lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CCCC3)ccc12
InChIKey: ZGARTMGVKOLCEA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 2535 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.32, ALogP 2.1, HBA 4, HBD 0, PSA 59.75, QED 0.81
Compound (SMILES): COc1ccc(Nc2nc3ccc(C)cc3cc2C#N)c(OC)c1
InChIKey: IGWNLPUDHDIQLV-UHFFFAOYSA-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 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 319.36, ALogP 4.18, HBA 5, HBD 1, PSA 67.17, QED 0.78
Compound (SMILES): CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@H]1CCO
InChIKey: WZDAFVZLMKVKDS-YBXHNAATSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69485 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 563.62, ALogP 5.55, HBA 5, HBD 2, PSA 88.52, QED 0.29
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: RRSMDNOGTUBOSA-ZVHZXABRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 369.42, ALogP 4.83, HBA 4, HBD 2, PSA 66.62, QED 0.38
Compound (SMILES): Cc1nn(-c2ccncc2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: AGSHQMKYSVDCKW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 334.22, ALogP 3.62, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1S(=O)(=O)Oc1ccc(Cl)cc1
InChIKey: VCBIEXLZPZYLOK-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PubChem BioAssay. Absorbance-based biochemical high throughput dose response assay to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: IC50  42840 nM (pChEMBL 4.368000030517578)
Descriptors: MW 317.71, ALogP 1.75, HBA 7, HBD 0, PSA 104.33, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(Cl)cc2Cl)cc1
InChIKey: LIFZSMOBQQRLQV-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  16499 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 365.26, ALogP 3.94, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)C(=O)c4c[nH]c5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: LHHNLZWHHASTAJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89182 nM (pChEMBL 4.050000190734863)
Descriptors: MW 607.63, ALogP 5.41, HBA 6, HBD 3, PSA 106.77, QED 0.17
Compound (SMILES): CC(O)(c1ccccc1)c1nc(-c2cc3ccccc3o2)cs1
InChIKey: ZZZMTDBOVOBSDF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69501 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 321.4, ALogP 4.81, HBA 4, HBD 1, PSA 46.26, QED 0.59
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1
InChIKey: POPNGLHPEKTRJY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 423.51, ALogP 2.75, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: LZSQIAUJZAMIJA-ZMOGYAJESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.31, ALogP 4.97, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: SYEYVZOVGXYKBL-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 281.27, ALogP 2.11, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): COc1cccc(-c2cnc3c(NC=O)cc(-c4ccoc4)cn23)c1
InChIKey: ZKOTZJIZHVYARQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89193 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.35, ALogP 3.84, HBA 5, HBD 1, PSA 68.77, QED 0.56
Compound (SMILES): O=C1NC(=S)SC1=Cc1ccc(F)cc1
InChIKey: BQOQSIQMDZUHKF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 239.3, ALogP 2.31, HBA 3, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): NC(=S)NN=Cc1ccc(OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cn1
InChIKey: RVBSAHUEAWPHMO-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 = 7061 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.7, ALogP 3.19, HBA 6, HBD 2, PSA 98.83, QED 0.24
Compound (SMILES): O=C(c1cccs1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: VDOKGDMLRMELRV-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
Measurement: AC50 = 2722 nM (pChEMBL 5.570000171661377)
Descriptors: MW 357.87, ALogP 3.91, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Cc1ccc2c(CN(C)Cc3ccccc3)cc(=O)oc2c1
InChIKey: LIGMMUNUVGGDQE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 293.37, ALogP 3.73, HBA 3, HBD 0, PSA 33.45, QED 0.69
Compound (SMILES): O=C(c1ccc(Cl)s1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1
InChIKey: SUUOULGPESURKW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 421.88, ALogP 5.53, HBA 5, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): CC(=O)ON=C1C=CC(=C(C#N)c2ccccc2)C=C1
InChIKey: LCPOATCJCJOUDL-NMHNQTHPSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49786 nM (pChEMBL 4.302999973297119)
Descriptors: MW 264.28, ALogP 3.01, HBA 4, HBD 0, PSA 62.45, QED 0.47
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCN4CCNC4)c1c23
InChIKey: FXAZMTYGRNMBDT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 348.41, ALogP 2.7, HBA 6, HBD 2, PSA 70.4, QED 0.54
Compound (SMILES): O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCC1=CCCCC1
InChIKey: KYZWRELOPSCNTC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.37, ALogP 2.2, HBA 5, HBD 1, PSA 109.62, QED 0.36
Compound (SMILES): O=C1CSC(=S)N1Nc1ccccc1
InChIKey: SNRGCDPTDOAQEQ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  53970 nM (pChEMBL 4.26800012588501)
Descriptors: MW 224.31, ALogP 1.87, HBA 4, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cn3c(=O)oc4ccc(C(=O)N5CCCC5)cc43)sc2c1
InChIKey: FSTSIRYDMRKCTO-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 466.52, ALogP 3.48, HBA 8, HBD 1, PSA 106.67, QED 0.47
Compound (SMILES): N#Cc1ccccc1OCC(O)CS(=O)(=O)c1ccccc1
InChIKey: GBEJSYUFDQLUED-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.37, ALogP 1.77, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): Cc1ccc(CSc2nnc(NC(=O)c3ccc4ncsc4c3)s2)cc1
InChIKey: DILAYHMILOWCDU-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 398.54, ALogP 5, HBA 7, HBD 1, PSA 67.77, QED 0.38
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2o1
InChIKey: WLWRBOFZMOBYJR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using L-kynurenine as substrate measured after 20 hrs by LC-MS/MS method
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 204.01, ALogP 2.84, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): CN(C)c1ccc(-c2cccc3nccn23)cc1
InChIKey: KVTVRQHOXSNKHT-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 237.31, ALogP 3.07, HBA 3, HBD 0, PSA 20.54, QED 0.68
Compound (SMILES): CC(=O)NC(CCc1ccc(Cl)c(Cl)c1)c1cccc(O)c(=O)c1
InChIKey: MIGSPHGJQIIJCX-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.24, ALogP 3.87, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccc2)n1Cc1ccccc1
InChIKey: IZQCJYDBOLXUJA-FOCLMDBBSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.41, ALogP 4.62, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C(F)(F)F
InChIKey: QACOGNLQPASLTK-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 383.42, ALogP 4.17, HBA 5, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): C(=N/c1cnc2ccccc2c1)\c1ccc2ccccc2n1
InChIKey: FOOVLXYORBIGKA-UDWIEESQSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human recombinant AMPK GST-tagged alpha1/Myc-tagged beta1/HA-tagged gamma1 expressed in African green monkey COS7 cells assessed as increase in SAMS peptide phosphorylation measured after 10 mins in presence of [gamma33P]ATP by scintillation counting method relative to control
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 283.33, ALogP 4.53, HBA 3, HBD 0, PSA 38.14, QED 0.51
Compound (SMILES): CCCCN(C=O)c1c(CC)nc2c(OCc3ccc(Cl)cc3Cl)cccn12
InChIKey: OKAWDYFJMMOXPO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6010 nM (pChEMBL 5.2210001945495605)
Descriptors: MW 420.34, ALogP 5.55, HBA 4, HBD 0, PSA 46.84, QED 0.43
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: IKXIIZVZIHRPQG-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1000 nM (pChEMBL 6)
Descriptors: MW 382.39, ALogP 2.66, HBA 5, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: OAVHRLBEQIPZNM-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  270 nM (pChEMBL 6.568999767303467)
Descriptors: MW 454.44, ALogP 2.21, HBA 8, HBD 2, PSA 156.41, QED 0.41
Compound (SMILES): C/C(=C\c1ccccc1)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIKey: OGVCCEGARMVLKV-ZRDIBKRKSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 330.31, ALogP 5.32, HBA 3, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): Cc1ccccc1OC(C)C(=O)Nc1cccnc1
InChIKey: BNNNWXDVDJMGKH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 256.31, ALogP 2.8, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Fc1ccc(-c2nc3ccc(Cl)cn3c2Cc2ccsc2)cc1
InChIKey: KFKWLAYGLQRAOX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 70350 nM (pChEMBL 4.150000095367432)
Descriptors: MW 342.83, ALogP 5.45, HBA 3, HBD 0, PSA 17.3, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12
InChIKey: FFYGFZTYBCQHEP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 503.63, ALogP 3.78, HBA 7, HBD 1, PSA 87.02, QED 0.45
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5cc(C(F)(F)F)ccc5c4O)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: NFXPDGXKVDFZQF-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3947 nM (pChEMBL 5.400000095367432)
Descriptors: MW 659.63, ALogP 6.93, HBA 6, HBD 3, PSA 97.8, QED 0.19
Compound (SMILES): Cc1cccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1
InChIKey: CUTDHHHPRRMHMR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.48, ALogP 2.89, HBA 4, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): COCCNc1nc(NCc2ccc(C(C)C)cc2)c2sccc2n1
InChIKey: SVEIZWICONZVJV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  24500 nM (pChEMBL 4.611000061035156)
Descriptors: MW 356.5, ALogP 4.49, HBA 6, HBD 2, PSA 59.07, QED 0.58
Compound (SMILES): CCN(CC)Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: DQKZVZRKPRQVEU-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 373.46, ALogP 3.77, HBA 7, HBD 1, PSA 71.24, QED 0.53
Compound (SMILES): O=S(=O)(c1c(F)cccc1F)N(CCc1ccc(F)cc1)C[C@@H](O)COCc1ccccc1
InChIKey: TUDLUAMUYUNUTB-OAQYLSRUSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.52, ALogP 3.92, HBA 4, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1
InChIKey: BYXOFHRFMXTDHR-GARJFASQSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 7887 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.37, ALogP 2.38, HBA 7, HBD 4, PSA 116.6, QED 0.62
Compound (SMILES): COc1ccc(NC=O)c(C(=O)CCNC(C)=O)c1
InChIKey: JYWNYMJKURVPFH-UHFFFAOYSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 264.28, ALogP 0.97, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)N2CCCC2)cc1
InChIKey: DJBJFGLGULOEOI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 485.65, ALogP 3.75, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4ccc(SC)cc4s3)o2)cc1
InChIKey: ZJZOOXIPOJLTHL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 370.46, ALogP 4.82, HBA 8, HBD 1, PSA 73.07, QED 0.5
Compound (SMILES): Oc1cc(C=NNc2ccccc2)nc(O)n1
InChIKey: NCVGVHHCANFQMT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 15626 nM (pChEMBL 4.809999942779541)
Descriptors: MW 230.23, ALogP 1.33, HBA 6, HBD 3, PSA 90.63, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4ccc(OC)c(OC)c4)n3c2)cc1OC
InChIKey: UFBKHSQSNDHQQX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89224 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.49, ALogP 4.66, HBA 7, HBD 1, PSA 83.32, QED 0.44
Compound (SMILES): Cc1nnn(-c2nonc2N)c1C(=O)NNC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZQHADAHYQFTKRW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29905 nM (pChEMBL 4.52400016784668)
Descriptors: MW 397.18, ALogP 0.92, HBA 9, HBD 3, PSA 153.85, QED 0.55
Compound (SMILES): COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
InChIKey: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.36, ALogP 4.24, HBA 7, HBD 1, PSA 73.07, QED 0.6
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3nccs3)sc2c1
InChIKey: RLCRUSWFLSWTEC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 317.44, ALogP 4.35, HBA 5, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCOC(=O)C1(C)C(=O)CC2c3nc4ccccc4cc3CN2C1=O
InChIKey: OFUJHSIUARGGNL-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 83190 nM (pChEMBL 4.079999923706055)
Descriptors: MW 338.36, ALogP 2.16, HBA 5, HBD 0, PSA 76.57, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4cccc(C(C)=O)c4)n3c2)cc1OC
InChIKey: NMNJPZJWOGBRBF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89213 nM (pChEMBL 4.050000190734863)
Descriptors: MW 429.48, ALogP 4.85, HBA 6, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): C[C@@H]1CN([C@@H](C)COC(=O)C(C)(C)C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: JYLJYHDOXFQHEK-WVEXKQSWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 768.95, ALogP 7.18, HBA 8, HBD 2, PSA 143.58, QED 0.22
Compound (SMILES): Cl.O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
InChIKey: DFCMXGPRGZBPTF-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  384.1 nM (pChEMBL 6.415999889373779)
Descriptors: MW 414.51, ALogP 3.55, HBA 4, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIKey: HPLHTVFIJXOJHJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35866 nM (pChEMBL 4.445000171661377)
Descriptors: MW 434.47, ALogP 1.98, HBA 7, HBD 2, PSA 122.24, QED 0.64
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1F
InChIKey: SGFHCQGFWULLLR-VAWYXSNFSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 357.39, ALogP 4.15, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): COc1ccc(C(=O)NNc2nc3c(OC)cccc3s2)cc1
InChIKey: DNKOMIKGQYAYBB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 329.38, ALogP 3.07, HBA 6, HBD 2, PSA 72.48, QED 0.7
Compound (SMILES): CN(C)c1ncnc2c1nnn2C1OC(CO)C(O)C1O
InChIKey: JHZKUIUDOKIAQC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91189 nM (pChEMBL 4.039999961853027)
Descriptors: MW 296.29, ALogP -2.1, HBA 10, HBD 3, PSA 129.65, QED 0.58
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1
InChIKey: HHLPSPFZUGDXCY-WPWMEQJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.46, ALogP 4.62, HBA 2, HBD 2, PSA 57.25, QED 0.39
Compound (SMILES): Cc1cc(O)cc2c1C1CCC3(C)C(=O)CCC3C1C=C2
InChIKey: KRCRSBUGDLOMGX-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 282.38, ALogP 4.21, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C(Nc1c(-c2ccc3c(c2)OCO3)n[nH]c1O)c1ccccc1
InChIKey: IPGPKIORYGNCCS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 9433 nM (pChEMBL 5.03000020980835)
Descriptors: MW 323.31, ALogP 2.76, HBA 5, HBD 3, PSA 96.47, QED 0.69
Compound (SMILES): O=C(O)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: FXYYWIFZIMQCMX-JLHYYAGUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 9156 nM (pChEMBL 5.039999961853027)
Descriptors: MW 456.93, ALogP 4.11, HBA 6, HBD 1, PSA 117.82, QED 0.4
Compound (SMILES): CCN1CCN(c2ncc3c(n2)CCN(Cc2ccc(Br)s2)C3)CC1
InChIKey: CRKAQKLZOBCEGS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 74680 nM (pChEMBL 4.130000114440918)
Descriptors: MW 422.4, ALogP 3, HBA 6, HBD 0, PSA 35.5, QED 0.76
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: OIDACLQVAGIDMT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: OMVRRHJJQILIJX-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 12330 nM (pChEMBL 4.909999847412109)
Descriptors: MW 212.12, ALogP 1.2, HBA 5, HBD 1, PSA 123.58, QED 0.59
Compound (SMILES): N#CCSc1nnc(N)s1
InChIKey: ZBVBOQVOUOWILA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 172.24, ALogP 0.74, HBA 6, HBD 1, PSA 75.59, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N2CCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)c1
InChIKey: ASIDNSDTGUNFFZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 400.48, ALogP 3.69, HBA 5, HBD 0, PSA 69.46, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: BBMDHYVFYVDMCE-HAVVHWLPSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 408.55, ALogP 3.36, HBA 8, HBD 1, PSA 72.78, QED 0.53
Compound (SMILES): CC(=O)Oc1ccccc1/C=C(\C)c1noc(-c2ccccc2O)n1
InChIKey: YAOALXVGZHSAND-VAWYXSNFSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 336.35, ALogP 3.93, HBA 6, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): NC(=O)c1ccc(OC2CSC2)cc1
InChIKey: PQLJFXZQTIPLRE-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 209.27, ALogP 1.28, HBA 3, HBD 1, PSA 52.32, QED 0.82
Compound (SMILES): Cc1ccoc1C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: BIMMBLRUJPZUTG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 388.35, ALogP 5.11, HBA 3, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)Nc2cccs2)[C@@H](OC(=O)Nc2cccs2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: SRAGKCODTHYKPM-UMTXDNHDSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2331 nM (pChEMBL 5.631999969482422)
Descriptors: MW 669.76, ALogP 3.55, HBA 12, HBD 2, PSA 158.04, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)c2sc(=O)n(Cc3cccc(C(F)(F)F)c3)c2C)cc1OC
InChIKey: LLTMUIPFQIJSOX-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  13906 nM (pChEMBL 4.85699987411499)
Descriptors: MW 452.45, ALogP 4.55, HBA 6, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): Cc1cc(N2CCCC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: VVBCJANRVIZXGX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  1840 nM (pChEMBL 5.735000133514404)
Descriptors: MW 212.3, ALogP 3.14, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(CN3CCCC3)cc2)cc1
InChIKey: YRFSUOQVFITONK-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 312.37, ALogP 3.77, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
InChIKey: NUPJIGQFXCQJBK-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR7 (wild radish) 
Measurement: IC50 = 4776 nM (pChEMBL 5.320000171661377)
Descriptors: MW 305.33, ALogP 1.22, HBA 5, HBD 2, PSA 100.88, QED 0.85
Compound (SMILES): COc1ccc(/C=C(/C#N)c2nc(-c3ccccc3C)no2)cc1O
InChIKey: NGZBJZPSJZYLFV-ZROIWOOFSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 333.35, ALogP 3.82, HBA 6, HBD 1, PSA 92.17, QED 0.73
Compound (SMILES): CN(CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: QNFSUQPPDZUYLT-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.56, ALogP 3.34, HBA 4, HBD 1, PSA 55.89, QED 0.66
Compound (SMILES): CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIKey: NVGOPFQZYCNLDU-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 303.67, ALogP 2.95, HBA 4, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CN(Cc1cc(Cl)cc(Cl)c1)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1CO
InChIKey: YPSDOYLDQXJDKB-BVSLBCMMSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1333 nM (pChEMBL 5.875)
Descriptors: MW 458.39, ALogP 4.41, HBA 3, HBD 2, PSA 59.57, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCCO)nc(=O)n1CC2
InChIKey: XGLCEFVSFBTQPQ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 317.35, ALogP 0.89, HBA 7, HBD 2, PSA 85.61, QED 0.85
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2C[C@H]3CON(C)[C@H]3C[C@H]2c2ccc(N3CCCCC3)cc2)c(C)c1
InChIKey: FUGIXGUQLUYLDT-RNXOBYDBSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 483.68, ALogP 4.6, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): Oc1c(N=Nc2nn[nH]n2)ccc2ccccc12
InChIKey: WTOMASUNAPBPMR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 240.23, ALogP 2.47, HBA 6, HBD 2, PSA 99.41, QED 0.67
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccc(Cl)cc3s2)oc2ccccc12
InChIKey: KVDZOAHKXPUJJH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 342.81, ALogP 5.26, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cn3c(-c4ccc(Oc5ccccc5)cc4)cnc3cn2)cc1
InChIKey: FEHWRQTWEMENGY-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  18306 nM (pChEMBL 4.736999988555908)
Descriptors: MW 477.57, ALogP 5.15, HBA 6, HBD 1, PSA 71.76, QED 0.33
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)ccc1OCc1ccccc1
InChIKey: VSOSJUHDGNATRH-XKZIYDEJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  7990 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 442.47, ALogP 4.78, HBA 5, HBD 1, PSA 88.43, QED 0.53
Compound (SMILES): COc1ccc(Nc2nc3ccc(C)cc3cc2C#N)c(OC)c1
InChIKey: IGWNLPUDHDIQLV-UHFFFAOYSA-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 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.36, ALogP 4.18, HBA 5, HBD 1, PSA 67.17, QED 0.78
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: RRSMDNOGTUBOSA-ZVHZXABRSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 369.42, ALogP 4.83, HBA 4, HBD 2, PSA 66.62, QED 0.38
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1S(=O)(=O)Oc1ccc(Cl)cc1
InChIKey: VCBIEXLZPZYLOK-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49727 nM (pChEMBL 4.302999973297119)
Descriptors: MW 317.71, ALogP 1.75, HBA 7, HBD 0, PSA 104.33, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(Cl)cc2Cl)cc1
InChIKey: LIFZSMOBQQRLQV-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  6810 nM (pChEMBL 5.166999816894531)
Descriptors: MW 365.26, ALogP 3.94, HBA 2, HBD 1, PSA 49.41, QED 0.87