lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: WIHSJLOSNYAKOB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 317.31, ALogP 1.98, HBA 8, HBD 1, PSA 119.44, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3[N+](=O)[O-])c2n1
InChIKey: RPESVFFSTNXZGQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.3, ALogP 2.02, HBA 9, HBD 1, PSA 138.79, QED 0.44
Compound (SMILES): Nc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: YHYOCBNJVOUOHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 307.32, ALogP 1.69, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: PLFGEAYNLHZLDP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 307.32, ALogP 1.69, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): NCc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: OCXRYSQGQKZANZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 4909 nM (pChEMBL 5.309999942779541)
Descriptors: MW 321.34, ALogP 1.57, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c(F)c1
InChIKey: YSVWVOXTRYQTHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 325.31, ALogP 1.83, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc(N)c(F)c3)c2n1
InChIKey: HQQSMDYDRILQNC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.31, ALogP 1.83, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
InChIKey: HQSBCDPYXDGTCL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human recombinant adenosine A2B receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 321.34, ALogP 2, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: SNTCRRMCALVGNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 346.43, ALogP 3.58, HBA 3, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIKey: IVGKSFUEBSXSAE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in HEK293 cells by [3H]anandamide carbon filtration assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.67, ALogP 5.37, HBA 6, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(F)cc1)n1ccnc1)OCO2
InChIKey: WOTHQAYNAPHLDM-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 312.3, ALogP 3.09, HBA 5, HBD 1, PSA 56.51, QED 0.81
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(CN)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: VAZFEYPFKDVWTR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 550.73, ALogP 3.3, HBA 6, HBD 3, PSA 127.75, QED 0.34
Compound (SMILES): O=C(NCCO)c1cc(-c2cc(F)c(F)cc2F)n[nH]1
InChIKey: VWSXBQMMZOALNE-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.22, ALogP 1.22, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): O=C(NCCO)c1cc(-c2ccc(F)cc2F)n[nH]1
InChIKey: BDBCAAMLGLZIMS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 1.08, HBA 3, HBD 3, PSA 78.01, QED 0.78
Compound (SMILES): CNCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIKey: XFBCITOTFIMYEP-BTQNPOSSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 7.21 nM (pChEMBL 8.140000343322754)
Descriptors: MW 333.26, ALogP 5.22, HBA 1, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): CCCCCCc1ccc(O)cc1O
InChIKey: WFJIVOKAWHGMBH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 194.27, ALogP 3.22, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4F)no3)ccc21
InChIKey: BVIHFTLHUNNBFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): CCNC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: IYINYGZMZPUBOK-TZIWHRDSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CNCC[C@@H](c1cccs1)c1cccc2ccccc12.Cl
InChIKey: ZAQWLTCPVRBBIN-UNTBIKODSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 281.42, ALogP 4.64, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CNCC[C@H](c1cccs1)c1cccc2ccccc12.Cl
InChIKey: ZAQWLTCPVRBBIN-LMOVPXPDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 281.42, ALogP 4.64, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CNCCC[C@@H](c1cccs1)c1cccc2ccccc12.Cl
InChIKey: RWMJVKUVPIHLMV-GMUIIQOCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 295.45, ALogP 5.03, HBA 2, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CNCCC[C@H](c1cccs1)c1cccc2ccccc12.Cl
InChIKey: RWMJVKUVPIHLMV-FERBBOLQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 295.45, ALogP 5.03, HBA 2, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CNCC[C@@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIKey: MASIZGXZLCEQNH-PFEQFJNWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 270.4, ALogP 3.97, HBA 2, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: LNCMFMCGLMCQRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.43, ALogP 4.44, HBA 4, HBD 1, PSA 76.13, QED 0.67
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: CDMGPDPGOOJHDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 456.87, ALogP 5.1, HBA 4, HBD 1, PSA 76.13, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)O)cc1
InChIKey: PCXIOEHMINECRC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.31, ALogP 2.57, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CC(=O)O
InChIKey: HSGWFJNNFBQUEX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.28, ALogP 2.4, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): Cc1ccc(OCc2ccoc2C(=O)O)cc1C
InChIKey: JWVMSZBUUVSMRB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.26, ALogP 3.17, HBA 3, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): O=C(O)c1oc2ccccc2c1CSc1ccccn1
InChIKey: JDVVQJAUTRWEIF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.32, ALogP 3.82, HBA 4, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): Cc1oc(CSCC2CCCO2)cc1C(=O)O
InChIKey: GBNFJRLLOAGPHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.32, ALogP 2.7, HBA 4, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): CN(C)C(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-TZIWHRDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): CCNC(=O)O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: IYINYGZMZPUBOK-FPOVZHCZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by DELFIA assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CNCC[C@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIKey: MASIZGXZLCEQNH-UQKRIMTDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 270.4, ALogP 3.97, HBA 2, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CNCCC[C@@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIKey: CQHBBZGQUQARNW-XFULWGLBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 284.43, ALogP 4.36, HBA 2, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): CNCCC[C@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIKey: CQHBBZGQUQARNW-RSAXXLAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 284.43, ALogP 4.36, HBA 2, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): CNCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: WFCLGQYTWDIDRQ-LMOVPXPDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 344.29, ALogP 5.89, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CNCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: WFCLGQYTWDIDRQ-UNTBIKODSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 344.29, ALogP 5.89, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CNCCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: HTZDWZHFNVWRIK-FERBBOLQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.31, ALogP 6.28, HBA 1, HBD 1, PSA 12.03, QED 0.51
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1
InChIKey: FQQBEIJONNHOOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 372.42, ALogP 3.56, HBA 4, HBD 1, PSA 76.13, QED 0.71
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNRVLDJGPHVQDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.88, ALogP 4.08, HBA 4, HBD 1, PSA 76.13, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HHVWXARVLQJQML-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.83, ALogP 4.55, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CSRCTMMPOWLLFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.83, ALogP 4.55, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ASGIXSFRPRVPNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 440.27, ALogP 5.2, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): CN(C)C(=O)O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-FPOVZHCZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): O=C(O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-GMAHTHKFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by DELFIA assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 608.09, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): O=C(O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-GGAORHGYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by DELFIA assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 608.09, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): CCNC(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: IYINYGZMZPUBOK-CTNGQTDRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by DELFIA assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CN(C)C(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-CTNGQTDRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by DELFIA assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): CNCCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: HTZDWZHFNVWRIK-GMUIIQOCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.31, ALogP 6.28, HBA 1, HBD 1, PSA 12.03, QED 0.51
Compound (SMILES): CNCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIKey: XFBCITOTFIMYEP-ZOWNYOTGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 333.26, ALogP 5.22, HBA 1, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): CNCCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIKey: FTYURXOVOPEKDO-UQKRIMTDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 347.29, ALogP 5.61, HBA 1, HBD 2, PSA 27.82, QED 0.56
Compound (SMILES): CNCCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIKey: FTYURXOVOPEKDO-PFEQFJNWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 347.29, ALogP 5.61, HBA 1, HBD 2, PSA 27.82, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1
InChIKey: NWYDMOZVLPTBJI-FNORWQNLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.38, ALogP 1.67, HBA 5, HBD 2, PSA 105.59, QED 0.74
Compound (SMILES): O=C(O)CCCNc1n[nH]c(=O)[nH]c1=O
InChIKey: IEFQSCKFGFPONZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 214.18, ALogP -1.27, HBA 5, HBD 4, PSA 127.94, QED 0.45
Compound (SMILES): CCNC(=O)O[C@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: IYINYGZMZPUBOK-PZJWPPBQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by DELFIA assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CN(C)C(=O)O[C@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-PZJWPPBQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by DELFIA assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): O=C(O[C@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-JTHBVZDNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by DELFIA assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 608.09, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: PRUWCTHROOMUJJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of low pH-induced calcium influx
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.28, ALogP 6.9, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)c(-c2ccco2)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GBYDAJHWAIPJES-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.33, ALogP 5.44, HBA 4, HBD 1, PSA 76.38, QED 0.58
Compound (SMILES): Cc1ccc(-c2cncc(NC(=O)C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)c2)s1
InChIKey: SELHIMASMNUSIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.97, ALogP 4.96, HBA 5, HBD 1, PSA 76.13, QED 0.62
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YTVVUEHBECILFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 397.93, ALogP 3.56, HBA 5, HBD 1, PSA 81.06, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CCCO2)c1
InChIKey: ASTDCICFPQKUIL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.44, ALogP 1.84, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)no1
InChIKey: JTXKHBABVHIRCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.89, ALogP 3.82, HBA 5, HBD 1, PSA 89.27, QED 0.86
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCC3)c2C)CC1C
InChIKey: SOUPFDNQACDAQX-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 screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67537 nM (pChEMBL 4.170000076293945)
Descriptors: MW 347.41, ALogP 2.98, HBA 5, HBD 1, PSA 85.46, QED 0.67
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OCC3CCCO3)c2C)CC1C
InChIKey: ONXLEUZXCQNZNJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.38, ALogP 1.82, HBA 6, HBD 1, PSA 94.69, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NC1CCS(=O)(=O)C1
InChIKey: WVNSXHZTOZDVNN-HWKANZROSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.42, ALogP 0.26, HBA 6, HBD 2, PSA 126.84, QED 0.68
Compound (SMILES): CCOC(=O)C(=Cc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC
InChIKey: LXEGLNQYFVTKMV-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  15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.45, ALogP 1.93, HBA 6, HBD 1, PSA 105.77, QED 0.33
Compound (SMILES): C(=C/CSc1nnnn1-c1ccccc1)\CSc1nnnn1-c1ccccc1
InChIKey: ZYQCUPRYWDJYSQ-BQYQJAHWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.52, ALogP 3.08, HBA 10, HBD 0, PSA 87.2, QED 0.32
Compound (SMILES): CCc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1
InChIKey: HVSLRSOFVFGUPA-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.93, ALogP 3.04, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(CCCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: WAFSHTVICTUASP-VWLOTQADSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 528.72, ALogP 1.73, HBA 6, HBD 5, PSA 168.39, QED 0.15
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCI
InChIKey: WVKIJZMEKURTIW-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH assessed as [3H]AEA hydrolysis preincubated 15 mins before [3H]AEA substrate addition
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 433.42, ALogP 6.35, HBA 1, HBD 1, PSA 29.1, QED 0.13
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCI
InChIKey: KOHVJRAXSGONGW-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH assessed as [3H]AEA hydrolysis preincubated 15 mins before [3H]AEA substrate addition
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.44, ALogP 6.68, HBA 1, HBD 1, PSA 29.1, QED 0.12
Compound (SMILES): Cc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: BTDIKAPSRZPGSC-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 283.37, ALogP 3.1, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): FCCc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: MCNALKIPDZCJNZ-OALUTQOASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells
Measurement: Ki = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 315.39, ALogP 3.31, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): FCCCc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: ROTDEDNYANYXDF-PMACEKPBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells
Measurement: Ki = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 329.42, ALogP 3.7, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): COc1cc(S(=O)(=O)NC2CCCCC2C)ccc1-n1cnnn1
InChIKey: UQRHUCJKUSNBND-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.43, ALogP 1.53, HBA 7, HBD 1, PSA 99, QED 0.88
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NCCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: DXEGNZVFQLRMQP-DEOSSOPVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 529.71, ALogP 1.21, HBA 7, HBD 6, PSA 180.42, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)C3CNC3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: NDNZSZVYHIQKKQ-DEOSSOPVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 555.71, ALogP 0.61, HBA 7, HBD 6, PSA 183.5, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCO)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: NFFDOZRPFRQRCW-QHCPKHFHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 544.68, ALogP 0.77, HBA 7, HBD 6, PSA 191.7, QED 0.17
Compound (SMILES): [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
InChIKey: ODLGMSQBFONGNG-XZMZPDFPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 284.23, ALogP -1.93, HBA 9, HBD 4, PSA 179.59, QED 0.28
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: AUTAZSRNKRMUDE-HAVJAKGFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: NXELZZLOHMGXQA-AEHHTFQMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 641.82, ALogP 5.57, HBA 4, HBD 4, PSA 120.32, QED 0.13
Compound (SMILES): CC(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)NCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: UORANSRNDKKBHI-BUDDBBPTSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.59, ALogP 2.37, HBA 4, HBD 4, PSA 120.32, QED 0.36
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: DINKFNGXYXCXET-CFPLTKAMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 565.72, ALogP 3.98, HBA 4, HBD 4, PSA 120.32, QED 0.19
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: DGURFCUMIPDLKP-KIIRSEDSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 537.66, ALogP 3.67, HBA 4, HBD 4, PSA 120.32, QED 0.23
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: ZOVGXRHGFWDKQE-KIIRSEDSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 572.11, ALogP 4.32, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: MWTMCVFKRUPDMO-WUVDXXIJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 613.76, ALogP 5.33, HBA 4, HBD 4, PSA 120.32, QED 0.15
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: RHNGNMWBGQDHCL-WUVDXXIJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 627.79, ALogP 5.18, HBA 4, HBD 4, PSA 120.32, QED 0.14
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: NOTDOBQQTIMATG-BRMBYNPVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 676.82, ALogP 3.92, HBA 6, HBD 5, PSA 161.35, QED 0.14
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C2CCN(C(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: UAAHGKIBNJJSAH-JVTBPUHLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 648.81, ALogP 3.9, HBA 5, HBD 4, PSA 140.63, QED 0.18
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: ZUFOINAHHJZEII-YJSKTQEYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 685.85, ALogP 2.95, HBA 6, HBD 4, PSA 160.94, QED 0.18
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)N[C@@H]3Cc4c([nH]c5ccccc45)CN([C@@H](CCCCN)C(=O)NCc4ccccc4)C3=O)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: AOROARHDUIGAQH-ZATLWKIUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 725.92, ALogP 3.76, HBA 6, HBD 4, PSA 160.94, QED 0.18
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCC3(CCc4ccccc43)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: WNZLKXMIIUCTMO-WUVDXXIJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 646.84, ALogP 4.92, HBA 4, HBD 4, PSA 123.56, QED 0.19
Compound (SMILES): NCCCC[C@@H](C(=O)NCCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: WZURUWGFQNMFMZ-CFPLTKAMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 565.72, ALogP 3.64, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FZVLPKXTAMQJHX-BBLJAVFZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 565.72, ALogP 4.16, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FZVLPKXTAMQJHX-BMEVIYHTSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 565.72, ALogP 4.16, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1cccc2ccccc12)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: FKDSJYRAQVLZBV-JVTBPUHLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 601.75, ALogP 4.75, HBA 4, HBD 4, PSA 120.32, QED 0.16
Compound (SMILES): COC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: VZIFZIHJHGBPNX-UTSIGBCTSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.58, ALogP 2.45, HBA 5, HBD 3, PSA 117.52, QED 0.32
Compound (SMILES): NCCCC[C@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: AUTAZSRNKRMUDE-XDSAXFAGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): CC(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)NCCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: UGHKKZYHWPSEOO-OTTABGKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst3 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 489.62, ALogP 2.41, HBA 4, HBD 4, PSA 120.32, QED 0.33
Compound (SMILES): Cc1csc(-c2nc(N)nc3c2nnn3Cc2ccccc2F)n1
InChIKey: UQZBEXRWKGGPGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 341.38, ALogP 2.42, HBA 8, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): Cc1cnc(-c2nc(N)nc3c2nnn3Cc2ccccc2F)s1
InChIKey: QAYSCRQTQREBQP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 341.38, ALogP 2.42, HBA 8, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): Nc1nc(-c2ncco2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: YKXAXNRPKPCUCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Nc1nc(-c2cccs2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VFOPMEYYKVBQQE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 326.36, ALogP 2.72, HBA 7, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): Nc1nc(-c2cnn[nH]2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: WCWZDKZUOSZJPV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 2965 nM (pChEMBL 5.53000020980835)
Descriptors: MW 311.28, ALogP 0.78, HBA 8, HBD 2, PSA 124.08, QED 0.57
Compound (SMILES): Nc1nc(-c2cncs2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VVFOTYRTTIHHKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.35, ALogP 2.11, HBA 8, HBD 1, PSA 95.4, QED 0.62
Compound (SMILES): CCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CPCMZDILGQJEOE-QHCPKHFHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 528.68, ALogP 1.8, HBA 6, HBD 5, PSA 171.47, QED 0.22
Compound (SMILES): CCOC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: LUPXQCQGUVPHLX-QHCPKHFHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 544.68, ALogP 2.02, HBA 7, HBD 5, PSA 180.7, QED 0.21