey: JNNJQGFCEMZAQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.26, ALogP 3.17, HBA 2, HBD 1, PSA 35.82, QED 0.84
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCN(C(S)=NCCc2ccccc2)CC1
InChIKey: BSFRKOHOTRBBTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.62, ALogP 5.16, HBA 2, HBD 2, PSA 35.83, QED 0.32
Compound (SMILES): COc1cccc(NCc2ccc([N+](=O)[O-])s2)c1
InChIKey: XSUHNVWUVIMQIB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.31, ALogP 3.28, HBA 5, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): CCCCN(CCCNc1[nH]cnc2ncnc1-2)c1ccccc1
InChIKey: MXRGWNQAUXPWNA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.43, ALogP 3.41, HBA 5, HBD 2, PSA 69.73, QED 0.59
Compound (SMILES): Cc1cc2cc(CCNC(=O)CC(C)C)c(O)nc2cc1C
InChIKey: JVHSYQLDXSDMAT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.4, ALogP 3.26, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): c1cncc(-c2noc(-c3ccco3)n2)c1
InChIKey: WNMZRKCSRYCUFB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): CSc1ccc(CN(C)CC(=O)Nc2c(F)cccc2F)cc1.O=C(O)C(=O)O
InChIKey: QGLTYVFXQZJZLX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.41, ALogP 3.76, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: LQFKSRFGAJDRTN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 503.58, ALogP 4.42, HBA 8, HBD 2, PSA 111.28, QED 0.23
Compound (SMILES): COc1ccc2nc(Nc3sc4c(c3C(N)=O)CCCC4)sc2c1
InChIKey: JQJQUYKJADJECW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 359.48, ALogP 4.09, HBA 6, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)c1ccc2c(c1)OCO2
InChIKey: LFGBPLVCYUWUNB-GQCTYLIASA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 4026.69 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.17, ALogP 4.07, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1C#N
InChIKey: KXRPKDYQNKJCNV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.51, ALogP 3.99, HBA 7, HBD 1, PSA 87.48, QED 0.6
Compound (SMILES): O=C(O)/C=C/C(=O)NCCc1cccc(Cl)c1
InChIKey: DBSNKWBSQKGDGB-SNAWJCMRSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 699.63 nM (pChEMBL 6.159999847412109)
Descriptors: MW 253.69, ALogP 1.64, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C(NCc1cccnc1)c1cc2ccccc2oc1=O
InChIKey: GXRWFQXJMISBIT-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 280.28, ALogP 2.12, HBA 4, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): COc1cccc(OCc2nc3ccccc3[nH]2)c1
InChIKey: YAQPIVNQPGVNPJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.29, ALogP 3.15, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)CNC(=O)COc2cc(F)ccc2[N+](=O)[O-])c1C
InChIKey: YKSWZIFCESBMDK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.36, ALogP 2.48, HBA 5, HBD 2, PSA 110.57, QED 0.57
Compound (SMILES): CCCCN(C(=O)NC(=O)Nc1ccccc1OCC)S(C)(=O)=O
InChIKey: QYFRPSWHAIYGKZ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.43, ALogP 2.39, HBA 5, HBD 2, PSA 104.81, QED 0.78
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1Cl
InChIKey: QZQNPVGLZUWMEU-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 425.22, ALogP 4.05, HBA 6, HBD 1, PSA 115.61, QED 0.3
Compound (SMILES): CCOC(=O)c1sc(NN=C(C(=O)OC)C(=O)OC)c(C(=O)OCC)c1C
InChIKey: DKGIBQCLDPNXIM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.41, ALogP 1.52, HBA 11, HBD 1, PSA 129.59, QED 0.23
Compound (SMILES): Cc1cccc(C)c1N=C(S)NC1CCCCC1
InChIKey: OCMYHFQTAXFURL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.42, ALogP 4.14, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): NC(=Nc1ccccc1C(F)(F)F)Nc1nc(O)c2c(n1)CCC2
InChIKey: XFKHVPWQAXWFGS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 337.31, ALogP 2.75, HBA 4, HBD 3, PSA 96.42, QED 0.58
Compound (SMILES): O=P(O)(O)O.c1ccc(CSCCc2ccncc2)cc1
InChIKey: PNBQNGDMZFETMP-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 229.35, ALogP 3.56, HBA 2, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1OC
InChIKey: QKPUGUPHLFCRFM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.48, ALogP 3.6, HBA 8, HBD 1, PSA 87.5, QED 0.44
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1
InChIKey: AWYYUOPNOHKLRV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.51, ALogP 1.04, HBA 11, HBD 1, PSA 130.69, QED 0.44
Compound (SMILES): CCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)cc1OC
InChIKey: LWNGGONFUWRODU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.48, ALogP 3.7, HBA 6, HBD 2, PSA 74.59, QED 0.76
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC)cc2)cc1[N+](=O)[O-]
InChIKey: DLSGPSVPEOIBNK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.46, ALogP 3.47, HBA 6, HBD 3, PSA 122.6, QED 0.36
Compound (SMILES): CCCc1cc(O)nc(SCCOc2ccc(OCC)cc2)n1
InChIKey: PQIJVQFNGOHQCU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.44, ALogP 3.7, HBA 6, HBD 1, PSA 64.47, QED 0.43
Compound (SMILES): CC(C(=O)O)N1C(=O)c2cccc3cccc1c23
InChIKey: JFJNKFCRNNIBAI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.25, ALogP 2.27, HBA 2, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1
InChIKey: SIFVFFOQUAOJCO-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 451.57, ALogP 4.64, HBA 7, HBD 1, PSA 73.22, QED 0.31
Compound (SMILES): CSc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)cc1
InChIKey: QALFLLBPZVVXJS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 403.51, ALogP 4.25, HBA 4, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): CCO/C=C1/C(=O)N(c2ccc(OC)cc2)C(=O)c2ccccc21
InChIKey: YXSGCTHHAXSUFW-SFQUDFHCSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 323.35, ALogP 3.26, HBA 4, HBD 0, PSA 55.84, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)CN2CCC(C(N)=O)CC2)cc1
InChIKey: GXRWXOLSVJGOJA-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 289.38, ALogP 0.81, HBA 3, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(OC)cc1
InChIKey: KSQDEYUELODZAL-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 425.54, ALogP 4.31, HBA 8, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1
InChIKey: JNTRZKYBQWUSOL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.53, ALogP 4.96, HBA 7, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c1
InChIKey: YVKIFRYLURJFKP-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 485.95, ALogP 1.25, HBA 7, HBD 1, PSA 130.16, QED 0.45
Compound (SMILES): CCC(C)NC(=O)C[S+]([O-])Cc1nc(-c2ccccc2C)oc1C
InChIKey: HFIOZFQLVQYJJJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.47, ALogP 3.12, HBA 4, HBD 1, PSA 78.19, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1Nc1cc(C)nc2nc(C)nn12
InChIKey: KICPAHCLLZENIZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.75, ALogP 3.15, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(COC(=O)CC2CC3CCC2C3)n1
InChIKey: DQSLDMQPJAEKCK-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 367.45, ALogP 3.38, HBA 7, HBD 2, PSA 103.02, QED 0.75
Compound (SMILES): CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccccn1
InChIKey: HAOYXBONSHMNOG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.46, ALogP 1.49, HBA 5, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: ZMEWPWRPNHFDRC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.26, ALogP 3.01, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
InChIKey: RJQCDBSTSVHQLN-ATVHPVEESA-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 455.59, ALogP 4.67, HBA 7, HBD 1, PSA 75.43, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: QHIMQWUFHXDTMZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.99, ALogP 4.22, HBA 6, HBD 1, PSA 101.49, QED 0.43
Compound (SMILES): c1cc2nncn2nc1N1CCCC1
InChIKey: CJJDVJQSWBFNGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 189.22, ALogP 0.72, HBA 5, HBD 0, PSA 46.32, QED 0.66
Compound (SMILES): CCCn1nnc(NC(=O)c2cccc(Cl)c2)n1
InChIKey: CXLXXEFVLRBCIF-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.7, ALogP 1.99, HBA 5, HBD 1, PSA 72.7, QED 0.92
Compound (SMILES): CCn1c(SCC(N)=O)nnc1-c1cc2c(C)nn(-c3ccccc3)c2s1
InChIKey: BZYCHFUTSDIQHB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.52, ALogP 3.25, HBA 8, HBD 1, PSA 91.62, QED 0.5
Compound (SMILES): CN(C)CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: JDIXJTOGZIFVTO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.5, ALogP 2.78, HBA 7, HBD 1, PSA 64.27, QED 0.68
Compound (SMILES): c1ccc(N2CCN(c3nc4cc5c(cc4s3)OCCO5)CC2)cc1
InChIKey: LSWHRRHIYUWTCW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.45, ALogP 3.39, HBA 6, HBD 0, PSA 37.83, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O
InChIKey: POYASDCQBXPHNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.36, ALogP 2.81, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): COc1ccc(C(CNC(=O)COc2ccc(-c3ccccc3)cc2)N2CCOCC2)cc1
InChIKey: XCBDKUQLMWHYBE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.55, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(O)(CSc2ccc(F)cc2)CC1
InChIKey: PNTYXZGREWTUFY-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 381.49, ALogP 3.13, HBA 4, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): O=C(c1nnsc1S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1
InChIKey: GQDWBQKIPREMOP-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.84, ALogP 1.5, HBA 7, HBD 0, PSA 89.46, QED 0.81