lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C(O)=C(/C([S-])=NCCN2CCOCC2)[n+]2ccccc2)cc1[N+](=O)[O-]
InChIKey: UVPVOVWIBCZDPK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.51, ALogP 2.35, HBA 7, HBD 1, PSA 92.08, QED 0.14
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C
InChIKey: YNEQGXWLMHMVCX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.33, ALogP 4.7, HBA 5, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\Cc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: CNGACCZHVNABHX-WZJDMNOTSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 548.64, ALogP 4.48, HBA 7, HBD 0, PSA 108.82, QED 0.47
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(c3ccccc3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: HQDGNVKTFFISSL-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 = 1119.4 nM (pChEMBL 5.949999809265137)
Descriptors: MW 566.4, ALogP 4.5, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(N)s2)c(C)c1
InChIKey: SZERRDGDXCSUQO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.39, ALogP 2.71, HBA 6, HBD 1, PSA 68.87, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Cn2nc(C)n3cccc3c2=O)c(C)c1
InChIKey: PKGWQXLQSZFYIV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.45, ALogP 2.6, HBA 6, HBD 1, PSA 71.64, QED 0.73
Compound (SMILES): Cc1nn(CCCC(=O)Nc2cc(Oc3ccc(F)cc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
InChIKey: REONAWLRUKUCKW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.42, ALogP 4.67, HBA 8, HBD 1, PSA 142.43, QED 0.36
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIKey: OPZXUEIGPNYNBQ-IBGZPJMESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.55, ALogP 4.16, HBA 7, HBD 1, PSA 111.39, QED 0.57
Compound (SMILES): CCn1c(S)nnc1-c1c(Cl)c(C)nn1C
InChIKey: SLVVIFARDRUWFW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.75, ALogP 1.95, HBA 6, HBD 1, PSA 48.53, QED 0.84
Compound (SMILES): CN(Cc1ccco1)C(=O)c1cnc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1O
InChIKey: GJXZPITVJWGLGS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 495.51, ALogP 3.38, HBA 8, HBD 2, PSA 131.2, QED 0.42
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(Br)ccc(O)c12
InChIKey: GLBBHNYUEXCYJF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.58, ALogP 4.58, HBA 3, HBD 1, PSA 50.44, QED 0.7
Compound (SMILES): CC(=O)COc1cc(C)cc2oc(=O)c(C)c(C)c12
InChIKey: BNOAXRSZMIMRTC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 260.29, ALogP 2.69, HBA 4, HBD 0, PSA 56.51, QED 0.8
Compound (SMILES): Nc1ccc(CSc2ccc(Cl)cc2)cc1
InChIKey: GLWJXRWRWISHMX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.77, ALogP 4.21, HBA 2, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): O=C1c2ccccc2NC(c2ccccn2)N1c1ccccc1F
InChIKey: CIOHTZNCGIJAQN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.34, ALogP 3.99, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): Cc1ccccc1-c1ncnn1-c1sc2c(c1C#N)CCCCC2
InChIKey: UEAIXKRZTDFWQQ-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 334.45, ALogP 4.44, HBA 5, HBD 0, PSA 54.5, QED 0.65
Compound (SMILES): Cc1cc2c(c(=O)o1)C(c1cccs1)C(C#N)=C(N)O2
InChIKey: PJDTZFALUHHEAN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.31, ALogP 2.23, HBA 6, HBD 1, PSA 89.25, QED 0.87
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(F)cc1Cl
InChIKey: MBSMTLLGHUJRQM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3396 nM (pChEMBL 5.46999979019165)
Descriptors: MW 391.9, ALogP 4.6, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): O=C(CSCc1ccc(F)cc1)NCc1ccc(F)cc1
InChIKey: GYVQRMUZKSQRHW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.37, ALogP 3.51, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1ccc(O)c(/C=C(\C#N)C(=O)Nc2cccnc2)c1
InChIKey: QSPFVHPDHAYZMA-KPKJPENVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 2.34, HBA 5, HBD 2, PSA 95.24, QED 0.67
Compound (SMILES): Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(Br)o3)co2)n1
InChIKey: NKTZTQXAXSFVDT-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 437.27, ALogP 3.91, HBA 8, HBD 0, PSA 95.43, QED 0.34
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)c1
InChIKey: DJLUTUWHBHBNFC-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 378.84, ALogP 3.56, HBA 4, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): Cc1c2c(nc3ccccc13)-c1cccc(=O)n1C2
InChIKey: ZMTCYAIQIWKGIG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.29, ALogP 2.73, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): COc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: JACSNWHNOWBYNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.52, ALogP 4.36, HBA 3, HBD 1, PSA 33.73, QED 0.79
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F
InChIKey: RDHJRGFSSVSWRX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.45, ALogP 3.14, HBA 6, HBD 3, PSA 110.52, QED 0.33
Compound (SMILES): Cc1cc(OCCCCOc2ccc(C#N)cc2)ccc1[N+](=O)[O-]
InChIKey: YAARDHUAQHWZFX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.35, ALogP 4.01, HBA 5, HBD 0, PSA 85.39, QED 0.42
Compound (SMILES): Cc1ccccc1-c1noc(C(C)NC(=O)c2ccco2)n1
InChIKey: QPUGSPRDWHCINX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.31, ALogP 3.13, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)NC2CCCCCCC2)cc1C
InChIKey: SSMDGPGYHXIUGB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.41, ALogP 4.54, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccc([As](=O)(O)O)cc2)ccc1[As](=O)(O)O
InChIKey: IYUVWRYTUIZXSW-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 18017 nM (pChEMBL 4.739999771118164)
Descriptors: MW 447.06
Compound (SMILES): c1ccc(CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIKey: QKTJLQPSNJEMRD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 4.68, HBA 6, HBD 0, PSA 64.95, QED 0.49
Compound (SMILES): Cc1c(Cl)cc(C(C)(C)C)c(O)c1Cc1c(C)c(Cl)cc(C(C)(C)C)c1O
InChIKey: ZQGZKEMTFYZITH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 409.4, ALogP 7.21, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): CCN(C(=O)CSc1nnc(C)n2c1cc1occc12)c1ccccc1
InChIKey: UKUMFUMQRAMTOX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.45, ALogP 3.93, HBA 6, HBD 0, PSA 63.64, QED 0.5
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1cccc(Cl)c1
InChIKey: DLYKVLFRLGQKRC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant His6-tagged InhA expressed in Escherichia coli BL21(DE3) using 2-trans-decenoyl-CoA as substrate incubated for 2 hrs prior to substrate addition by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 302.72, ALogP 2.89, HBA 4, HBD 1, PSA 64.24, QED 0.81
Compound (SMILES): Cc1ccc(C)c(-n2sc3ccccc3c2=O)c1
InChIKey: KZWDYISQJWCAHU-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1620]
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 255.34, ALogP 3.67, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1sc2ncnc(SCc3ccco3)c2c1C
InChIKey: LLCJPEYFAZGWET-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 276.39, ALogP 4.19, HBA 5, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3ccc(Cl)cc3)nc1-2
InChIKey: JNIMZQLRTDSHFX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.83, ALogP 4.63, HBA 4, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CCCN=C(S)Nc1ccc(Oc2ccccc2)cc1
InChIKey: IXECRDIBAPHOPB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.4, ALogP 4.59, HBA 2, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): Cc1ccccc1OCCn1cc(C(=S)N2CCN(C)CC2)c2ccccc21
InChIKey: VEJZRVBLKGZKPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.56, ALogP 3.95, HBA 4, HBD 0, PSA 20.64, QED 0.61
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCC(C)CC3)cc12
InChIKey: LKSLPKHVNXUKKV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.55, ALogP 3.36, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)[nH]2)c1
InChIKey: HVAIKTLHBMCOBP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 473.55, ALogP 5.25, HBA 6, HBD 2, PSA 85.47, QED 0.36
Compound (SMILES): c1cncc(-c2cncnc2NC2CCNCC2)c1
InChIKey: KSYFHFRUUPWBAK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 1.7, HBA 5, HBD 2, PSA 62.73, QED 0.87
Compound (SMILES): c1ccc(Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: NYLXKAPDRAZVMT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.46, ALogP 1.77, HBA 8, HBD 0, PSA 68.54, QED 0.63
Compound (SMILES): COCCNC(=O)C(c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIKey: HMBUONRJKCSMAA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.59, ALogP 3.09, HBA 8, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NS(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)C(=O)N3)cc1
InChIKey: HZZRLZVRWHOAEX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 494.45, ALogP 1.83, HBA 6, HBD 3, PSA 130.13, QED 0.51
Compound (SMILES): CCC(C)NC(=O)CCC(=O)Nc1ccc2nc(N3CC(C)CC(C)C3)cc(C)c2c1
InChIKey: YSXMEJABVQDFFB-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 424.59, ALogP 4.66, HBA 4, HBD 2, PSA 74.33, QED 0.68
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: GLJHZADVTMFTGX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.57, ALogP 3.03, HBA 8, HBD 1, PSA 89.6, QED 0.39
Compound (SMILES): Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1
InChIKey: MYCRIBRZFAXQDT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.46, ALogP 2.61, HBA 4, HBD 1, PSA 44.29, QED 0.86
Compound (SMILES): N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: WSMRFHOWYRGFDM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.48, ALogP 2.92, HBA 6, HBD 2, PSA 92.25, QED 0.67
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(COc2ccccc2Br)o1
InChIKey: BIOXSNWBJLKXSP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.21, ALogP 4.27, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): N#Cc1cc(-c2ccccc2)oc1NC(=O)c1ccco1
InChIKey: ODRYGYMGONMMHX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.27, ALogP 3.66, HBA 4, HBD 1, PSA 79.17, QED 0.79
Compound (SMILES): Cc1n[nH]c(S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)O)n1
InChIKey: INSAVBKVMGKBDP-RIYZIHGNSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 29586 nM (pChEMBL 4.53000020980835)
Descriptors: MW 361.81, ALogP 4.24, HBA 5, HBD 2, PSA 92.01, QED 0.52
Compound (SMILES): O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccc(F)cc1
InChIKey: KXFPKVNJAHUQOG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.49, ALogP 3.08, HBA 5, HBD 0, PSA 60.93, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc(Cl)c(C(=O)OC(C)C)c2)n1
InChIKey: ZUGDPLZTZGTAIO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.92, ALogP 5.39, HBA 7, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2
InChIKey: KFEGVHDCLNARPB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.51, ALogP 4.35, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CCCn1nc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c2ccccc2c1=O
InChIKey: DOIXYKMXFGKSMS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.41, ALogP 2.18, HBA 8, HBD 1, PSA 116.59, QED 0.48
Compound (SMILES): Oc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)c1
InChIKey: SHCOKJXUBHABPM-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.35, ALogP 4.06, HBA 4, HBD 4, PSA 93, QED 0.42
Compound (SMILES): CCc1cccc(NC(=O)Cn2cc(C=O)c3ccccc32)c1
InChIKey: AZZHMNPMHVCPJV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.37, ALogP 3.65, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CCc1ccccc1N=C(S)N(CCCN(C)C)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: OMBNHLHJCRSNKK-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 466.61, ALogP 4.6, HBA 6, HBD 2, PSA 70.42, QED 0.29
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: MWJMKXSLVREXLU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 330.36, ALogP 4.27, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCC4CCCO4)c(O)c3c2)cc1
InChIKey: IKEIAIGEDXVXHL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 485.56, ALogP 3.07, HBA 7, HBD 2, PSA 118.06, QED 0.5
Compound (SMILES): Clc1ccc(-c2c[n+](Cc3ccc(Br)cc3)c3n2CCCCC3)cc1.[Br-]
InChIKey: UCFVLUVIVXKKTO-UHFFFAOYSA-M
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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 416.77, ALogP 5.63, HBA 1, HBD 0, PSA 8.81, QED 0.49
Compound (SMILES): CN(Cc1ccco1)Cc1ccc(O)c2ncccc12
InChIKey: YNZLXDIXGHKZTO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.32, ALogP 3.17, HBA 4, HBD 1, PSA 49.5, QED 0.79
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1nccs1
InChIKey: SPFVDUGUZKAOGT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1cc(NC(S)=NN2CCN(C)CC2)cc(OC)c1OC
InChIKey: WUIOZCDMFOQDPG-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.45, ALogP 1.57, HBA 6, HBD 2, PSA 58.56, QED 0.48
Compound (SMILES): CCOC(=O)C(CC)Sc1nc(-c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CFAGKETWUDHBQY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.51, ALogP 2.14, HBA 10, HBD 0, PSA 105.31, QED 0.31
Compound (SMILES): O=C(c1nnc(O)c2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: VOCACSIBMGPWHJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.38, ALogP 2.3, HBA 5, HBD 1, PSA 69.56, QED 0.78
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)NC1CCCCC1
InChIKey: JXYZKTGGUJCRQY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.65, ALogP 3.93, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC(=O)c1cn(Cc2ccccc2F)c2ccccc12
InChIKey: WKSVLPBAFHISLO-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  491 nM (pChEMBL 6.309000015258789)
Descriptors: MW 267.3, ALogP 4.03, HBA 2, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CN1C[C@@H]2C(c3ccccc3)C3(c4cccnc4)CC2(C3)[C@H]1c1ccccc1
InChIKey: UKSLWRALKJDMKI-AKDYQPJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.51, ALogP 5.2, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cc1ccc(NC(=S)c2nc3ccccc3s2)cc1
InChIKey: QZYRZWIGCKUOJH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.41, ALogP 4.39, HBA 3, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): Cc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)N4CCN(c5ccccc5)CC4)C(=O)N23)cc1
InChIKey: FVDZKYCMKQWCDL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 537.69, ALogP 5.02, HBA 6, HBD 0, PSA 68.58, QED 0.44
Compound (SMILES): c1ccc2c(c1)c1ccccc1n2Cn1c2ccccc2c2ccccc21
InChIKey: ZHENGQSAYATKAZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.43, ALogP 6.41, HBA 2, HBD 0, PSA 9.86, QED 0.34
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cccnc2)cc1
InChIKey: ZUWAYYUUIVQVMX-JXMROGBWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.32, ALogP 3.04, HBA 3, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): O=C(NCCc1ccccc1)c1nc(-c2cccs2)no1
InChIKey: VHLPKIIQMAZUSR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.36, ALogP 2.77, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1
InChIKey: SBKHRCPGHCMPEM-YPVAQXRKSA-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 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 458.48, ALogP 2.51, HBA 9, HBD 1, PSA 142.46, QED 0.42
Compound (SMILES): CCOC(=O)c1c(NS(=O)(=O)c2ccccc2)n(CCCOC)c2nc3ccccc3nc12
InChIKey: DRACJKWGTDYKRU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.54, ALogP 3.6, HBA 8, HBD 1, PSA 112.41, QED 0.29
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccccc3OC)CC2)cc1.O=C(O)C(=O)O
InChIKey: YWCMFMCVUYQKBD-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  74700 nM (pChEMBL 4.126999855041504)
Descriptors: MW 326.44, ALogP 3.02, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): C[n+]1cccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)c1.[I-]
InChIKey: DUWBDDNNBNGGOV-UHFFFAOYSA-M
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 = 5011872.3 nM (pChEMBL 2.299999952316284)
Descriptors: MW 314.37, ALogP 2.88, HBA 3, HBD 1, PSA 62.92, QED 0.7
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCc1ccccn1
InChIKey: PFUPHKWBMSCUQV-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 568.67, ALogP 5.15, HBA 8, HBD 0, PSA 102.87, QED 0.29
Compound (SMILES): CC(Nc1nc(N2CCCCC2)nc2ccccc12)c1ccccc1
InChIKey: IVHLLLANKSUTQN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.45, ALogP 4.79, HBA 4, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21
InChIKey: HXOQDQKAGGOWHC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.36, ALogP 4.2, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): CCn1c(SCc2cccc(OC)c2)nnc1-c1ccco1
InChIKey: JDSTVXZKMYUQDJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.4, ALogP 3.86, HBA 6, HBD 0, PSA 53.08, QED 0.65
Compound (SMILES): Cc1ccc(CNc2cnccn2)cc1
InChIKey: GPCMLUGQJZJJDJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 199.26, ALogP 2.4, HBA 3, HBD 1, PSA 37.81, QED 0.82
Compound (SMILES): CCCc1cc(O)nc(Nc2ccc(OC)c(Cl)c2)n1
InChIKey: REMURMHSYHBNEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.75, ALogP 3.54, HBA 5, HBD 2, PSA 67.27, QED 0.88
Compound (SMILES): N#Cc1c(SCC(=O)O)nc(N2CCCCC2)c2c1CCCC2
InChIKey: LSWXIFZQTXXEQU-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 331.44, ALogP 3, HBA 5, HBD 1, PSA 77.22, QED 0.85
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1O
InChIKey: DGNXUZXQVCKITP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 267.35, ALogP 1.8, HBA 4, HBD 1, PSA 41.93, QED 0.85