lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(C)cc(C)n2c1nc1ccccc12
InChIKey: PTHPOISBEGUOPA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.29, ALogP 2.89, HBA 4, HBD 0, PSA 43.6, QED 0.63
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccc(Cl)nc1)CCCCC2
InChIKey: BIBYFDRCNOOEIM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.86, ALogP 4.56, HBA 4, HBD 0, PSA 49.57, QED 0.47
Compound (SMILES): CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C
InChIKey: KREHTTSFYWSORW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.5, ALogP 4.63, HBA 7, HBD 1, PSA 108, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)c(C1=NC(=S)NC1=O)c(O)n2C
InChIKey: DDLOLBBTFATEHH-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 273.32, ALogP 1.4, HBA 4, HBD 2, PSA 66.62, QED 0.77
Compound (SMILES): COc1ccc(C(C#N)=C2C=CC(=NO)C=C2)cc1
InChIKey: CDNLWJKHJRCMDV-IAYJWLRFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.27, ALogP 2.93, HBA 4, HBD 1, PSA 65.61, QED 0.5
Compound (SMILES): Cc1cc(OCC(=O)C(C)(C)C)c2c(C)c(C)c(=O)oc2c1
InChIKey: WADWDCTUKOOASN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.37, ALogP 3.71, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1S(=O)(=O)/C=C/c1ccccc1
InChIKey: MRCGREOYPXYTQL-ZHACJKMWSA-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 343.4, ALogP 2.5, HBA 3, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIKey: GCPQPOUIAUKDFC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.47, ALogP 4.06, HBA 5, HBD 0, PSA 54.26, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1C
InChIKey: JBVJPNOLWKXLQD-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 338.48, ALogP 4.62, HBA 2, HBD 2, PSA 44.89, QED 0.53
Compound (SMILES): Fc1ccccc1-c1nnc(S)n1C1CC1
InChIKey: HPMFVZZJXKKQLD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 235.29, ALogP 2.71, HBA 4, HBD 1, PSA 30.71, QED 0.81
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(CSc2ccccc2)o1
InChIKey: DYNIQTWESDYQFJ-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 327.38, ALogP 4.96, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: YAQYUVNXJDRSPW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.53, ALogP 4.52, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(N(C)C)cc2)C1=O
InChIKey: KYMWNKDHIXYIBT-CCEZHUSRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.4, ALogP 2.09, HBA 5, HBD 2, PSA 81.75, QED 0.47
Compound (SMILES): Oc1cc(O)c2sc(Nc3ccc(F)c(Cl)c3)nc2n1
InChIKey: XRPDNLSBKNYYBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.73, ALogP 3.64, HBA 6, HBD 3, PSA 78.27, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1-n1nnc(-c2nsc(NC(=O)c3ccccc3Cl)n2)c1C
InChIKey: LFYGSCOYMZKKAK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 461.33, ALogP 4.66, HBA 8, HBD 1, PSA 94.82, QED 0.46
Compound (SMILES): C/C(=C\c1ccco1)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccc(C)cc3)c21
InChIKey: PWJFSUULZNFFKG-JLHYYAGUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.25, HBA 5, HBD 2, PSA 100.86, QED 0.73
Compound (SMILES): CCOC(=O)c1snc(-c2ccc(F)cc2)c1N
InChIKey: MSAJPWUZVXXYQR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.71, HBA 5, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCCCO
InChIKey: MFXPUEXPAGFHMS-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 = 629.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.47, ALogP 2.82, HBA 6, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): O=C(C(Sc1ccccc1)c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIKey: FMADPVXRTFIHAS-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 406.53, ALogP 5.01, HBA 3, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CCCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: WZYFUROSSURMGZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.55, ALogP 2.81, HBA 7, HBD 2, PSA 98.3, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)C1C1=Nc2ccccc2NC(c2ccccc2)C1
InChIKey: MKWHUTIEFKGPMN-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 366.42, ALogP 5.01, HBA 4, HBD 1, PSA 58.53, QED 0.65
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1
InChIKey: SJBRCDQMJOZDQB-SXWKCWPCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.63, ALogP 3.85, HBA 5, HBD 1, PSA 57.17, QED 0.63
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCOC(C)C
InChIKey: LTTSAZASKYAXNZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 547.65, ALogP 5.9, HBA 8, HBD 0, PSA 95.28, QED 0.18
Compound (SMILES): Cc1ccsc1C1NC(=O)c2c(sc3c2CCCC3)N1
InChIKey: TVEWWDBZDFOADQ-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 304.44, ALogP 3.85, HBA 4, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)CSC(N)=O
InChIKey: WZDOMPZYPBKCOE-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 240.28, ALogP 1.45, HBA 4, HBD 2, PSA 81.42, QED 0.83
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)/C=C/c1ccco1
InChIKey: TWVBAYJJPMWRLM-FNORWQNLSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.83, ALogP 2.29, HBA 5, HBD 3, PSA 92.6, QED 0.43
Compound (SMILES): CCOc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1cccc(C)c1
InChIKey: LVEYPUBCUPPPMH-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 423.47, ALogP 4.02, HBA 7, HBD 2, PSA 102.68, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(N3CCOCC3)c3ccccc3n2)c1
InChIKey: OUIMZJQPWYZNND-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.46, ALogP 2.5, HBA 6, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): CSc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1
InChIKey: KXIRTVZQSFBSPG-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.86, ALogP 3.54, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: SGKDQJSXKQUIEL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.35, ALogP 4.64, HBA 3, HBD 0, PSA 28.74, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)NC2CCCC(C)C2C)cc1
InChIKey: PUDOZZTYLABBEU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.56, ALogP 3.73, HBA 6, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)c1
InChIKey: LABBEOKSKNCITN-AQTBWJFISA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCCO)c1cccc(Cl)c1
InChIKey: IKVMDTZOVHAQKU-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 378.84, ALogP 2.49, HBA 6, HBD 3, PSA 104.21, QED 0.61
Compound (SMILES): CCN1CCN(C(S)=NCC2CCCO2)CC1.O=C(O)C(=O)O
InChIKey: WUANYVOTLDASBW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 257.4, ALogP 1.09, HBA 3, HBD 1, PSA 28.07, QED 0.47
Compound (SMILES): O=C(O)CSc1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: FQTRIPHZPZEULK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.81, ALogP 4.44, HBA 4, HBD 2, PSA 70.42, QED 0.68
Compound (SMILES): CCc1cc2c(=O)c(-c3cscn3)coc2cc1O
InChIKey: SKYWLACZIYMUCG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 273.31, ALogP 3.18, HBA 5, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CC1(C)CC(Nc2ccc(Nc3ccccc3)cc2)CC(C)(C)N1
InChIKey: NQIGBASDJIFWRK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.48, ALogP 5.15, HBA 3, HBD 3, PSA 36.09, QED 0.73
Compound (SMILES): Clc1cccc(CN2CCCCCC2)c1Cl
InChIKey: SUNNFNXTVDTAKW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 258.19, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): S=C(Nc1ccc2c(c1)Cc1ccccc1-2)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: OXZQLIONCTZVIC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.54, ALogP 6.64, HBA 1, HBD 2, PSA 24.06, QED 0.32
Compound (SMILES): CC(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: SEHBFCYPSJODMO-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4659 nM (pChEMBL 5.329999923706055)
Descriptors: MW 333.39, ALogP 2.69, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): O=C1C2=C(Nc3ccccc3SC2c2ccccc2C(F)(F)F)c2ccccc21
InChIKey: JESUIJPKOXUODO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.43, ALogP 6.57, HBA 3, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): COc1cc2c(cc1NC(=O)CCCN1C(=O)CCC1=O)oc1ccccc12
InChIKey: MIUYZSYJEAOWML-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.4, ALogP 3.46, HBA 5, HBD 1, PSA 88.85, QED 0.66
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/NCCCN3CCOCC3)c3ccccc3C2=O)c1
InChIKey: NMUHVKOTBQIVGB-OQKWZONESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.5, ALogP 2.83, HBA 5, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C)cc3s2)cc1
InChIKey: QPHPRPHYFSTPJW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.51, ALogP 4.52, HBA 5, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: VDWIKAWAMKZYSW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.27, ALogP 3.9, HBA 6, HBD 3, PSA 141.18, QED 0.38
Compound (SMILES): Cc1ccc2nc(/C(C#N)=C/c3cccc(Br)c3)[nH]c2c1
InChIKey: RSDYOMOMXMUPLV-MDWZMJQESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.21, ALogP 4.7, HBA 2, HBD 1, PSA 52.47, QED 0.69
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: ZGBLIKUMYMZWBL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.41, ALogP 3.04, HBA 6, HBD 1, PSA 82.45, QED 0.57
Compound (SMILES): CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(N)=O
InChIKey: KKSFYMVCDNWCST-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.44, ALogP 2.3, HBA 5, HBD 3, PSA 119.75, QED 0.62
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1
InChIKey: VDLPWXZTFMEIKB-FFKLWYQYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 643.75, ALogP 9.85, HBA 3, HBD 0, PSA 29.54, QED 0.17
Compound (SMILES): O=C1NC(c2cn(-c3ccccc3)nc2-c2cccs2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1
InChIKey: KZCRAUMJMJZTDD-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 513.5, ALogP 4.1, HBA 7, HBD 3, PSA 109.14, QED 0.35
Compound (SMILES): COc1ccc(N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: ZYSDJGUPTAHTGP-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 408.45, ALogP 2.84, HBA 6, HBD 0, PSA 72.22, QED 0.6
Compound (SMILES): Cc1cc(C)cc(C(=O)/C=C2\NC(=O)CS2)c1
InChIKey: YJOZNRBAKVSPJY-AWNIVKPZSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 247.32, ALogP 2.19, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2
InChIKey: BGXDUIOHIMCBER-LKTVYLICSA-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 259.28, ALogP 3.66, HBA 3, HBD 1, PSA 34.4, QED 0.85
Compound (SMILES): COC(=O)c1cc2ccsc2n1Cc1ccccc1F
InChIKey: SNRPPFILNMMISN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.33, ALogP 3.68, HBA 4, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(F)c3)CC2)cc1
InChIKey: PIKFIKFEXATWRL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.51, ALogP 2.57, HBA 4, HBD 0, PSA 66.92, QED 0.65
Compound (SMILES): COc1ccc(-c2oc3cc(O[C@@H]4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c(=O)c2OC)cc1O
InChIKey: GGMCFLXPZMBJMV-TZHSSFPPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 522.46, ALogP 0.08, HBA 13, HBD 6, PSA 197.74, QED 0.24
Compound (SMILES): Cc1ccccc1C(C(=O)NCc1ccco1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: OEYXYYSWOFOLBE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.56, ALogP 3.4, HBA 7, HBD 1, PSA 102.49, QED 0.39
Compound (SMILES): COc1ccc(O)c(CN2CCN(C/C=C/c3ccccc3)CC2)c1
InChIKey: LKOBJRSGVWILBT-VMPITWQZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.45, ALogP 3.23, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: ZSVGBWACWCMHRA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 440.5, ALogP 3.37, HBA 6, HBD 1, PSA 94.17, QED 0.66
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)s1
InChIKey: DUUOHYWZWSRPCO-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 430.51, ALogP 4.97, HBA 9, HBD 1, PSA 99.41, QED 0.33
Compound (SMILES): CCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1Br
InChIKey: PUROQGMUQKPLAF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.31, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C1/C(=C/c2ccco2)SC(=S)N1CCC(=O)N1CCCCC1CCO
InChIKey: VRYVQMGTNWFMGR-QINSGFPZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.52, ALogP 2.63, HBA 6, HBD 1, PSA 73.99, QED 0.59
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1
InChIKey: XKGYMEZDXUIVFP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 488.71, ALogP 4.43, HBA 5, HBD 1, PSA 37.88, QED 0.55
Compound (SMILES): CCn1c(SCc2ccc(Cl)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIKey: ZWWKTDSRPIECGS-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 385.92, ALogP 4.64, HBA 5, HBD 0, PSA 47.78, QED 0.48
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: QVKPVMPAWNPUOY-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.39, ALogP 2.52, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc2ccccc2n1
InChIKey: RWFWPYXRHNPIRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP 3.56, HBA 5, HBD 2, PSA 101.3, QED 0.51
Compound (SMILES): CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1
InChIKey: GGEPIDPINVZLEI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 458.56, ALogP 2.54, HBA 8, HBD 0, PSA 93.22, QED 0.34
Compound (SMILES): Cc1cc(CN(C)C)c(O)c(C2(C)CCCCC2)c1
InChIKey: MNMBYGSLWJITRQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 261.41, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1ncccc1-c1nnn(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: YPXZDAYYXDVNSD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.16, ALogP 3.04, HBA 6, HBD 0, PSA 65.72, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC
InChIKey: YBHUXHFZLMFETJ-MDZDMXLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.47, ALogP 3.81, HBA 5, HBD 1, PSA 61.72, QED 0.59
Compound (SMILES): COC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1
InChIKey: GSTBPJFTFPVCCQ-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 290.34, ALogP 3.09, HBA 6, HBD 0, PSA 61.31, QED 0.49
Compound (SMILES): CC(C)(C)n1nc2c3c(ccc2c1O)C(=O)c1ccccc1C3=O
InChIKey: MNVACFXHMPVDEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.35, ALogP 3.27, HBA 5, HBD 1, PSA 72.19, QED 0.54
Compound (SMILES): O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc(F)c2)c1=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: XYTXFNCNPOAWMP-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 528.63, ALogP 3.91, HBA 6, HBD 1, PSA 76.34, QED 0.36
Compound (SMILES): Br.O=[N+]([O-])c1cccc(-c2csc(Nc3ccccc3)n2)c1
InChIKey: ISGBRPALIOETNF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.34, ALogP 4.46, HBA 5, HBD 1, PSA 68.06, QED 0.57
Compound (SMILES): Cc1cccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4cc(C)ccn4)c3C)C2=O)c1
InChIKey: STXXEHYLSPMGKP-FYJGNVAPSA-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 400.48, ALogP 4.2, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)C(=O)Nc1cccc(Cl)c1C
InChIKey: BQKKBAWYWINRAG-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 345.79, ALogP 2.36, HBA 3, HBD 3, PSA 87.3, QED 0.58
Compound (SMILES): COc1ccc(-n2cc(C(=O)N(CCN(C)C)Cc3ccccc3)c3ccccc3c2=O)cc1
InChIKey: GTIWPBGZYZWSPJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.56, ALogP 4.2, HBA 5, HBD 0, PSA 54.78, QED 0.4
Compound (SMILES): C=CCNC1=N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CCOC
InChIKey: IEVFHLVLBVQGHO-KRWDZBQOSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 343.43, ALogP 2.27, HBA 6, HBD 1, PSA 63.16, QED 0.61
Compound (SMILES): CCC(O)CNC(=O)NC(=C(Cl)Cl)c1ccc(C)c(F)c1
InChIKey: RLDDLKOSIPBNLX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.21, ALogP 3.31, HBA 2, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2Cl)C1
InChIKey: FUSKANQSISUUBO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.21, ALogP 3.41, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: WUAHTVVSDWGFBZ-GOTSBHOMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 724.9, ALogP 4.68, HBA 11, HBD 5, PSA 216.14, QED 0.09
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1
InChIKey: MXJYBHVYFCOGNA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.77, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): Brc1ccc(C2=Nc3cccc4cccc(c34)N2)o1
InChIKey: JPWAUTRDHFNTRD-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 313.15, ALogP 4.7, HBA 3, HBD 1, PSA 37.53, QED 0.71
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)N1CCOCC1
InChIKey: KZHLRBJKICMOLB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.36, ALogP 2.75, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)Cc1c(O)ccc2ccccc12
InChIKey: LQHOWWMOXSVREO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.45, ALogP 4.18, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)NCc1ccco1
InChIKey: YXMZBLIJVMMHIC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.37, ALogP 2.4, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CC(C)C
InChIKey: XWGVVYHQJCSWQM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 519.64, ALogP 5.17, HBA 7, HBD 0, PSA 89.98, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIKey: MXEYTEXGHTXORX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.3, ALogP 2.63, HBA 6, HBD 1, PSA 99.93, QED 0.68
Compound (SMILES): CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccccc1
InChIKey: BNIUPHKLLWSGIS-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 466.65, ALogP 2.09, HBA 5, HBD 1, PSA 82.19, QED 0.51
Compound (SMILES): COc1cc(Br)c(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccnc4)c32)cc1OC
InChIKey: HPPZKURRTOCIBJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 34960 nM (pChEMBL 4.460000038146973)
Descriptors: MW 454.28, ALogP 3.47, HBA 7, HBD 2, PSA 119.07, QED 0.62
Compound (SMILES): Cc1nc2sc(C(c3cccs3)N3CCN(c4ccccc4)CC3)c(O)n2n1
InChIKey: FHXZYRJLEANPQB-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 411.56, ALogP 3.78, HBA 8, HBD 1, PSA 56.9, QED 0.55
Compound (SMILES): COC(=O)CSc1nc(C)c2ccc(OC)cc2n1
InChIKey: DPVGUPCLMCWZPZ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.33, ALogP 2.21, HBA 6, HBD 0, PSA 61.31, QED 0.49
Compound (SMILES): CC(NC1=NCCS1)c1ccccc1
InChIKey: JXFZUEXOEBPBHP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3557 nM (pChEMBL 5.449999809265137)
Descriptors: MW 206.31, ALogP 2.44, HBA 3, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): Sc1nnc(-c2ccc(Br)cc2)n1Cc1ccccc1
InChIKey: OMEFCVCVFYRFIM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.25, ALogP 4.04, HBA 4, HBD 1, PSA 30.71, QED 0.73