lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC[n+]1ccc(CCc2cc[n+](CCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: UFDFHMVLEDHSSE-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 560.65, ALogP 3.42, HBA 4, HBD 0, PSA 82.52, QED 0.21
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3ccccc3Br)c12
InChIKey: PZRSABDUVIZFBV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.34, ALogP 3.94, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: ITUXIIYRXPLYNH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 308.35, ALogP 1.51, HBA 7, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): CSc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)CCC3
InChIKey: WCNVWOCWRJCMQZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli Thymidylate synthase (TS)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 449.6, ALogP 5.07, HBA 5, HBD 1, PSA 66.06, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C1=N[C@@H](C)CO1
InChIKey: SEJKBXHSYBWZIO-QESAQDPVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 514.62, ALogP 2.46, HBA 7, HBD 2, PSA 126.4, QED 0.49
Compound (SMILES): CCNCC(=O)Nc1cccc2c1CNC2=O
InChIKey: ODMURGLRMIWXFH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 233.27, ALogP 0.48, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): CCN(CC)CC(=O)Nc1cccc2c1CNC2=O
InChIKey: UOBUDWYAILECKU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 261.32, ALogP 1.21, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc3c2CNC3=O)CC1
InChIKey: HAQLGQNATFCJDF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.35, ALogP 0.12, HBA 4, HBD 2, PSA 64.68, QED 0.83
Compound (SMILES): CN1CCN(CCC(=O)Nc2cccc3c2CNC3=O)CC1
InChIKey: JZLGIPNLMDOTKK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.38, ALogP 0.51, HBA 4, HBD 2, PSA 64.68, QED 0.85
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CC(N)=O)CC3)c3ncnc(N)c23)c1
InChIKey: ZWOJEBVNAWIFMO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.45, ALogP 1.81, HBA 7, HBD 2, PSA 112.29, QED 0.7
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: IQMVMHITWPJRIL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.46, ALogP 2.5, HBA 8, HBD 1, PSA 95.5, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCN(CCO)CC1
InChIKey: WJSCDYSIDGEWEB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 353.43, ALogP 2.02, HBA 7, HBD 3, PSA 100.43, QED 0.66
Compound (SMILES): NC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: CHWHVQUNCYDPDK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.43, ALogP 1.51, HBA 7, HBD 3, PSA 123.29, QED 0.64
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1
InChIKey: SINZKBHYTMTLPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 663.88, ALogP 8.73, HBA 8, HBD 3, PSA 112.93, QED 0.16
Compound (SMILES): CCOC(=O)C[C@H]1C[C@@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIKey: QQIZZZZYZWSQLD-IAGOWNOFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.55, ALogP 3.89, HBA 9, HBD 2, PSA 132.8, QED 0.52
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: WWIBJDWXLHOZAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 547.74, ALogP 6.21, HBA 7, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)C(=O)N[C@H](CNN[C@@H](Cc1ccccc1)C(N)=O)CC(=O)O
InChIKey: QJCDRMOXUZQBPT-FEUMTUKOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin type B receptor
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 840.98, ALogP 2.94, HBA 10, HBD 10, PSA 266.1, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)CNN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IPYVJGGFKWJONQ-FEUMTUKOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin type B receptor
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 840.98, ALogP 2.94, HBA 10, HBD 10, PSA 266.1, QED 0.03
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CCCC3)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1
InChIKey: MJEPQKBDKGYZND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 635.85, ALogP 8.17, HBA 7, HBD 3, PSA 112.93, QED 0.22
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CCO)CC3)c3ncnc(N)c23)c1
InChIKey: OVTSFQUFYKJILE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 367.45, ALogP 2.32, HBA 7, HBD 2, PSA 89.43, QED 0.72
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CC(=O)N(C)C)CC3)c3ncnc(N)c23)c1
InChIKey: TUXRFGDOGJUGFD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 408.51, ALogP 2.41, HBA 7, HBD 1, PSA 89.51, QED 0.7
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: ASDSSZCIBGGWJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 606.77, ALogP 6.87, HBA 8, HBD 3, PSA 136.72, QED 0.25
Compound (SMILES): CCOC(=O)C[C@H]1C[C@@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1
InChIKey: SFUOPNLOTSTSRR-ZIAGYGMSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.44, ALogP 2.24, HBA 8, HBD 3, PSA 115.29, QED 0.58
Compound (SMILES): CCOC(=O)C[C@H]1C[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1
InChIKey: NSBNFOWYPJTLFF-HUUCEWRRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.44, ALogP 2.54, HBA 7, HBD 2, PSA 95.06, QED 0.67
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: AWPYNEKNUYDHHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 649.75, ALogP 8.02, HBA 7, HBD 3, PSA 112.93, QED 0.23
Compound (SMILES): CCOC(=O)C[C@H]1C[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIKey: DNCXGWCKTFMSJI-QZTJIDSGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.55, ALogP 4.18, HBA 8, HBD 1, PSA 112.57, QED 0.56
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(C3CCOCC3)c12
InChIKey: XSGLZJBVXCOQRF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.46, ALogP 2.4, HBA 8, HBD 1, PSA 99.28, QED 0.73
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(C3CCCC3)c12
InChIKey: OGVLWYXNJLXFRD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.46, ALogP 3.16, HBA 7, HBD 1, PSA 90.05, QED 0.75
Compound (SMILES): NC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: XSEYUQUDEYQLNQ-WIMVAJRLSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.35, ALogP -0.5, HBA 7, HBD 2, PSA 156.96, QED 0.52
Compound (SMILES): CCC(C)(N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)n1cc(C(C)=O)c2ccccc21)C(C)C
InChIKey: CKQFBCFRBCDEST-FOKKSMFWSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory activity against aspartyl protease pepsin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 585.75, ALogP 2.54, HBA 8, HBD 5, PSA 172.62, QED 0.21
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NNC[C@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OVKOPOLFOLJZBP-AKHLYMRDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin type B receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 855.01, ALogP 3.29, HBA 10, HBD 9, PSA 257.31, QED 0.03
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cc(Cl)ccc3Cl)c12
InChIKey: SETOOABICCJOLZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 453.33, ALogP 4.48, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): O=C(Nc1cccc2c1ncn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: WFOHFXRVZBRLFW-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human Microsomal Triglyceride Transfer Protein (triglyceride transfer assay)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 726.72, ALogP 9.79, HBA 4, HBD 2, PSA 76.02, QED 0.11
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: WGLUGCWPGGPJHO-KGQXAQPSSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 619.63, ALogP 2.07, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: WNDVTFYGTFPZBO-BNUOYOMZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 605.6, ALogP 1.68, HBA 9, HBD 6, PSA 219.35, QED 0.14
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)c(C)cc2n1.O=C(O)C(F)(F)F
InChIKey: ASSQASKTDAFCGZ-NSLUPJTDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 595.61, ALogP 1.99, HBA 9, HBD 6, PSA 219.35, QED 0.16
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)on1
InChIKey: CRIZJSRKPJTIPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic affinity measured as pA2 value on 5-hydroxytryptamine 2B receptor of the rat stomach fundus
Measurement: Kd = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 270.29, ALogP 3.12, HBA 4, HBD 2, PSA 72.09, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3sccc3c2)on1
InChIKey: YBZGYBAAFHXSCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic affinity measured as pA2 value on 5-hydroxytryptamine 2B receptor of the rat stomach fundus
Measurement: Kd = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 273.32, ALogP 3.84, HBA 4, HBD 2, PSA 67.16, QED 0.75
Compound (SMILES): CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIKey: UBWQPNUMOWPKSI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.62, ALogP 3.85, HBA 7, HBD 2, PSA 127.23, QED 0.35
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: FVWROEHHYCJMAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 616.2, ALogP 7.65, HBA 7, HBD 3, PSA 112.93, QED 0.24
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: LHODDMCEAJNCOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 599.75, ALogP 7.14, HBA 7, HBD 3, PSA 112.93, QED 0.25
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1
InChIKey: MBLTWHSSOKWQPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 600.73, ALogP 7.11, HBA 8, HBD 2, PSA 110.13, QED 0.26
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(C3CCCCC3)c12
InChIKey: UGHRKFGZKYCPOJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.49, ALogP 3.55, HBA 7, HBD 1, PSA 90.05, QED 0.73
Compound (SMILES): CCC(CC)c1cc(-c2ccc(N3CCOCC3)nc2)nc2ncnc(N)c12
InChIKey: JGGMRYXLZPIOPO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.48, ALogP 3.41, HBA 7, HBD 1, PSA 90.05, QED 0.73
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)Cn1ccnc1
InChIKey: ICRXSNRCLLYTDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 585.75, ALogP 5.79, HBA 9, HBD 3, PSA 130.75, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5c(cc43)nc(C)n5C)cc2)cc1
InChIKey: SGOORAUJIGKLFK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli Thymidylate synthase (TS)
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.59, ALogP 4.68, HBA 6, HBD 0, PSA 64.43, QED 0.43
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(Cl)cc1Cl
InChIKey: LVOFJMJBDXPNCX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.13, ALogP 4.03, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Cl)c3Cl)c12
InChIKey: YPAWBHMHMIWQAZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.33, ALogP 4.48, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): O=C(OCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: BSQWGVYJYBBQQV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.39, ALogP 3.77, HBA 6, HBD 4, PSA 99.02, QED 0.39
Compound (SMILES): Cc1ccc2c(ncn2CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)c1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: JSERVZZVBREDDK-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human Microsomal Triglyceride Transfer Protein, (triglyceride transfer assay)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 740.75, ALogP 10.1, HBA 4, HBD 2, PSA 76.02, QED 0.11
Compound (SMILES): Cc1nc2c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cccc2n1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIKey: PIGGVVZLWRHKDP-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human Microsomal Triglyceride Transfer Protein, (triglyceride transfer assay)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 740.75, ALogP 10.1, HBA 4, HBD 2, PSA 76.02, QED 0.11
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C3CC3)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1
InChIKey: LIRWTXDSEFSWNB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 607.79, ALogP 7.39, HBA 7, HBD 3, PSA 112.93, QED 0.23
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccs1
InChIKey: RGJBOHBUXQUSJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 616.82, ALogP 7.66, HBA 9, HBD 2, PSA 110.13, QED 0.24
Compound (SMILES): COc1cccc(-c2cn(C3CCNC3)c3ncnc(N)c23)c1
InChIKey: YZMSNPZCAJEYHF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 2, PSA 77.99, QED 0.78
Compound (SMILES): COc1cccc(-c2cn(C3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)c1
InChIKey: MVJIDURGJSOZKO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 409.49, ALogP 3.87, HBA 7, HBD 1, PSA 95.5, QED 0.71
Compound (SMILES): N#C[C@H](N[C@H](CC(=O)NC(Cc1ccccc1)C(N)=O)C(=O)O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: WSOLHUNINFVSHC-ZNBPAQNLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 610.67, ALogP 2.54, HBA 7, HBD 6, PSA 199.43, QED 0.12
Compound (SMILES): N#C[C@@H](N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: ZWYLMMDJESRZSO-XFTNXAEASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 610.67, ALogP 2.54, HBA 7, HBD 6, PSA 199.43, QED 0.12
Compound (SMILES): NC(CNC(=O)NC(CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: SZXMTYLWMWJTJM-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Ability to inhibit yeast glyoxalase I enzyme in 0.05 M phosphate buffer, pH 6.6, 30 degree C
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 477.34, ALogP -0.04, HBA 6, HBD 6, PSA 170.85, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)C1
InChIKey: ZXAJVNQEBDPRSU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.46, ALogP 3.57, HBA 7, HBD 2, PSA 106.5, QED 0.69
Compound (SMILES): CC(C)c1nc2c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cccc2n1CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21
InChIKey: OCKWNBAFSLXMEG-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human Microsomal Triglyceride Transfer Protein, (triglyceride transfer assay)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 768.8, ALogP 10.91, HBA 4, HBD 2, PSA 76.02, QED 0.1
Compound (SMILES): O=C(NOCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: GCBUSZUGMOSKEG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.4, ALogP 3.28, HBA 6, HBD 5, PSA 111.05, QED 0.32
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1
InChIKey: YBZQFVDCIVJGHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 619.81, ALogP 7.77, HBA 8, HBD 1, PSA 113.69, QED 0.24
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LTJOVLPBDIFATN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.46, ALogP 5.3, HBA 6, HBD 4, PSA 99.02, QED 0.19
Compound (SMILES): CCCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCCC(C)C)cc1
InChIKey: NHDGOHXTCGARJL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 689.83, ALogP 5.78, HBA 9, HBD 2, PSA 148.93, QED 0.18
Compound (SMILES): O=C(Oc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: DZGFZWXTFNJNOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 351.36, ALogP 3.63, HBA 6, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCNS(=O)(=O)Nc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)cc1C
InChIKey: YYKAAKAYCWCESZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 560.78, ALogP 6.39, HBA 6, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)N(C)C
InChIKey: OFRBTSUEIBEAOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 576.78, ALogP 6.05, HBA 7, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): O=C(Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O)NOCc1ccccc1
InChIKey: NQSXLQDSUVJXKV-YDZHTSKRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.41, ALogP 3.34, HBA 6, HBD 4, PSA 111.38, QED 0.28
Compound (SMILES): CONC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: BGUHGGDSWQHBEP-LZYBPNLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 302.29, ALogP 1.85, HBA 6, HBD 4, PSA 111.38, QED 0.39
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1
InChIKey: SUHHNRIIYRQSGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 610.79, ALogP 7.6, HBA 8, HBD 2, PSA 110.13, QED 0.24
Compound (SMILES): C=C1C(/C=C/C(=O)OC)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: KJELRFZEVAMJQE-GCFYWEILSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.38, ALogP 0.64, HBA 7, HBD 1, PSA 130.94, QED 0.44
Compound (SMILES): CCOC(=O)CNC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: HMXROVPJWJVJAW-QCCGTXRUSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.44, ALogP -0.31, HBA 9, HBD 2, PSA 169.27, QED 0.31
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc2cc(CO)ccc2c1)CCC3
InChIKey: SLCHNYIKJBZPFO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli Thymidylate synthase (TS)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 358.45, ALogP 3.74, HBA 4, HBD 3, PSA 78.17, QED 0.52
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: ZLVJBSQEZXKUSC-ZENOOKHLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 435.47, ALogP 1.98, HBA 5, HBD 2, PSA 101.73, QED 0.71
Compound (SMILES): N[C@@H](C(=O)N1CCSC1)[C@H]1CC[C@@H](OC(=O)Nc2cccc(F)c2)C1
InChIKey: IWXJNMIPPGJIDW-NILFDRSVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.45, ALogP 2.4, HBA 5, HBD 2, PSA 84.66, QED 0.85
Compound (SMILES): C=CCc1c(OCCCOc2ccc3c(c2CCC)OC(C(=O)O)CC3)ccc(-c2cscn2)c1OC
InChIKey: NKRDPYYEABXMKT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 523.65, ALogP 6.13, HBA 7, HBD 1, PSA 87.11, QED 0.21
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1O2
InChIKey: PFFMWFZKIJIGTL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 313.18, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@@H](OC(=O)Nc2cccc(F)c2)C1
InChIKey: IWXJNMIPPGJIDW-GLQYFDAESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.45, ALogP 2.4, HBA 5, HBD 2, PSA 84.66, QED 0.85
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)NCc1ccc2ccccc2c1
InChIKey: TXAMEGHARXAGDK-UXHICEINSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.47, ALogP 3.11, HBA 3, HBD 3, PSA 75.35, QED 0.76
Compound (SMILES): CCCCCCCCCCNC(=O)[C@@H](O)[C@H](N)CC1CCCCC1
InChIKey: CSKMWFXJMAZBQC-MOPGFXCFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.55, ALogP 3.9, HBA 3, HBD 3, PSA 75.35, QED 0.45
Compound (SMILES): N[C@H](C1CCCCC1)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: CBYVKCWWBQBUGT-KGLIPLIRSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.82, ALogP 1.37, HBA 4, HBD 4, PSA 104.45, QED 0.62
Compound (SMILES): N[C@H](C1CCCCC1)[C@H](O)C(=O)NNc1cccc2ccccc12
InChIKey: CPNCBQATOXCXPS-MSOLQXFVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.43, ALogP 2.55, HBA 4, HBD 4, PSA 87.38, QED 0.64
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CCc1ccccc1
InChIKey: FPGWYGYCCVCBEP-MKDGSZCOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.38, ALogP 0.38, HBA 5, HBD 3, PSA 101.65, QED 0.6
Compound (SMILES): CC(C)(C)CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: UQHPIGQZXWZJOH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.42, ALogP 4.01, HBA 6, HBD 4, PSA 99.02, QED 0.46
Compound (SMILES): CCCC[C@H](N[C@H](C#N)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CNLSXJCDLVTJMM-PJRHAEEISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 = 1714 nM (pChEMBL 5.769999980926514)
Descriptors: MW 723.83, ALogP 3.22, HBA 8, HBD 7, PSA 228.53, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: JOARRVKABNAADS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.37, ALogP 3.37, HBA 6, HBD 4, PSA 99.02, QED 0.51
Compound (SMILES): CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: DAXUVEJLUCSOEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 303.31, ALogP 2.59, HBA 6, HBD 4, PSA 99.02, QED 0.5
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1
InChIKey: BRHKJIAONWJNTE-ILXRZTDVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 328.45, ALogP 1.35, HBA 5, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CCCC[C@@H](N)C(O)C(=O)N[C@@H](C)C(=O)OCC
InChIKey: VVTUEGHHMBHBKM-QIIDTADFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.33, ALogP -0.07, HBA 5, HBD 3, PSA 101.65, QED 0.53
Compound (SMILES): CS(=O)(=O)NCCS(=O)(=O)N[C@H]1CC[C@H]([C@H](N)C(=O)N2CCCC2)C1
InChIKey: VVBQVWPKSMHESE-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 396.54, ALogP -1.43, HBA 6, HBD 3, PSA 138.67, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2CC[C@H]([C@H](N)C(=O)N3CCSC3)C2)cc1
InChIKey: LKYFKLGYIAVFES-MAZHCROVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.48, ALogP 2.27, HBA 6, HBD 2, PSA 93.89, QED 0.82
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3cscn3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: PWBIFHFPTKIDON-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 525.67, ALogP 6.35, HBA 7, HBD 1, PSA 87.11, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: RUMXIFYYJHGJLC-XKQJLSEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.44, ALogP 2.36, HBA 5, HBD 2, PSA 93.89, QED 0.84
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3csc(OC)n3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: PKXKEQQNXAOFDZ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 555.69, ALogP 6.36, HBA 8, HBD 1, PSA 96.34, QED 0.23
Compound (SMILES): CC(NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)c1ccc2ccccc2c1
InChIKey: QZBJDJBZGPHHCG-CGDWMNPFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 354.49, ALogP 3.68, HBA 3, HBD 3, PSA 75.35, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)c1
InChIKey: QAZUHUAWNWCDKV-CVEARBPZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 306.41, ALogP 2.29, HBA 4, HBD 3, PSA 84.58, QED 0.75
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3ccco3)c12
InChIKey: OBXNIAYZGVGZNG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.4, ALogP 2.77, HBA 8, HBD 1, PSA 103.19, QED 0.58
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3ccsc3)c12
InChIKey: KWNPVSGFHCCIBC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.47, ALogP 3.23, HBA 8, HBD 1, PSA 90.05, QED 0.57
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccco3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: XXOUEMWOXQDRLM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 656.76, ALogP 6.37, HBA 9, HBD 2, PSA 149.6, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)NCC)cc3c2=O)cc1
InChIKey: PZOCTZOKEHEJTD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 633.77, ALogP 5.81, HBA 8, HBD 3, PSA 148.49, QED 0.16
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2[C@@H]1CN[C@@H](CO)C1
InChIKey: SKYAUASQUBDEOI-NEPJUHHUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 325.37, ALogP 1.28, HBA 7, HBD 4, PSA 109.22, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1CN[C@@H](CO)C1
InChIKey: CBMZHRLWBJZWAP-OLZOCXBDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 309.37, ALogP 1.58, HBA 6, HBD 3, PSA 88.99, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNC1
InChIKey: JXOIAMLUKJBNFR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.35, ALogP 1.92, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(=O)OC
InChIKey: XVARFVJRRPGWMM-VAUYPLMASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.45, ALogP 1.35, HBA 5, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(C)C
InChIKey: IQNLZINRCYNTDC-RDBSUJKOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 314.43, ALogP 0.96, HBA 5, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)C1CCCCC1
InChIKey: QZNFQGILBWWGJN-WKAHHKJFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.37, ALogP 0.32, HBA 5, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): Nc1c2c(nc3ccccc13)[C@H](O)CC[C@@H]2O
InChIKey: IYHDVHNLLXAHLY-VHSXEESVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 230.27, ALogP 1.68, HBA 4, HBD 3, PSA 79.37, QED 0.64
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CC1CCCCC1
InChIKey: CIULMMPWCGRWGX-LQNXFFKNSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 300.4, ALogP 0.71, HBA 5, HBD 3, PSA 101.65, QED 0.6
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)C(O)[C@H](N)CCSC(C)C
InChIKey: RRPZOLQFFQKZPD-MTULOOOASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.43, ALogP 0.27, HBA 6, HBD 3, PSA 101.65, QED 0.53
Compound (SMILES): COc1ccccc1N=NNc1ccccc1OC
InChIKey: PUHMFUUKPGNMJO-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  90300 nM (pChEMBL 4.044000148773193)
Descriptors: MW 257.29, ALogP 3.81, HBA 4, HBD 1, PSA 55.21, QED 0.65
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3csc(SCc4ccccc4)n3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: PDNAXMNHGWAVAV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 647.86, ALogP 8.64, HBA 8, HBD 1, PSA 87.11, QED 0.1
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)NNc1cccc2ccccc12
InChIKey: GFWQFAPFMCBSHM-WBVHZDCISA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.48, ALogP 2.36, HBA 5, HBD 4, PSA 87.38, QED 0.55