lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OC)c1C(=O)NCCc1ccccc1
InChIKey: YISMITNRIGMMMD-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 = 9598 nM (pChEMBL 5.019999980926514)
Descriptors: MW 285.34, ALogP 2.68, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CC(C)[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: MUTMTQWGRSPNIB-GJFSDDNBSA-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  26 nM (pChEMBL 7.585000038146973)
Descriptors: MW 477.58, ALogP 3.49, HBA 4, HBD 3, PSA 80.47, QED 0.51
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: XPEIHUJXEYVUML-RSAXXLAASA-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  260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 446.47, ALogP 2.65, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3n[nH]c4ccccc34)sc2c1
InChIKey: GCMFWQXFSRTVSF-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 351.39, ALogP 3.38, HBA 5, HBD 3, PSA 99.77, QED 0.53
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: XLFQWUOVKOUXOH-UQKRIMTDSA-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  10 nM (pChEMBL 8)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): O=C(c1cc(=O)c2cc(Cl)ccc2o1)N1CCN(Cc2ccccc2)CC1
InChIKey: BBAXQPQYAPCWOW-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.85, ALogP 3.4, HBA 4, HBD 0, PSA 53.76, QED 0.7
Compound (SMILES): O/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: RWLCAOXVHPOAFD-YBFXNURJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.34, ALogP 3.12, HBA 6, HBD 1, PSA 68.87, QED 0.46
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)CCc1ccc(F)cc1
InChIKey: ZJMBBCSXJSZHJR-KRWDZBQOSA-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  9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 424.52, ALogP 3.24, HBA 4, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): CC(C)N(C)c1ncnc2c1ncn2[C@H]1CN(Cc2cccnc2)C[C@@H](CO)O1
InChIKey: LUPCVFUBFQBCBE-DLBZAZTESA-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67536 nM (pChEMBL 4.170000076293945)
Descriptors: MW 397.48, ALogP 1.46, HBA 9, HBD 1, PSA 92.43, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)c1cccc(F)c1
InChIKey: QGQXUJOCMIBDOI-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29905 nM (pChEMBL 4.52400016784668)
Descriptors: MW 373.77, ALogP 3.52, HBA 4, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(-c2ccccc2)n1
InChIKey: AJPLAFYBSJYISV-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Antagonist activity at prolink-tagged TrkC (unknown origin) expressed in cells assessed as inhibition of NT3-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NT3 addition measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.22, ALogP 4.74, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Nc1ccc(C(=O)NN2C(=O)[C@H](Cl)C2c2ccc(Cl)cc2)cc1
InChIKey: YKDWSLZKAPVLDU-KWCCSABGSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  11687 nM (pChEMBL 4.932000160217285)
Descriptors: MW 350.21, ALogP 2.76, HBA 3, HBD 2, PSA 75.43, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@H]3n4c(=O)ccc(=O)n4C[C@H](OC(=O)Nc4cccs4)[C@@]3(O)C2)cc1
InChIKey: IUSZFAMCFQJUOP-HYFFOGBASA-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  6498 nM (pChEMBL 5.186999797821045)
Descriptors: MW 518.57, ALogP 0.99, HBA 10, HBD 2, PSA 139.94, QED 0.52
Compound (SMILES): Oc1nnc(/C=C/c2ccc(F)cc2)o1
InChIKey: RBFMGYABONJBID-ZZXKWVIFSA-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 206.18, ALogP 2.08, HBA 4, HBD 1, PSA 59.15, QED 0.82
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2F)c1-c1cccs1
InChIKey: MWZHRSWMGHYMNE-UFWORHAWSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.38, ALogP 1.86, HBA 10, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: BCUYPBIODKWPRI-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 > 89214 nM (pChEMBL 4.050000190734863)
Descriptors: MW 405.45, ALogP 4.97, HBA 4, HBD 2, PSA 68.01, QED 0.63
Compound (SMILES): O=C(CN1C(=O)C2CCCCC2C1=O)Nc1nc2ccc(F)cc2s1
InChIKey: JCFSCFSIBAQTER-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 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 361.4, ALogP 2.55, HBA 5, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C(NCCc1ccccc1)/C(=N\O)c1ccccc1
InChIKey: QMDWKFOHFWAXQV-SDXDJHTJSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.32, ALogP 2.22, HBA 3, HBD 2, PSA 61.69, QED 0.5
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: LCCALNHRVSPICC-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.38, ALogP 4.48, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CN(N=O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIKey: IJOCQJGYYDLLAT-RMKNXTFCSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli BL21 (DE3) using DCPIP as substrate
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 289.34, ALogP 4.52, HBA 3, HBD 0, PSA 45.56, QED 0.52
Compound (SMILES): CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIKey: UKZSZLMBZKZOQQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry
Measurement: Ki = 148000 nM (pChEMBL 3.8299999237060547)
Descriptors: MW 291.33, ALogP 2.21, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=[N+]([O-])c1ccc(N(CCO)CCO)c2c1no[n+]2[O-]
InChIKey: TXBLXYIFRHQOPU-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 = 6439 nM (pChEMBL 5.190000057220459)
Descriptors: MW 284.23, ALogP -0.84, HBA 8, HBD 2, PSA 139.81, QED 0.4
Compound (SMILES): O=C(CF)N(O)c1ccc(C=Cc2ccccc2)cc1
InChIKey: YMRIBQFQMYWELA-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 = 4205 nM (pChEMBL 5.380000114440918)
Descriptors: MW 271.29, ALogP 3.55, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): Cc1ccccc1-c1noc(/C(C#N)=C\c2ccc3c(c2)OCCO3)n1
InChIKey: VKQJINJXTLYWDJ-GDNBJRDFSA-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 345.36, ALogP 3.88, HBA 6, HBD 0, PSA 81.17, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccc3nccnc3c2)c1
InChIKey: QNWDUFUJNRWWCG-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 436.39, ALogP 5.15, HBA 4, HBD 2, PSA 83.98, QED 0.46
Compound (SMILES): O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1CCC(=O)N(CCO)c1ccccc1
InChIKey: MJGXNLXLSMFZGM-UYRXBGFRSA-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 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 456.55, ALogP 3.03, HBA 7, HBD 1, PSA 79.31, QED 0.51
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc3nc(O)c(O)nc3c2)c1
InChIKey: UHGWFOUJHSISIJ-UHFFFAOYSA-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 296.29, ALogP 2, HBA 6, HBD 3, PSA 108.23, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)NCc2cccnc2)c1
InChIKey: KBPWISVKKWCEJZ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  9774.96 nM (pChEMBL 5.010000228881836)
Descriptors: MW 395.48, ALogP 3.43, HBA 4, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): Cc1ccc(CC2(c3ccccc3)NC(=O)NC2=O)cc1
InChIKey: QQSBKOAFYCBGFA-UHFFFAOYSA-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 = 18607 nM (pChEMBL 4.730000019073486)
Descriptors: MW 280.33, ALogP 2.27, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CC1(Cc2ccc(C(F)(F)F)o2)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: FFQUTICDHROJDA-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 > 69562 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 439.36, ALogP 6.44, HBA 2, HBD 1, PSA 42.24, QED 0.48
Compound (SMILES): NC(Cc1ccc(C(F)(F)F)cc1)c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1
InChIKey: DMIOMJKYJGXESA-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  35080 nM (pChEMBL 4.454999923706055)
Descriptors: MW 465.5, ALogP 3.66, HBA 7, HBD 4, PSA 113.16, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2ccccc2)c1
InChIKey: NJYCKJGNJMIWCQ-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 225.25, ALogP 3.77, HBA 2, HBD 0, PSA 43.14, QED 0.45
Compound (SMILES): Clc1ccc(-c2nc3ccc(Cl)cn3c2Cc2ccsc2)cc1
InChIKey: POLCCTWTXRRSEL-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 > 91152 nM (pChEMBL 4.039999961853027)
Descriptors: MW 359.28, ALogP 5.96, HBA 3, HBD 0, PSA 17.3, QED 0.44
Compound (SMILES): Cc1cc(C)c2nc(SC3CCOC3=O)cc(C)c2c1
InChIKey: AVUUKLPJAUFQCC-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 3663 nM (pChEMBL 5.440000057220459)
Descriptors: MW 287.38, ALogP 3.57, HBA 4, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)s1
InChIKey: ASUVGWCKDGUNEA-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 419.43, ALogP 5.28, HBA 4, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): Fc1cc(Cl)cc2ccc(-c3ccccc3)nc12
InChIKey: SZQAOEDMOFJUSS-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 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 257.7, ALogP 4.69, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(O)=C(C#N)c3nc4ccccc4[nH]3)s2)c(C)c1
InChIKey: LYTQAQGSAFPSPH-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 434.55, ALogP 5.36, HBA 8, HBD 3, PSA 110.51, QED 0.21
Compound (SMILES): Cc1nccc2cc3[nH]c4ccccc4c3cc12
InChIKey: NAFCMTKQACGNRU-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  2590 nM (pChEMBL 5.586999893188477)
Descriptors: MW 232.29, ALogP 4.18, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): CC1=NC(C)(C)Cc2cc(C)c(C)cc21.Cl
InChIKey: ODXHWNQEHTUBBP-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 201.31, ALogP 3.45, HBA 1, HBD 0, PSA 12.36, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1
InChIKey: NFPHZQQMOMPARX-NVUYGVFISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.31, ALogP 3.68, HBA 6, HBD 2, PSA 110, QED 0.16
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NCCc1ccc(F)cc1
InChIKey: JFPBGKRBGNJESW-UHFFFAOYSA-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 302.31, ALogP 2.64, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): Cc1cccc(C(C#N)c2nc3ccccc3nc2C(F)(F)F)c1
InChIKey: KBSMMFJXDNUTJH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 > 29908 nM (pChEMBL 4.52400016784668)
Descriptors: MW 327.31, ALogP 4.61, HBA 3, HBD 0, PSA 49.57, QED 0.69
Compound (SMILES): CCc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: QIGIITMHNCUJQN-JLHYYAGUSA-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 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 276.34, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCCCN(C)C(=O)c1ccc(Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)nc1
InChIKey: QCYKWMDBJTXBTH-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 477.56, ALogP 5.42, HBA 6, HBD 2, PSA 84.14, QED 0.43
Compound (SMILES): COc1cccc2sc(NC(=O)c3cccc(C(F)(F)F)c3)nc12
InChIKey: TWRZPPWZRCIMJF-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 352.34, ALogP 4.58, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)N1CCC(Cc2ccccc2)CC1
InChIKey: BKMVNVABKQMQQW-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 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 493.61, ALogP 5.64, HBA 5, HBD 1, PSA 63.69, QED 0.38
Compound (SMILES): O=C(N/N=C\c1c[nH]c2ccccc12)c1cccs1
InChIKey: FMKAYIUNMIHSEK-SXGWCWSVSA-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(Oc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1)c1ccco1
InChIKey: GJSQVQUKCXYAMW-YZSQISJMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.5, ALogP 3.71, HBA 11, HBD 2, PSA 127, QED 0.16
Compound (SMILES): COc1ccc(C)cc1NC(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: RMRZJAFKVAGMMT-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  20276 nM (pChEMBL 4.692999839782715)
Descriptors: MW 397.43, ALogP 2.7, HBA 5, HBD 2, PSA 89.13, QED 0.83
Compound (SMILES): COCCNc1nc(NCc2cnc(C)cn2)c2sccc2n1
InChIKey: SRLVFZVOJORASU-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  13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 330.42, ALogP 2.46, HBA 8, HBD 2, PSA 84.85, QED 0.64
Compound (SMILES): CC1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: QHDVTCHTZBSLBM-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 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 296.28, ALogP 1.6, HBA 6, HBD 0, PSA 102.89, QED 0.47
Compound (SMILES): OC(c1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(Cl)cc2)c[nH]1
InChIKey: QFJXGXINXIAGCS-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  7792 nM (pChEMBL 5.107999801635742)
Descriptors: MW 353.64, ALogP 5.12, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1
InChIKey: BZTYXTRAYOANMC-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 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 459.57, ALogP 4.81, HBA 7, HBD 2, PSA 97.39, QED 0.41
Compound (SMILES): CC(N/C=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIKey: BUFHLSHLYFHOIL-SFQUDFHCSA-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 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 474.55, ALogP 5.64, HBA 5, HBD 1, PSA 57.59, QED 0.58
Compound (SMILES): O=C(NC(c1ccc(-c2ccccc2)cc1)c1cnccn1)C1CCN(CCOc2ccc(Cl)cc2Cl)CC1
InChIKey: LQPTVZHZAJXDIG-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 561.51, ALogP 6.45, HBA 5, HBD 1, PSA 67.35, QED 0.25
Compound (SMILES): CSc1nc2c(=S)n(C)c(=O)n(C)c2[nH]1
InChIKey: KBRBLIPQXNCIFS-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 > 91207 nM (pChEMBL 4.039999961853027)
Descriptors: MW 242.33, ALogP 1.05, HBA 6, HBD 1, PSA 55.61, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3nc(NCCCN(C)C)n(C)c(=O)c3s2)c(C)c1
InChIKey: SZZCLOCZGHZWTA-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 = 29270 nM (pChEMBL 4.53000020980835)
Descriptors: MW 386.52, ALogP 3.34, HBA 7, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): CCOc1ccc(C(CN2CCOCC2)C(C)=O)cc1OC.Cl
InChIKey: VJKJXUQYSWFLMB-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 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 307.39, ALogP 2.1, HBA 5, HBD 0, PSA 48, QED 0.77
Compound (SMILES): Cc1cc(N2CCCC2)nc2ccc(F)cc12.O=C(O)C(F)(F)F
InChIKey: QRLVFEPLIRNXLX-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 inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology_2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 230.29, ALogP 3.28, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): O=C(Cc1cccs1)N1Cc2ccccc2-n2nncc2C1
InChIKey: PXGTYCNUXOTZTO-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 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 310.38, ALogP 2.41, HBA 5, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)NC(=O)C1CC1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: AKVUDUUWSKJJDO-MMQVEWNASA-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  6500 nM (pChEMBL 5.186999797821045)
Descriptors: MW 544.44, ALogP 3.88, HBA 4, HBD 2, PSA 70.13, QED 0.46
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1S(=O)(=O)Oc1ccccc1
InChIKey: UFAZASYMNCMYTC-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  48026 nM (pChEMBL 4.318999767303467)
Descriptors: MW 283.26, ALogP 1.1, HBA 7, HBD 0, PSA 104.33, QED 0.47
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccccc3OC)c2c1
InChIKey: RRMMLRQFVGCFES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 294.35, ALogP 4.3, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(Nc2[nH]nc3ccccc23)cc1
InChIKey: RACMIUAAKPPEPS-UHFFFAOYSA-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 assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 265.36, ALogP 4.6, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)NC(C(=O)O)c2ccccc2)cc1OCC(N)=O
InChIKey: NOAMXORTKCKTEG-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 12865 nM (pChEMBL 4.889999866485596)
Descriptors: MW 412.85, ALogP 1.62, HBA 5, HBD 3, PSA 135.79, QED 0.6
Compound (SMILES): Cc1ccccc1COc1ccc2oc(C)c(C(=O)O)c2c1
InChIKey: SYSGXGXAOCWZNE-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of Pendrin (unknown origin) transfected in rat FRT cells assessed as reduction in Cl-/I- ions exchange by YFP fluorescence quenching assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 296.32, ALogP 4.33, HBA 3, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: IIIMFJGQQQJAKE-NTISSMGPSA-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.49, ALogP 3.23, HBA 4, HBD 2, PSA 70.13, QED 0.68
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIKey: IFYGVFBNDVQNQE-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  5794 nM (pChEMBL 5.236999988555908)
Descriptors: MW 402.21, ALogP 3.5, HBA 6, HBD 1, PSA 102.95, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: OMXMWSYWLRITDI-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 478.6, ALogP 4.06, HBA 6, HBD 1, PSA 82.61, QED 0.47
Compound (SMILES): Oc1ccc(Cc2ccccc2Cl)c(O)c1
InChIKey: YRPQKCQSLNGOEZ-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  54750 nM (pChEMBL 4.26200008392334)
Descriptors: MW 234.68, ALogP 3.34, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): O=C(COC(=O)c1ccco1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: KMQKSEVLYZKNHV-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 = 62080 nM (pChEMBL 4.210000038146973)
Descriptors: MW 394.41, ALogP 1.1, HBA 7, HBD 1, PSA 115.15, QED 0.73
Compound (SMILES): Cc1c(C=O)c2ccccc2n1CC(=O)O
InChIKey: SPDRKMLFDFIREG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR1 in Wistar rat kidney assessed as reduction in NADPH consumption preincubated for 1 min followed by substrate addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 217.22, ALogP 1.85, HBA 3, HBD 1, PSA 59.3, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nccn4c(-c5ccccc5Oc5ccccc5)cnc34)cc2)cc1
InChIKey: YVXJRSSNMRQUQJ-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  10400 nM (pChEMBL 4.982999801635742)
Descriptors: MW 547.64, ALogP 7.04, HBA 7, HBD 2, PSA 97.62, QED 0.21
Compound (SMILES): COc1cc(C(=O)O/N=C2\CCCc3c2ccc(OC)c3[N+](=O)[O-])cc(OC)c1OC
InChIKey: LFIRTRQMMKUPNZ-PXLXIMEGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.41, ALogP 3.53, HBA 9, HBD 0, PSA 118.72, QED 0.37
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(-c2ccc(F)c(F)c2)c2ccoc12
InChIKey: PQYVXUPFWKWGIA-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 397.81, ALogP 5.96, HBA 2, HBD 1, PSA 42.24, QED 0.46
Compound (SMILES): Cc1nn(CC(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1I
InChIKey: RPXZJSKNUHMEPJ-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 440.31, ALogP 3.56, HBA 5, HBD 1, PSA 70.71, QED 0.74
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: DKHUDFXLCIUNBE-ZOWNYOTGSA-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  730 nM (pChEMBL 6.13700008392334)
Descriptors: MW 448.9, ALogP 3.72, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCc3ccc(C(=O)NCc4ccco4)cc3)ccc21
InChIKey: IIQHEDZIRLPDAI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 467.55, ALogP 2.94, HBA 5, HBD 2, PSA 108.72, QED 0.56
Compound (SMILES): O=CNc1cc(-c2ccsc2)cn2c(-c3ccccc3)cnc12
InChIKey: KPKRLANXCMPYPM-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 > 89200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.39, ALogP 4.3, HBA 4, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): COc1cc(-c2cnc3c(NC=O)cc(-c4ccc(N5CCN(C)CC5)cc4)cn23)cc(OC)c1OC
InChIKey: AVWIPAWEGRZCJF-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 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 501.59, ALogP 4.01, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCc1noc(C)c1C(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: HDHAELXUMRQKAC-UHFFFAOYSA-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 > 69555 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 346.34, ALogP 2.46, HBA 7, HBD 1, PSA 99.89, QED 0.83
Compound (SMILES): CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: IRECWLYBCAZIJM-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays (maize) seed after 5 min by Dixon plot analysis
Measurement: IC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 423.87, ALogP 4.34, HBA 5, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccsc1
InChIKey: DDXUKZNBRWSWIY-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.38, ALogP 3.06, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccc4c(c3)OCO4)nc(=O)n1CC2
InChIKey: ZVQNAWNSVJRWOU-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 407.43, ALogP 2.82, HBA 8, HBD 1, PSA 83.84, QED 0.7
Compound (SMILES): COc1cccc(-c2noc(/C=C/c3ccccc3Cl)n2)c1
InChIKey: RSWNCWZHKJKAGT-MDZDMXLPSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.76, ALogP 4.57, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C\c1c[nH]c2ccccc12
InChIKey: LZZFOJKZSLTSDG-YUMHPJSZSA-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 528.66, ALogP 3.86, HBA 7, HBD 2, PSA 129.94, QED 0.25
Compound (SMILES): COc1ccccc1-c1sc2ccccc2c1-c1ccc(O)cc1
InChIKey: FESBWHDIQUMUOU-UHFFFAOYSA-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 = 3778 nM (pChEMBL 5.420000076293945)
Descriptors: MW 332.42, ALogP 5.95, HBA 3, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: DAICHWDGVHZXTL-GVQZZHSISA-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  2560 nM (pChEMBL 5.5920000076293945)
Descriptors: MW 432.57, ALogP 2.72, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIKey: OVVDNOVAKMLMDA-DTQAZKPQSA-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 368.44, ALogP 4.62, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CCOc1ccc(/C(C)=N/N2C(=O)C(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])S/C2=N\c2cccc(C)c2C)cc1
InChIKey: PXELMDFUCMFEMQ-ULSJMWSDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 589.67, ALogP 6, HBA 9, HBD 1, PSA 135.73, QED 0.17
Compound (SMILES): c1cncc(-c2nc(NCCCn3cccc3)c3ccccc3n2)c1
InChIKey: HNYLXKIIQHZCJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 329.41, ALogP 4, HBA 5, HBD 1, PSA 55.63, QED 0.54