lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)N(CCCCO)C1CCCCC1)c1sc2ccccc2c1Cl
InChIKey: RBUYNDGZDNIJEG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.02, ALogP 4.98, HBA 4, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCC3
InChIKey: WHTOOPSPESDPCW-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 368.46, ALogP 3.04, HBA 6, HBD 0, PSA 62.47, QED 0.7
Compound (SMILES): Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1
InChIKey: QNHKZQFIYNROKT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.43, ALogP 4.61, HBA 7, HBD 1, PSA 95.71, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(c2ccc(OC)cc2)C(=O)c2ccccc2C1=O
InChIKey: XXVSDVHJZIFLCW-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 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 336.34, ALogP 3.09, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): Br.CCOc1ccc2c(c1)nc(SCC(=O)c1ccc(Br)s1)n2C
InChIKey: RTPMKHAYJICPHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.35, ALogP 4.77, HBA 6, HBD 0, PSA 44.12, QED 0.43
Compound (SMILES): COc1ccc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)cc1
InChIKey: VFCCRQOMCWJEFD-PKNBQFBNSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 312.29, ALogP 4.21, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1ccc2nc(SCc3cccc(C)c3)nc(C)c2c1
InChIKey: MQRTXOGOIXGPFR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 310.42, ALogP 4.55, HBA 4, HBD 0, PSA 35.01, QED 0.52
Compound (SMILES): CN1C(=O)/C(=C\c2cc(N=Nc3ccccc3)ccc2O)SC1=S
InChIKey: QVELRKGNIMJGHK-QBLKWEPVSA-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 355.44, ALogP 4.64, HBA 6, HBD 1, PSA 65.26, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIKey: KXIOCPFOQDRJBQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.52, ALogP 3.26, HBA 9, HBD 2, PSA 118.73, QED 0.56
Compound (SMILES): CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC
InChIKey: KTFYHNZFXSDSOV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.45, ALogP 3.36, HBA 8, HBD 2, PSA 97.47, QED 0.37
Compound (SMILES): Cc1ccccc1-n1sc2cc(F)ccc2c1=O
InChIKey: BUIZTXXZBDUOCR-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification 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: 1209 ]
Measurement: IC50 = 8951.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.31, ALogP 3.5, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): N#Cc1cc(Oc2cccc3cccnc23)c(-n2nnc3ccccc32)cc1C#N
InChIKey: CIVUIMKTBGAJBH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.39, ALogP 4.5, HBA 7, HBD 0, PSA 100.41, QED 0.45
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: DQKZJWRVKSOGPV-FXBPSFAMSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 514.61, ALogP 5.39, HBA 9, HBD 1, PSA 108.46, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1
InChIKey: NFUXGEFSAPEYKV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.43, ALogP 5.44, HBA 5, HBD 1, PSA 71.82, QED 0.39
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1
InChIKey: HTSLEZOTMYUPLU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 527.61, ALogP 5.57, HBA 7, HBD 2, PSA 127.08, QED 0.3
Compound (SMILES): Fc1cccc2sc(Nc3nc4cc5c(cc4s3)OCCO5)nc12
InChIKey: DXTNNZHDKLFBQB-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 359.41, ALogP 4.56, HBA 7, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CCCCOc1ccc(-c2cc(C(=O)NN=C(S)NCC)c3ccccc3n2)cc1
InChIKey: QHFPXBVJVRYINA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.55, ALogP 4.62, HBA 4, HBD 3, PSA 75.61, QED 0.16
Compound (SMILES): CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)C1=O
InChIKey: JDXMQMFUMIPHFW-XQRVVYSFSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 265.18, ALogP 0.28, HBA 6, HBD 1, PSA 122.76, QED 0.35
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1
InChIKey: DYTDVEQCRRCZBR-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  7298 nM (pChEMBL 5.13700008392334)
Descriptors: MW 404.42, ALogP 3.61, HBA 7, HBD 0, PSA 95.45, QED 0.55
Compound (SMILES): Cn1ncc2c(Nc3ccc(-c4ccccc4)cc3)ncnc21
InChIKey: YSRVELYBIYJWRF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.35, ALogP 3.77, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)cc1[N+](=O)[O-]
InChIKey: VWKPTZORZJXFOF-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 > 147.63 nM (pChEMBL 6.830999851226807)
Descriptors: MW 395.44, ALogP 4.29, HBA 5, HBD 2, PSA 115.33, QED 0.5
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C)o2)ccc1N1CCCC1
InChIKey: BMVCNSJAKYBAHE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.54, ALogP 4.25, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): O=C(CN1CCc2ccccc2C1)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O
InChIKey: MWYYBQWXDRGRIO-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.51, ALogP 4.06, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCCCn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: NURBAHNZLYZFMA-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 274.35, ALogP 2.13, HBA 6, HBD 1, PSA 52.19, QED 0.74
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cnsn2)cc1
InChIKey: MMQAYCGYYDVJFN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.86, HBA 5, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)c1C
InChIKey: GXVMSINNQGKVSK-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.51, ALogP 3.65, HBA 7, HBD 0, PSA 75.35, QED 0.39
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2OC)c(O)c1
InChIKey: PDVMBRVMTLWCSP-CCEZHUSRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.56, ALogP 3.63, HBA 6, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): COc1ccccc1C1=Nn2c(nnc2C2CCCCC2)SC1
InChIKey: KTEVGGUWUTZRTC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.44, ALogP 3.69, HBA 6, HBD 0, PSA 52.3, QED 0.86
Compound (SMILES): OCCN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: WXDSHBVXQJCSBK-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 368.87, ALogP 3.06, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): c1ccc(CC2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1
InChIKey: PJKHNWNFBXWBEU-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 326.44, ALogP 5.19, HBA 2, HBD 0, PSA 15.6, QED 0.63
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIKey: NSFQBPSBLNGLQM-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 467.59, ALogP 3.98, HBA 7, HBD 0, PSA 73.66, QED 0.35
Compound (SMILES): CCOc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1
InChIKey: FLTHIPLRXAWGNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.4, ALogP 4.25, HBA 4, HBD 1, PSA 56.4, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: RREKAVMWLSIMRT-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1(KCNK3) -selectivity assay against TASK3(KCNK9): Automated Electrophysiology.   (Class of assay: confirmatory) 
Measurement: IC50  690 nM (pChEMBL 6.160999774932861)
Descriptors: MW 330.39, ALogP 4.5, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)c3ccco3)c3nc4ccccc4nc23)cc1
InChIKey: XSWDIIRCBJZMMT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.48, ALogP 3.28, HBA 8, HBD 2, PSA 133.11, QED 0.43
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)cc1OC
InChIKey: SQNZCRCCTAYPAX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.4, ALogP 3.34, HBA 6, HBD 1, PSA 101.29, QED 0.91
Compound (SMILES): CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccoc1C
InChIKey: KNNMQRKLCDJAEQ-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 361.85, ALogP 4.49, HBA 6, HBD 0, PSA 60.92, QED 0.48
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCCCC2
InChIKey: QICZRYGXNONABL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.47, ALogP 3.82, HBA 4, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): OCCCNc1nccc(-c2cc(Nc3cccc(Cl)c3)ncn2)n1
InChIKey: GIYJWNPAJFHPEI-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NCc3ccco3)n2)cc1
InChIKey: XAXBENLNYDCWPE-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 313.38, ALogP 3.97, HBA 5, HBD 2, PSA 67.16, QED 0.75
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1/C=C\[N+](=O)[O-]
InChIKey: CWWALEMHFPAAPJ-PLNGDYQASA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22482 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.28, ALogP 2.08, HBA 4, HBD 0, PSA 55.61, QED 0.61
Compound (SMILES): O=C(CSCCSCC(=O)c1ccco1)c1ccco1
InChIKey: VNTRTXAUZRIVGU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.4, ALogP 3.4, HBA 6, HBD 0, PSA 60.42, QED 0.52
Compound (SMILES): O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: RPEANJSYOIYLSR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 453.55, ALogP 4.59, HBA 6, HBD 1, PSA 92.51, QED 0.48
Compound (SMILES): O=C(NC1CCCC1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KVIJGHOCSOYHKK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.41, ALogP 4.82, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): COCCN1CSC(=S)N(Cc2ccco2)C1
InChIKey: NRCILBJQBRWWFJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.39, ALogP 1.98, HBA 5, HBD 0, PSA 28.85, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)ccc1Cl
InChIKey: WFHVXPFZAOBTNU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.34, ALogP 4.39, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): CCc1nnc(NC(=O)CSc2ccc(-c3nc4cc(C)ccc4[nH]3)cn2)s1
InChIKey: WGZOTZQOQDPJHN-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 410.53, ALogP 4.08, HBA 7, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1
InChIKey: NSIOGGRBQCULCL-RLRFCYPDSA-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 433.58, ALogP 5.38, HBA 5, HBD 1, PSA 73.81, QED 0.66
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: CNOJCFXTCYLZJM-CMDGGOBGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.45, ALogP 2.52, HBA 5, HBD 0, PSA 76.82, QED 0.73
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: YEKTZLFWHMWAOA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 512.2, ALogP 4.89, HBA 5, HBD 3, PSA 105.86, QED 0.1
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: OBFCUFFATXTFJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.77, ALogP 6.31, HBA 4, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): O=C(Oc1ccccc1/C=C\C(=O)c1cc2ccccc2o1)c1cccc(F)c1
InChIKey: BQRQCGRSMWJIPH-SEYXRHQNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.38, ALogP 5.69, HBA 4, HBD 0, PSA 56.51, QED 0.19
Compound (SMILES): CCCOc1ccc(C(=O)C(CCC(CNCC)C(=O)c2ccc(OCCC)cc2)CNCC)cc1.Cl
InChIKey: MFKLIPXMBOATPW-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for agonists of galanin receptor 2 (GalR2): a cell-based high-throughput screening assay for activators of beta-lactamase activity. (Class of assay: confirmatory) [Related pubchem assays: 864, 803 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 496.69, ALogP 5.56, HBA 6, HBD 2, PSA 76.66, QED 0.25
Compound (SMILES): CCn1c(SCc2nc(O)c3c(-c4ccccc4)csc3n2)nnc1-c1cccs1
InChIKey: GMXUNYDBJFTWLY-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 451.6, ALogP 5.7, HBA 9, HBD 1, PSA 76.72, QED 0.33
Compound (SMILES): CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: OLWYVNNSBYTRDY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.6, ALogP 4.47, HBA 6, HBD 0, PSA 72.22, QED 0.46
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: SGGQBTHMXMJMPS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.51, ALogP 3.92, HBA 6, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): CCC(C)N1C(=O)/C(=C/c2ccc3c(c2)CCN3CCCCl)C(=O)NC1=S
InChIKey: YTRFUPJVVWKJTJ-FOWTUZBSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.95, ALogP 3.1, HBA 4, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccco3)C2=O)cc1
InChIKey: MVFGYEGISABJBI-NTEUORMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.32, ALogP 2.12, HBA 4, HBD 2, PSA 91.65, QED 0.67
Compound (SMILES): CCOc1ccc(N/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2cncn2)cc1
InChIKey: JXBBURDQMAXCGB-WYMLVPIESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.64, ALogP 4.08, HBA 7, HBD 1, PSA 95.11, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)NCc2cccnc2)c1
InChIKey: CFQPOFALRDIOHO-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 436.32, ALogP 4.12, HBA 4, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCCCC3)c(O)c(Cl)cc12
InChIKey: KTTAQVUVZWEFEQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.78, ALogP 3.45, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: FGPQHXPCZCZXMB-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 477.33, ALogP 1.22, HBA 8, HBD 1, PSA 119.83, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: WVQODCPXOCIDGU-VMPITWQZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 1.45, HBA 5, HBD 3, PSA 114.43, QED 0.57
Compound (SMILES): O=C(O)c1c(O)nc2c(oc3ccccc32)c1-c1ccccc1
InChIKey: UDIMHEDOWCIESR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.29, ALogP 4.05, HBA 4, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): O=C(CSCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HKRSQINTDQRCSV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.48, ALogP 3.28, HBA 4, HBD 1, PSA 52.23, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(NC(S)=NCCc2ccc(F)cc2)cc1
InChIKey: GBFSFYSCDBSPJY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.36, ALogP 3.67, HBA 3, HBD 2, PSA 67.53, QED 0.29
Compound (SMILES): CCc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1[N+](=O)[O-]
InChIKey: LUFMHBQKBGNKAD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.55, ALogP 4.45, HBA 7, HBD 0, PSA 111.42, QED 0.37
Compound (SMILES): O=c1oc2ccccc2cc1-c1cn2ccccc2n1
InChIKey: IXPDWKSPNLAKQU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 262.27, ALogP 3.11, HBA 4, HBD 0, PSA 47.51, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: LWFKAUBYCJNQTD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 376.91, ALogP 5.46, HBA 3, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): Cn1cnnc1SCC(=O)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
InChIKey: XSOOYTWLQLUBLV-SDNWHVSQSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.5, ALogP 3.92, HBA 8, HBD 0, PSA 89.66, QED 0.58
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: XLCNLMGLUGYIJN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.54, ALogP 2.47, HBA 7, HBD 2, PSA 98.3, QED 0.45
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N/C=C1\C(=O)N(C)C(=O)C(C#N)=C1C
InChIKey: UTCGUCFDDFCNOK-UYRXBGFRSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 2826 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.52, ALogP 2.94, HBA 7, HBD 2, PSA 128.6, QED 0.49
Compound (SMILES): Oc1ccccc1Oc1c(F)c(F)nc(N2CCCC2)c1F
InChIKey: SADSOCDJWLWQQJ-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 310.28, ALogP 3.6, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)C1=C(c2ccccc2)S(=O)(=O)CCS1(=O)=O
InChIKey: NZRLBYAVNUTULU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.44, ALogP 1.84, HBA 5, HBD 1, PSA 97.38, QED 0.88
Compound (SMILES): S=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KBQUGQKOZBTLIO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 497.58, ALogP 5.8, HBA 7, HBD 2, PSA 88.59, QED 0.29
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\C=C1/N(C)c2ccccc2C1(C)C
InChIKey: VANSFRDHZRBRTF-DFCWUNANSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.46, ALogP 4.65, HBA 3, HBD 0, PSA 35.91, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(c4nc5ccccc5o4)CC3)sc2C)cc1
InChIKey: ZAALKEVYFJJSSL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.55, ALogP 5.12, HBA 7, HBD 1, PSA 80.49, QED 0.46
Compound (SMILES): CC1=Nc2ccccc2/C1=C\c1nc(-c2ccc(C(F)(F)F)cc2)oc1O
InChIKey: IKOYWCSTYAXJCF-GDNBJRDFSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 370.33, ALogP 5.71, HBA 4, HBD 1, PSA 58.62, QED 0.63
Compound (SMILES): Cl.O=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: WMFCAUNCGGQQJO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.83, ALogP 3.69, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1
InChIKey: NFMXLMWDGJITBD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.36, ALogP 2.24, HBA 7, HBD 1, PSA 91.16, QED 0.77
Compound (SMILES): Cc1cc(N)c(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1C
InChIKey: FXCXWBBKCSNAPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.35, ALogP 1.23, HBA 6, HBD 1, PSA 74.95, QED 0.69
Compound (SMILES): [O-][N+]1=CC(c2cc3ccccc3o2)=[N+]([O-])C2CCCCC21
InChIKey: PEQPGPBZDAYBSK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.31, ALogP 2.64, HBA 3, HBD 0, PSA 65.28, QED 0.6
Compound (SMILES): O=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1ccco1
InChIKey: QKPZFMVTSNNDIS-XFFZJAGNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 289.67, ALogP 3.49, HBA 5, HBD 1, PSA 76.47, QED 0.73
Compound (SMILES): O=C1/C(=C/N(C(=O)c2ccco2)c2ccc(Cl)cc2)Sc2ccccc21
InChIKey: YIJRSDWBIRIQQS-PDGQHHTCSA-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 381.84, ALogP 5.41, HBA 4, HBD 0, PSA 50.52, QED 0.57
Compound (SMILES): CCn1c(C)cc(/C=C2/SC(=S)NC2=O)c1C
InChIKey: GGVNEIPBUXHWIQ-UXBLZVDNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.39, ALogP 2.61, HBA 4, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): CCCCn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: BYQIJYYJOGNQNF-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 376.51, ALogP 3.02, HBA 8, HBD 1, PSA 96.49, QED 0.75
Compound (SMILES): Cc1sc2ncnc(NCC(c3ccco3)N(C)C)c2c1C.O=C(O)C(=O)O
InChIKey: UACOTZKZONUQMJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.43, ALogP 3.62, HBA 6, HBD 1, PSA 54.19, QED 0.78
Compound (SMILES): CCN=c1ccc(Br)cc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1O
InChIKey: PNJIZAARSJFIJX-VQHVLOKHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.13, ALogP 5.28, HBA 3, HBD 1, PSA 49.66, QED 0.53
Compound (SMILES): CCCn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1
InChIKey: KSXMCLNVFPZRBK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 343.43, ALogP 3.15, HBA 6, HBD 1, PSA 81.93, QED 0.83
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=S)NC1=O
InChIKey: VSPILHCSSFVETN-YRNVUSSQSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 333.41, ALogP 1.65, HBA 5, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): S=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KBQUGQKOZBTLIO-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 2918 nM (pChEMBL 5.539999961853027)
Descriptors: MW 497.58, ALogP 5.8, HBA 7, HBD 2, PSA 88.59, QED 0.29
Compound (SMILES): OCCCNc1nccc(-c2cc(Nc3cccc(Cl)c3)ncn2)n1
InChIKey: GIYJWNPAJFHPEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 2959 nM (pChEMBL 5.53000020980835)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=S)NC1=O
InChIKey: VSPILHCSSFVETN-YRNVUSSQSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 333.41, ALogP 1.65, HBA 5, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): S=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KBQUGQKOZBTLIO-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 2918 nM (pChEMBL 5.539999961853027)
Descriptors: MW 497.58, ALogP 5.8, HBA 7, HBD 2, PSA 88.59, QED 0.29