lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2ccc(OC)cc2)cc1
InChIKey: VCOONNWIINSFBA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  23170 nM (pChEMBL 4.635000228881836)
Descriptors: MW 229.28, ALogP 3.45, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZYGDLTRTPNBGLN-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  11345 nM (pChEMBL 4.945000171661377)
Descriptors: MW 317.78, ALogP 1.38, HBA 6, HBD 1, PSA 89.02, QED 0.92
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
InChIKey: HXBVKDZBMVKXNF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.53, ALogP 3.91, HBA 9, HBD 1, PSA 102.33, QED 0.43
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCC)cc2O)cc1
InChIKey: LMVDVLWHGRISHP-UHFFFAOYSA-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 382.42, ALogP 4.54, HBA 6, HBD 2, PSA 93.67, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): OC(CNCCC1C=Nc2ccccc21)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: BZBBUEQNTMIIJL-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 452.39, ALogP 5.94, HBA 4, HBD 2, PSA 49.55, QED 0.34
Compound (SMILES): CN(C)C=O.Cc1cc(-c2ccco2)c(C#N)c2nc3ccccc3n12
InChIKey: SOCNRFKSVAOXKB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey: NOJMTMIRQRDZMT-JGYCFGIMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-JQIJEIRASA-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 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1
InChIKey: HHHKLXMFVXBOOO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.33, ALogP 3.18, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)c1
InChIKey: LEQDWXWPYOORPT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.48, ALogP 3.95, HBA 7, HBD 1, PSA 104.01, QED 0.47
Compound (SMILES): CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(OC)c(OC)c3OC)C12C#N
InChIKey: JQPWBOSVYPFINP-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 432.57, ALogP 3.36, HBA 9, HBD 1, PSA 113.65, QED 0.62
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1
InChIKey: AIXCLGQVXMIORW-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 552.61, ALogP 5.3, HBA 8, HBD 3, PSA 122.55, QED 0.24
Compound (SMILES): Cc1ccc(-c2csc3nnc(S)n23)cc1
InChIKey: LNDYWRMGFKFDTC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 247.35, ALogP 3.05, HBA 5, HBD 1, PSA 30.19, QED 0.67
Compound (SMILES): CCn1c(SCC(=O)N2CCOCC2)nc2oc3c(Cl)cc(Cl)cc3c(=O)c2c1=O
InChIKey: GQYOOSLNAUYOPO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.33, ALogP 2.78, HBA 8, HBD 0, PSA 94.64, QED 0.33
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccco3)ccc12
InChIKey: HVNZSHBWGBEEKF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.39, ALogP 4.39, HBA 5, HBD 2, PSA 81.15, QED 0.58
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  3044 nM (pChEMBL 5.517000198364258)
Descriptors: MW 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZYGDLTRTPNBGLN-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 > 3030 nM (pChEMBL 5.519000053405762)
Descriptors: MW 317.78, ALogP 1.38, HBA 6, HBD 1, PSA 89.02, QED 0.92
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
InChIKey: HXBVKDZBMVKXNF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.53, ALogP 3.91, HBA 9, HBD 1, PSA 102.33, QED 0.43
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCC)cc2O)cc1
InChIKey: LMVDVLWHGRISHP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7916 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.42, ALogP 4.54, HBA 6, HBD 2, PSA 93.67, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): OC(CNCCC1C=Nc2ccccc21)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: BZBBUEQNTMIIJL-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 452.39, ALogP 5.94, HBA 4, HBD 2, PSA 49.55, QED 0.34
Compound (SMILES): CN(C)C=O.Cc1cc(-c2ccco2)c(C#N)c2nc3ccccc3n12
InChIKey: SOCNRFKSVAOXKB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey: NOJMTMIRQRDZMT-JGYCFGIMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-JQIJEIRASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1
InChIKey: HHHKLXMFVXBOOO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.33, ALogP 3.18, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)c1
InChIKey: LEQDWXWPYOORPT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.48, ALogP 3.95, HBA 7, HBD 1, PSA 104.01, QED 0.47
Compound (SMILES): CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(OC)c(OC)c3OC)C12C#N
InChIKey: JQPWBOSVYPFINP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.57, ALogP 3.36, HBA 9, HBD 1, PSA 113.65, QED 0.62
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1
InChIKey: AIXCLGQVXMIORW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 552.61, ALogP 5.3, HBA 8, HBD 3, PSA 122.55, QED 0.24
Compound (SMILES): Cc1ccc(-c2csc3nnc(S)n23)cc1
InChIKey: LNDYWRMGFKFDTC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.35, ALogP 3.05, HBA 5, HBD 1, PSA 30.19, QED 0.67
Compound (SMILES): CCn1c(SCC(=O)N2CCOCC2)nc2oc3c(Cl)cc(Cl)cc3c(=O)c2c1=O
InChIKey: GQYOOSLNAUYOPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.33, ALogP 2.78, HBA 8, HBD 0, PSA 94.64, QED 0.33
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZYGDLTRTPNBGLN-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 317.78, ALogP 1.38, HBA 6, HBD 1, PSA 89.02, QED 0.92
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
InChIKey: HXBVKDZBMVKXNF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.53, ALogP 3.91, HBA 9, HBD 1, PSA 102.33, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): OC(CNCCC1C=Nc2ccccc21)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: BZBBUEQNTMIIJL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 8214 nM (pChEMBL 5.079999923706055)
Descriptors: MW 452.39, ALogP 5.94, HBA 4, HBD 2, PSA 49.55, QED 0.34
Compound (SMILES): CN(C)C=O.Cc1cc(-c2ccco2)c(C#N)c2nc3ccccc3n12
InChIKey: SOCNRFKSVAOXKB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey: NOJMTMIRQRDZMT-JGYCFGIMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92452 nM (pChEMBL 4.033999919891357)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-JQIJEIRASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(OC)c(OC)c3OC)C12C#N
InChIKey: JQPWBOSVYPFINP-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.57, ALogP 3.36, HBA 9, HBD 1, PSA 113.65, QED 0.62
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1
InChIKey: AIXCLGQVXMIORW-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 552.61, ALogP 5.3, HBA 8, HBD 3, PSA 122.55, QED 0.24
Compound (SMILES): Cc1ccc(-c2csc3nnc(S)n23)cc1
InChIKey: LNDYWRMGFKFDTC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 247.35, ALogP 3.05, HBA 5, HBD 1, PSA 30.19, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZYGDLTRTPNBGLN-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 317.78, ALogP 1.38, HBA 6, HBD 1, PSA 89.02, QED 0.92
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
InChIKey: HXBVKDZBMVKXNF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.53, ALogP 3.91, HBA 9, HBD 1, PSA 102.33, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): OC(CNCCC1C=Nc2ccccc21)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: BZBBUEQNTMIIJL-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 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 452.39, ALogP 5.94, HBA 4, HBD 2, PSA 49.55, QED 0.34
Compound (SMILES): CN(C)C=O.Cc1cc(-c2ccco2)c(C#N)c2nc3ccccc3n12
InChIKey: SOCNRFKSVAOXKB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey: NOJMTMIRQRDZMT-JGYCFGIMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-JQIJEIRASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc3nnc(S)n23)cc1
InChIKey: LNDYWRMGFKFDTC-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  58140 nM (pChEMBL 4.236000061035156)
Descriptors: MW 247.35, ALogP 3.05, HBA 5, HBD 1, PSA 30.19, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZYGDLTRTPNBGLN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 317.78, ALogP 1.38, HBA 6, HBD 1, PSA 89.02, QED 0.92
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
InChIKey: HXBVKDZBMVKXNF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.53, ALogP 3.91, HBA 9, HBD 1, PSA 102.33, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): OC(CNCCC1C=Nc2ccccc21)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: BZBBUEQNTMIIJL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 79350 nM (pChEMBL 4.099999904632568)
Descriptors: MW 452.39, ALogP 5.94, HBA 4, HBD 2, PSA 49.55, QED 0.34
Compound (SMILES): CN(C)C=O.Cc1cc(-c2ccco2)c(C#N)c2nc3ccccc3n12
InChIKey: SOCNRFKSVAOXKB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 346.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-JQIJEIRASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc3nnc(S)n23)cc1
InChIKey: LNDYWRMGFKFDTC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 247.35, ALogP 3.05, HBA 5, HBD 1, PSA 30.19, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZYGDLTRTPNBGLN-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 317.78, ALogP 1.38, HBA 6, HBD 1, PSA 89.02, QED 0.92
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): OC(CNCCC1C=Nc2ccccc21)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: BZBBUEQNTMIIJL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 452.39, ALogP 5.94, HBA 4, HBD 2, PSA 49.55, QED 0.34
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-JQIJEIRASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc3nnc(S)n23)cc1
InChIKey: LNDYWRMGFKFDTC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 247.35, ALogP 3.05, HBA 5, HBD 1, PSA 30.19, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-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 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): OC(CNCCC1C=Nc2ccccc21)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: BZBBUEQNTMIIJL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8152 nM (pChEMBL 5.090000152587891)
Descriptors: MW 452.39, ALogP 5.94, HBA 4, HBD 2, PSA 49.55, QED 0.34
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-JQIJEIRASA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  7860 nM (pChEMBL 5.105000019073486)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc3nnc(S)n23)cc1
InChIKey: LNDYWRMGFKFDTC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 247.35, ALogP 3.05, HBA 5, HBD 1, PSA 30.19, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-JQIJEIRASA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  16900 nM (pChEMBL 4.771999835968018)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-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 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
InChIKey: RUFKJJVQXFMXGP-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 469.5, ALogP 5.14, HBA 7, HBD 1, PSA 99.62, QED 0.34
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWSA-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 444.9, ALogP 2.41, HBA 5, HBD 3, PSA 94.83, QED 0.61