lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: KDGYBECFXUGDMP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.44, ALogP 6.21, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3ccccc3[nH]2)ccc1O
InChIKey: JPUYNZUUPSYIJB-VCHYOVAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.33, ALogP 2.65, HBA 4, HBD 3, PSA 86.71, QED 0.51
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: XWDFDAWPKPLAIX-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  2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 360.41, ALogP 4.59, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1)c1ccccc1
InChIKey: OLNXZPNKNYURID-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  7210 nM (pChEMBL 5.142000198364258)
Descriptors: MW 384.36, ALogP 5.21, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: FDDPRMWUPUWHOW-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  6480 nM (pChEMBL 5.188000202178955)
Descriptors: MW 330.39, ALogP 4.5, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCN(C)C(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: AYJKPBTXOIHUFT-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 430.98, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.67
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2)c1)c1ccccc1
InChIKey: SDLHRUDTCAGBLQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 316.36, ALogP 4.19, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: QHMZVFUKNGYBOM-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 464.99, ALogP 5.74, HBA 4, HBD 2, PSA 61.8, QED 0.45
Compound (SMILES): O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: JMSUDQYHPSNBSN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of recombinant mouse ATX expressed in HEK293 cells using FS3 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 478.33, ALogP 3.96, HBA 6, HBD 1, PSA 95.85, QED 0.54
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
InChIKey: WPEWQEMJFLWMLV-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.68, HBA 5, HBD 2, PSA 90.7, QED 0.63
Compound (SMILES): COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDMOROXKXONCAL-UEKVPHQBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP -0.07, HBA 6, HBD 3, PSA 121.96, QED 0.46
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: XZMSGMDXZKYDIU-WNAAXNPUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 494.59, ALogP 4.05, HBA 5, HBD 1, PSA 109.74, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)cc1
InChIKey: AOAIVWHJDSQHEK-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 428.54, ALogP 4.14, HBA 4, HBD 2, PSA 70.25, QED 0.45
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIKey: QOUFOUKZPOFDSA-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 364.83, ALogP 5.15, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CN1CCN(C)/C(=N/c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)C1
InChIKey: DCAMTBFFNOHDAW-DYTRJAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88763
Assay: Inhibition of PI3Kalpha in rat Rat1 cells reduction in phosphorylation of AKT at Ser473 residue incubated for 2 hrs by alpha screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 2.75, HBA 5, HBD 1, PSA 91.08, QED 0.66
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C1
InChIKey: JOYRSQQCLWAALH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response OPRD1 counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.3, ALogP 3.13, HBA 5, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCOCC2)CC1
InChIKey: AEJRXZAXGRDVEN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response OPRD1 counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.3, ALogP 2.37, HBA 6, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O.Cl
InChIKey: ZDRBJJNXJOSCLR-NZXABURVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.37, ALogP -4.33, HBA 10, HBD 9, PSA 218.81, QED 0.17
Compound (SMILES): CCOC(=O)c1ccc(N2CC3CCCCN3C2c2cccc(OC)c2O)cc1
InChIKey: RYOFLBSHVDGRGD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage fluorescence-based cell-based dose response assay for antagonists of kappa opioid receptor 1 (OPRK1).   (Class of assay: confirmatory) 
Measurement: IC50  6850 nM (pChEMBL 5.164000034332275)
Descriptors: MW 396.49, ALogP 3.95, HBA 6, HBD 1, PSA 62.24, QED 0.77
Compound (SMILES): COc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2Cl)cc(OC)c1OC
InChIKey: SSPYAPRDKNCABY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of the CXCR6 receptor using a CXCR4 receptor luminescent beta-arrestin counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 502.01, ALogP 4.12, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): CC(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: XSCBAUNBSITGFU-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of TR (unknown origin) assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.96, ALogP 5.05, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIKey: BTXWCRCKZYCRKL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage fluorescence-based cell-based dose response assay for antagonists of kappa opioid receptor 1 (OPRK1).   (Class of assay: confirmatory) 
Measurement: IC50  1580 nM (pChEMBL 5.801000118255615)
Descriptors: MW 354.43, ALogP 4.89, HBA 5, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: SOPJQJLWSNJZCY-LYBHJNIJSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 420.43, ALogP 2.57, HBA 8, HBD 0, PSA 108.17, QED 0.36
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)CC2CCCC2)c1
InChIKey: OSHQVSLMUWSXQS-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  3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 366.46, ALogP 4.86, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): O=C(c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)N1CCN(c2ncnc3ccsc23)CC1
InChIKey: ZLXNHWLZICQZPT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage fluorescence-based cell-based dose response assay for antagonists of kappa opioid receptor 1 (OPRK1).   (Class of assay: confirmatory) 
Measurement: IC50  1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 492.91, ALogP 4.51, HBA 7, HBD 0, PSA 67.15, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCc2csc(C)n2)cc1OC1CCN(C(C)C)CC1
InChIKey: FWNNFDXOWQESMM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 403.55, ALogP 3.64, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: MOVCEQJKJVEWQF-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of TR (unknown origin) assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.99, ALogP 5.44, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIKey: VSWBSWWIRNCQIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 285.77, ALogP 4.26, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CC(C)OC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: ZOYZJDSQGLSKMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response OPRD1 counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50  3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 424.38, ALogP 4.3, HBA 5, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: SBGANYDMSRERBE-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by QPatch assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.44, ALogP 4.9, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1
InChIKey: AYJRTVVIBJSSKN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: GPR119
Measurement: EC50 = 367.95 nM (pChEMBL 6.429999828338623)
Descriptors: MW 456.57, ALogP 3.95, HBA 8, HBD 0, PSA 98.42, QED 0.53
Compound (SMILES): COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1
InChIKey: VVZNWYXIOADGSW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 3.56, HBA 5, HBD 1, PSA 77.53, QED 0.59
Compound (SMILES): Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)cc1
InChIKey: KOOVEQKFKSCTMT-VXLYETTFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.83, ALogP 4.49, HBA 5, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1
InChIKey: GONFYUVPWPOVIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 344.41, ALogP 4.81, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N(C)[C@@H](C)c3ccccn3)no2)c1
InChIKey: JMYDHMCYZKRDPD-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as intracellular calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.42, ALogP 3.68, HBA 6, HBD 0, PSA 85.53, QED 0.58
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PYTMYKVIJXPNBD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3ccccc3[nH]2)ccc1O
InChIKey: JPUYNZUUPSYIJB-VCHYOVAHSA-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  17820 nM (pChEMBL 4.749000072479248)
Descriptors: MW 309.33, ALogP 2.65, HBA 4, HBD 3, PSA 86.71, QED 0.51
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2)c1)c1ccccc1
InChIKey: SDLHRUDTCAGBLQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) by parental cell based thallium flux assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 316.36, ALogP 4.19, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: JMSUDQYHPSNBSN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of recombinant mouse ATX expressed in HEK293 cells using LPC 17:0 as substrate after 30 mins by LC-MS/MS method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 478.33, ALogP 3.96, HBA 6, HBD 1, PSA 95.85, QED 0.54
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
InChIKey: WPEWQEMJFLWMLV-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.68, HBA 5, HBD 2, PSA 90.7, QED 0.63
Compound (SMILES): COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDMOROXKXONCAL-UEKVPHQBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP -0.07, HBA 6, HBD 3, PSA 121.96, QED 0.46
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: XZMSGMDXZKYDIU-WNAAXNPUSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3921 nM (pChEMBL 5.409999847412109)
Descriptors: MW 494.59, ALogP 4.05, HBA 5, HBD 1, PSA 109.74, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)cc1
InChIKey: AOAIVWHJDSQHEK-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 428.54, ALogP 4.14, HBA 4, HBD 2, PSA 70.25, QED 0.45
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O
InChIKey: CAOSCCRYLYQBES-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 residues) expressed in Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by DNA-cofactor addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 1.57, HBA 5, HBD 3, PSA 108.63, QED 0.65
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O.Cl
InChIKey: ZDRBJJNXJOSCLR-NZXABURVSA-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 379.37, ALogP -4.33, HBA 10, HBD 9, PSA 218.81, QED 0.17
Compound (SMILES): CC(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: XSCBAUNBSITGFU-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15084
Assay: Inhibition of ERP5 (unknown origin) assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.96, ALogP 5.05, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: SOPJQJLWSNJZCY-LYBHJNIJSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.43, ALogP 2.57, HBA 8, HBD 0, PSA 108.17, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NCc2csc(C)n2)cc1OC1CCN(C(C)C)CC1
InChIKey: FWNNFDXOWQESMM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.55, ALogP 3.64, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: MOVCEQJKJVEWQF-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15084
Assay: Inhibition of ERP5 (unknown origin) assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.99, ALogP 5.44, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIKey: VSWBSWWIRNCQIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 285.77, ALogP 4.26, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: SBGANYDMSRERBE-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in HEK293 cells by QPatch assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 374.44, ALogP 4.9, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1
InChIKey: AYJRTVVIBJSSKN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 456.57, ALogP 3.95, HBA 8, HBD 0, PSA 98.42, QED 0.53
Compound (SMILES): COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1
InChIKey: VVZNWYXIOADGSW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 6084 nM (pChEMBL 5.21999979019165)
Descriptors: MW 298.3, ALogP 3.56, HBA 5, HBD 1, PSA 77.53, QED 0.59
Compound (SMILES): Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)cc1
InChIKey: KOOVEQKFKSCTMT-VXLYETTFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.83, ALogP 4.49, HBA 5, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1
InChIKey: GONFYUVPWPOVIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PubChem BioAssay. SAR Analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1 in hERG expressing cells: FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 344.41, ALogP 4.81, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N(C)[C@@H](C)c3ccccn3)no2)c1
InChIKey: JMYDHMCYZKRDPD-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells co-expressing Gqi5 assessed as intracellular calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.42, ALogP 3.68, HBA 6, HBD 0, PSA 85.53, QED 0.58
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PYTMYKVIJXPNBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: JMSUDQYHPSNBSN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant full length human C-terminal His-tagged autotaxin expressed in human 293E cells assessed as choline release using lysophosphatidylcholine as substrate after 1 hr by Amplex red fluorescence assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 478.33, ALogP 3.96, HBA 6, HBD 1, PSA 95.85, QED 0.54
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
InChIKey: WPEWQEMJFLWMLV-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.68, HBA 5, HBD 2, PSA 90.7, QED 0.63
Compound (SMILES): COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDMOROXKXONCAL-UEKVPHQBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP -0.07, HBA 6, HBD 3, PSA 121.96, QED 0.46
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: XZMSGMDXZKYDIU-WNAAXNPUSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6047 nM (pChEMBL 5.21999979019165)
Descriptors: MW 494.59, ALogP 4.05, HBA 5, HBD 1, PSA 109.74, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)cc1
InChIKey: AOAIVWHJDSQHEK-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as inhibition of DNA pairing using [32P]-ssDNA by measuring D-loop formation incubated for 15 mins by gel electrophoresis method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 428.54, ALogP 4.14, HBA 4, HBD 2, PSA 70.25, QED 0.45
Compound (SMILES): CC(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: XSCBAUNBSITGFU-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human PDI expressed in Escherichia coli assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 431.96, ALogP 5.05, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: SOPJQJLWSNJZCY-LYBHJNIJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.43, ALogP 2.57, HBA 8, HBD 0, PSA 108.17, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NCc2csc(C)n2)cc1OC1CCN(C(C)C)CC1
InChIKey: FWNNFDXOWQESMM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.55, ALogP 3.64, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: MOVCEQJKJVEWQF-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human PDI expressed in Escherichia coli assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 445.99, ALogP 5.44, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIKey: VSWBSWWIRNCQIJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human cloned D1 dopamine receptor expressed in HEKT cells incubated for 90 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 285.77, ALogP 4.26, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: SBGANYDMSRERBE-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  440 nM (pChEMBL 6.35699987411499)
Descriptors: MW 374.44, ALogP 4.9, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1
InChIKey: VVZNWYXIOADGSW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 5324 nM (pChEMBL 5.269999980926514)
Descriptors: MW 298.3, ALogP 3.56, HBA 5, HBD 1, PSA 77.53, QED 0.59
Compound (SMILES): Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)cc1
InChIKey: KOOVEQKFKSCTMT-VXLYETTFSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.83, ALogP 4.49, HBA 5, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N(C)[C@@H](C)c3ccccn3)no2)c1
InChIKey: JMYDHMCYZKRDPD-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PubChem BioAssay. Discovery of Novel Antagonists of Muscarinic Receptor M5: CRC Assay.   (Class of assay: confirmatory) 
Measurement: IC50  440 nM (pChEMBL 6.35699987411499)
Descriptors: MW 379.42, ALogP 3.68, HBA 6, HBD 0, PSA 85.53, QED 0.58
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PYTMYKVIJXPNBD-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: JMSUDQYHPSNBSN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin in healthy human whole blood assessed as reduction in LPA level after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.33, ALogP 3.96, HBA 6, HBD 1, PSA 95.85, QED 0.54
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
InChIKey: WPEWQEMJFLWMLV-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.68, HBA 5, HBD 2, PSA 90.7, QED 0.63
Compound (SMILES): COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDMOROXKXONCAL-UEKVPHQBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP -0.07, HBA 6, HBD 3, PSA 121.96, QED 0.46
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: XZMSGMDXZKYDIU-WNAAXNPUSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  7497.3 nM (pChEMBL 5.125)
Descriptors: MW 494.59, ALogP 4.05, HBA 5, HBD 1, PSA 109.74, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)cc1
InChIKey: AOAIVWHJDSQHEK-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as effect on ssDNA annealing using ssDNA oligonucleotide by fluorescence-quenching assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.54, ALogP 4.14, HBA 4, HBD 2, PSA 70.25, QED 0.45
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O
InChIKey: CAOSCCRYLYQBES-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of human TET3 catalytic domain (E824 to I1795 residues) expressed in mammalian cells using 5-methylcytosine as substrate preincubated for 10 mins followed by DNA-cofactor addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 1.57, HBA 5, HBD 3, PSA 108.63, QED 0.65
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: SOPJQJLWSNJZCY-LYBHJNIJSA-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 420.43, ALogP 2.57, HBA 8, HBD 0, PSA 108.17, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NCc2csc(C)n2)cc1OC1CCN(C(C)C)CC1
InChIKey: FWNNFDXOWQESMM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.55, ALogP 3.64, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIKey: VSWBSWWIRNCQIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human cloned D2 dopamine receptor expressed in human fibroblasts incubated for 90 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 285.77, ALogP 4.26, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: SBGANYDMSRERBE-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54912
Assay: PubChem BioAssay. SAR analysis for the identification of selective inhibitors of TASK1 against parental cells: FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  1240 nM (pChEMBL 5.9070000648498535)
Descriptors: MW 374.44, ALogP 4.9, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1
InChIKey: VVZNWYXIOADGSW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 298.3, ALogP 3.56, HBA 5, HBD 1, PSA 77.53, QED 0.59
Compound (SMILES): Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)cc1
InChIKey: KOOVEQKFKSCTMT-VXLYETTFSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 348.83, ALogP 4.49, HBA 5, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PYTMYKVIJXPNBD-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: JMSUDQYHPSNBSN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin in healthy human plasma assessed as reduction in LPA level after 3 hrs by mass spectrometric analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 478.33, ALogP 3.96, HBA 6, HBD 1, PSA 95.85, QED 0.54
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
InChIKey: WPEWQEMJFLWMLV-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.68, HBA 5, HBD 2, PSA 90.7, QED 0.63
Compound (SMILES): COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDMOROXKXONCAL-UEKVPHQBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP -0.07, HBA 6, HBD 3, PSA 121.96, QED 0.46
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: XZMSGMDXZKYDIU-WNAAXNPUSA-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 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 494.59, ALogP 4.05, HBA 5, HBD 1, PSA 109.74, QED 0.56
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: SOPJQJLWSNJZCY-LYBHJNIJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 420.43, ALogP 2.57, HBA 8, HBD 0, PSA 108.17, QED 0.36
Compound (SMILES): CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIKey: VSWBSWWIRNCQIJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human cloned D3 dopamine receptor expressed in HEKT cells incubated for 90 mins by scintillation counting based radioligand binding assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 285.77, ALogP 4.26, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: SBGANYDMSRERBE-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54912
Assay: PubChem BioAssay. SAR analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1(KCNK3):Automated Electrophysiology.   (Class of assay: confirmatory) 
Measurement: IC50  11 nM (pChEMBL 7.959000110626221)
Descriptors: MW 374.44, ALogP 4.9, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1
InChIKey: VVZNWYXIOADGSW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 3.56, HBA 5, HBD 1, PSA 77.53, QED 0.59
Compound (SMILES): Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)cc1
InChIKey: KOOVEQKFKSCTMT-VXLYETTFSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.83, ALogP 4.49, HBA 5, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PYTMYKVIJXPNBD-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: JMSUDQYHPSNBSN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 478.33, ALogP 3.96, HBA 6, HBD 1, PSA 95.85, QED 0.54
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
InChIKey: WPEWQEMJFLWMLV-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.68, HBA 5, HBD 2, PSA 90.7, QED 0.63