lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CC(C)N(C)C(C)C4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UZWNDXWGPCUGGI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 558.51, ALogP 5.97, HBA 8, HBD 1, PSA 82.88, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(C)cc1C
InChIKey: HMQAQKDHRMARNF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 476.58, ALogP 4.59, HBA 8, HBD 1, PSA 88.87, QED 0.45
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(C)cc1Cl
InChIKey: YZLLDEHDOHFUOU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 497, ALogP 4.93, HBA 8, HBD 1, PSA 88.87, QED 0.42
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: JYRRZNYFIFNIGM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 517.41, ALogP 5.28, HBA 8, HBD 1, PSA 88.87, QED 0.38
Compound (SMILES): COC(C)c1cc(-c2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: NMYQXWLLBGJJTL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.59, ALogP 6.79, HBA 4, HBD 1, PSA 47.92, QED 0.32
Compound (SMILES): NC(C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-])c1ccc(O)cc1.[Na+]
InChIKey: OAKVTVYCSROLQN-UHVCZCIOSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.35, ALogP -0.99, HBA 6, HBD 3, PSA 141.24, QED 0.47
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UNZBXPOQIUSTIB-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1460.51
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GCTTVQKEWBOCKL-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1416.06
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OGKNRWXOEHEYOV-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1399.6
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1ccccc1
InChIKey: SMVWUVFTMCPYDZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 466.53, ALogP 5.75, HBA 5, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): Cn1nnc(-c2cc(-c3ccoc3)c3ccc(OCc4cccc(C5(O)CCOCC5)c4)cc3c2)n1
InChIKey: CKLYTSMWXULDEQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.54, ALogP 4.87, HBA 8, HBD 1, PSA 95.43, QED 0.37
Compound (SMILES): CC(O)c1cc(-c2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: KWPBNAJOXCLJDJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.57, ALogP 6.14, HBA 4, HBD 2, PSA 58.92, QED 0.37
Compound (SMILES): Oc1nc(SCc2ccccc2)ncc1Cc1cccnc1
InChIKey: YINNPXNOAMUKTE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 309.39, ALogP 3.46, HBA 5, HBD 1, PSA 58.9, QED 0.58
Compound (SMILES): Oc1nc(SCc2ccc(F)cc2)ncc1Cc1cncnc1
InChIKey: XSVFPEPHMBYMTI-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 328.37, ALogP 2.99, HBA 6, HBD 1, PSA 71.79, QED 0.57
Compound (SMILES): NC(=O)/C=C1\CN(C(=O)OCc2ccccc2)[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@H]12.[Na+]
InChIKey: MFLMTSLWKHTIFH-GIAWZCLVSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 381.37, ALogP -0.57, HBA 6, HBD 2, PSA 147.31, QED 0.4
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(Br)cc1Cl
InChIKey: RDTFOUQPUVOZQZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 561.86, ALogP 5.38, HBA 8, HBD 1, PSA 88.87, QED 0.35
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIKey: GJTWFSFZLIOXFD-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 482.97, ALogP 4.62, HBA 8, HBD 1, PSA 88.87, QED 0.44
Compound (SMILES): CCN(CC)C(=O)Cc1ccc2c(c1)CC[C@H]1N(C)C(=O)CC[C@]21C
InChIKey: WDCTUQIXUQBBEI-WIYYLYMNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 1 enzyme based on the conversion of [3H]T to [3H]-DHT in nuclear membrane preparations from human scalp
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.48, ALogP 2.92, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): COc1cc(Cc2cnc(SCCCCCCCCc3ccccc3)nc2O)ccn1
InChIKey: KZWAQWJYGICLJS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.61, ALogP 5.85, HBA 6, HBD 1, PSA 68.13, QED 0.21
Compound (SMILES): Oc1nc(SCCCCCCCCCc2ccccc2)ncc1Cc1cccnc1
InChIKey: CPBOVEGGKCTBQR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 421.61, ALogP 6.23, HBA 5, HBD 1, PSA 58.9, QED 0.2
Compound (SMILES): Oc1nc(SCCCCCCCCc2ccccc2)ncc1Cc1cccnc1
InChIKey: ASRVMSPZPXPLNR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 407.58, ALogP 5.84, HBA 5, HBD 1, PSA 58.9, QED 0.23
Compound (SMILES): COCc1cc(-c2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: CWGFIZBIWIQDQV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.57, ALogP 6.23, HBA 4, HBD 1, PSA 47.92, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)CCc1ccccc1
InChIKey: LOEMUCWNSZVSGY-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.31, ALogP 3.31, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CCC(=O)Nc1c(O)ncc(C)c1Sc1cc(C)cc(C)c1
InChIKey: VIIAXSMWSIXEKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (RT)
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 316.43, ALogP 4.21, HBA 4, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: NSUVVSKQZKQXTP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 531.44, ALogP 5.67, HBA 8, HBD 1, PSA 88.87, QED 0.34
Compound (SMILES): Cn1nnnc1-c1cc(-c2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: HRQJRAWSJUAERQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.58, ALogP 5.27, HBA 7, HBD 1, PSA 82.29, QED 0.35
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CC5C=CC(C4)O5)c3)ccc1c2-c1ccccc1
InChIKey: NNOMGYIIDUWRIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.56, ALogP 6.06, HBA 5, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): Oc1nc(SCCCCCCc2ccccc2)ncc1Cc1cccnc1
InChIKey: NCPOFCIMSZNUGR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.53, ALogP 5.06, HBA 5, HBD 1, PSA 58.9, QED 0.3
Compound (SMILES): Cc1ccc(Cc2cnc(SCCCCCCCCCc3ccccc3)nc2O)cn1
InChIKey: LWTCEAPDNXWWJQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 435.64, ALogP 6.54, HBA 5, HBD 1, PSA 58.9, QED 0.19
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CC5COC(C4)O5)c3)ccc1c2-c1ccccc1
InChIKey: ZDDCWWYSBQWYQR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 494.54, ALogP 5.48, HBA 6, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): CCc1c(C)[nH]c(=O)c(NC(C)=O)c1Cc1cc(C)cc(C)c1
InChIKey: ADGBOHVBEMEYDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.41, ALogP 3.41, HBA 2, HBD 2, PSA 61.96, QED 0.91
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: UUUSYIZCPCOMHD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.55, ALogP 5.87, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1ccc(Cl)cc1
InChIKey: XPJCUKPWQMSQFP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 500.98, ALogP 6.41, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): Cn1ccnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: LLOIYJBNMDKIDW-JXLXBRSFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 346.39, ALogP -0.87, HBA 7, HBD 1, PSA 112.81, QED 0.43
Compound (SMILES): Cn1nnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: UIVCGYVJNMLFPH-PACXSXMQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.37, ALogP -2.08, HBA 9, HBD 1, PSA 138.59, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: UDIMUSLIQBNJGQ-HHQFNNIRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 292.31, ALogP 0.01, HBA 5, HBD 1, PSA 104.22, QED 0.54
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: CKPDIGPEVROHOG-DHXVBOOMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.33, ALogP 0.41, HBA 5, HBD 1, PSA 104.22, QED 0.64
Compound (SMILES): Oc1nc(SCCCCCCCc2ccccc2)ncc1Cc1cccnc1
InChIKey: NNBAHXRQIFTLHQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.56, ALogP 5.45, HBA 5, HBD 1, PSA 58.9, QED 0.27
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: IHWCITLWMVRUQP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 545.47, ALogP 6.06, HBA 8, HBD 1, PSA 88.87, QED 0.29
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: LPZXIIKERBMSSI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 503.39, ALogP 4.89, HBA 8, HBD 1, PSA 88.87, QED 0.47
Compound (SMILES): CC1CC(O)(c2cccc(COc3ccc4c(-c5ccccc5)c5c(cc4c3)C(=O)OC5)c2)CC(C)O1
InChIKey: IZCFWNUFTQTWGV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 494.59, ALogP 6.53, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: KEADYQMWJKSLPM-KBXRYBNXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.4, ALogP 4.3, HBA 6, HBD 4, PSA 115.06, QED 0.28
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CC5CCC(C4)O5)c3)ccc1c2-c1ccccc1
InChIKey: CFPJLCFZZXXQLC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 492.57, ALogP 6.29, HBA 5, HBD 1, PSA 64.99, QED 0.33
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cc(C)cc(C)c1
InChIKey: FHQCHOTUQBIXHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration on HIV-1 Reverse transcriptase in the presence of poly(c)-oligo-(dG)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 298.43, ALogP 3.52, HBA 2, HBD 1, PSA 36.1, QED 0.94
Compound (SMILES): CCc1c(C)[nH]c(=O)c(NC=O)c1Cc1cc(C)cc(C)c1
InChIKey: XECRNUYXGTTZHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration on HIV-1 Reverse transcriptase in the presence of poly(c)-oligo-(dG)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.39, ALogP 3.02, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: CTSJGJBJQLBSTN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.55, ALogP 6.29, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): OCc1cc(-c2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: HEXIODFBJYDCNN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.54, ALogP 5.58, HBA 4, HBD 2, PSA 58.92, QED 0.41
Compound (SMILES): CCc1cc(-c2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: HFPITKHYGHMBJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.57, ALogP 6.65, HBA 3, HBD 1, PSA 38.69, QED 0.37
Compound (SMILES): Oc1nc(SCc2ccc(Cl)cc2)ncc1Cc1cccnc1
InChIKey: VUTFODMAZYPDOF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 343.84, ALogP 4.11, HBA 5, HBD 1, PSA 58.9, QED 0.56
Compound (SMILES): CN(C(=O)c1ccccc1S)[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccccc1S
InChIKey: POQNQXDDMZDMDU-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]Mba-(N-Me)Arg-Gly-Asp-Man binding to fibrinogen receptor of human platelets reconstituted in liposomes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 603.73, ALogP 0.47, HBA 8, HBD 8, PSA 209.31, QED 0.07
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCC(O)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZTNMLIDOCZAAEX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 531.44, ALogP 5.4, HBA 8, HBD 2, PSA 99.87, QED 0.35
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCCCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: SWPUVWWNIQGBGY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 515.44, ALogP 6.43, HBA 7, HBD 1, PSA 79.64, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(F)cc1Cl
InChIKey: DSQGBGBHURVQJO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 387.8, ALogP 4.67, HBA 6, HBD 1, PSA 76.4, QED 0.69
Compound (SMILES): CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1
InChIKey: BIEFBSIFAKMKOT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 544.48, ALogP 5.58, HBA 8, HBD 1, PSA 82.88, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCn4ccnc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: KQEWHGHWFIFGMR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 498.37, ALogP 5.84, HBA 8, HBD 1, PSA 94.22, QED 0.29
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCn4ccnn4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZMNWHIBSNZMHFB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 499.36, ALogP 5.23, HBA 9, HBD 1, PSA 107.11, QED 0.31
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCn4nccn4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: MKQYRHZDIHPYMS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 499.36, ALogP 5.23, HBA 9, HBD 1, PSA 107.11, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
InChIKey: VFKHECGAEJNAMV-HETMPLHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 251.25, ALogP -1.56, HBA 8, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NIEYJJXWPSBIJP-JONZOVCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of radioligand [3H][p-Cl-phe]-DPDPE to Opioid receptor delta 1 in rat brain
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 792.98, ALogP 1.84, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CCCN(CCC)C(CC)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: ONKSXNPGHPILCI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 383.58, ALogP 5.76, HBA 3, HBD 0, PSA 21.7, QED 0.44
Compound (SMILES): Oc1nc(SCc2ccccc2)ncc1Cc1ccncc1
InChIKey: FXEWSHDKBCOLSO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 309.39, ALogP 3.46, HBA 5, HBD 1, PSA 58.9, QED 0.58
Compound (SMILES): O=C(OCc1ccccc1)N1C[C@H](F)[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: YQHXUBNIHGWRRB-MRDWIYSCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 344.32, ALogP 0.36, HBA 5, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): CC1(C)OC(=O)c2cc3cc(OCc4cccc(C5(O)CCOCC5)c4)ccc3c(-c3ccccc3)c21
InChIKey: OLDMHDRHKNCVBJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 494.59, ALogP 6.49, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZHRFIVBJJFVCEO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 544.48, ALogP 5.58, HBA 8, HBD 1, PSA 82.88, QED 0.35
Compound (SMILES): CCCCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC
InChIKey: XDMWRCXTGNEYCP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.63, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.32
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIKey: MIGREITXIMIAAD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 261.3, ALogP 1.69, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cccc(C(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: OETARLPOXIOAFP-VOMDNODZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 370.4, ALogP 4.89, HBA 4, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): NC(=O)c1ccc(NC(=O)N2CCC3C2C(=O)N3OS(=O)(=O)[O-])cc1.[Na+]
InChIKey: OAKGOJCUHFEEFK-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of beta-lactamase of Citrobacter freundii 1982 (class C)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.34, ALogP -0.66, HBA 6, HBD 3, PSA 159.34, QED 0.47
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCNCCN4CCOCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: OGPRLOXNJCGODW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 560.48, ALogP 4.86, HBA 9, HBD 2, PSA 100.9, QED 0.3
Compound (SMILES): O=C1OC(O)c2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1ccccc1
InChIKey: QOHCJUVTMMKDQS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 482.53, ALogP 5.25, HBA 6, HBD 2, PSA 85.22, QED 0.38
Compound (SMILES): N#Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: RHMNKKOAWUCDRK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 244.34, ALogP 2.81, HBA 3, HBD 0, PSA 36.26, QED 0.75
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: UACUTZCMVVGDIS-YXOOPPKZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- ]DAMGO binding to mu receptor from rat brain membrane
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 880.01, ALogP -1.23, HBA 11, HBD 11, PSA 330.34, QED 0.13
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOC(O)C4)c3)ccc1c2-c1ccccc1
InChIKey: RTLMHTRDUPKBKK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 482.53, ALogP 5.07, HBA 6, HBD 2, PSA 85.22, QED 0.39
Compound (SMILES): NC(=O)Nc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])cc1.[Na+]
InChIKey: PEMMQHBRKQQYBB-UXQCFNEQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 369.36, ALogP -0.2, HBA 5, HBD 4, PSA 162.14, QED 0.43
Compound (SMILES): NC(=O)c1cccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])c1.[Na+]
InChIKey: GDWJVMGYQXKRGL-UXQCFNEQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.34, ALogP -0.59, HBA 5, HBD 3, PSA 150.11, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: IGFCHPOBDMMSBH-UXQCFNEQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 311.32, ALogP 0.31, HBA 4, HBD 2, PSA 107.02, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OCC(=O)OCc1ccccc1
InChIKey: XNZTXBBYNRZONH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of beta-lactamase of Citrobacter freundii 1982 (class C)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 376.41, ALogP 1.88, HBA 6, HBD 0, PSA 85.38, QED 0.58
Compound (SMILES): CC1OC(=O)c2cc3cc(OCc4cccc(C5(O)CCOCC5)c4)ccc3c(-c3ccccc3)c21
InChIKey: KKLLLNTVAVCEMS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 480.56, ALogP 6.32, HBA 5, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): CCCN(CCC)C(C)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: VZFHLHIMVSHSLU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.55, ALogP 5.37, HBA 3, HBD 0, PSA 21.7, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NCCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: OHIXPWYTOZKZJQ-TXHOTXIUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 734.9, ALogP -1.73, HBA 10, HBD 10, PSA 284.17, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: LKKVBBKSWJHIPS-CJQGIMJOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 734.9, ALogP -1.73, HBA 10, HBD 10, PSA 284.17, QED 0.06
Compound (SMILES): CCCCCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC
InChIKey: UVKDPSCLAHIINX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.66, ALogP 6.98, HBA 3, HBD 1, PSA 30.49, QED 0.28
Compound (SMILES): C/C(=N\OCC#N)c1ccc(Sc2cc([C@@]3(C)COC(C)(C)O3)cs2)cc1
InChIKey: WULDPTYAYLVPBD-YRXLECQKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.54, ALogP 5.16, HBA 7, HBD 0, PSA 63.84, QED 0.38
Compound (SMILES): CC(=O)N(C)c1ccc(Sc2cc([C@]3(C)COC(C)(C)O3)cs2)cc1
InChIKey: GSJZOJAHUUKBBK-IBGZPJMESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 377.53, ALogP 4.88, HBA 5, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(F)cc(F)c3[nH]2)CC1
InChIKey: RRZGZMUPDJEOKD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]- histamine from the recombinant human histamine H4 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 279.29, ALogP 1.83, HBA 2, HBD 1, PSA 39.34, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C4=NC(C)ON4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: IZWVNIOBAHBJRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1A receptor in HeLa cells
Measurement: Ki = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 499.62, ALogP 4.3, HBA 7, HBD 2, PSA 78.43, QED 0.53
Compound (SMILES): O=C(CNc1ccc(O)cc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: BHESLIOPLYORHD-IYJPBCIQSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.35, ALogP -0.58, HBA 6, HBD 3, PSA 127.25, QED 0.38
Compound (SMILES): OC1(c2cccc(COc3ccc4c(-c5ccoc5)cc(-c5nc6ccccc6s5)cc4c3)c2)CCOCC1
InChIKey: RBDJKKNFVTYRFK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 533.65, ALogP 7.95, HBA 6, HBD 1, PSA 64.72, QED 0.24
Compound (SMILES): Cn1nnc(-c2cc(-c3ccccc3)c3ccc(OCc4cccc(C5(O)CCOCC5)c4)cc3c2)n1
InChIKey: KPTDWDBVGMZQMP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.58, ALogP 5.27, HBA 7, HBD 1, PSA 82.29, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCCC(C)(C)C1)CCC2
InChIKey: PQRHYMCKWQMTIO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCCC(N)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: RPGHZIYTMMZENP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.47, ALogP 4.38, HBA 3, HBD 1, PSA 44.48, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: XRURHRUDSRBRSG-LVQVYYBASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]Mba-(N-Me)Arg-Gly-Asp-Man binding to GPIIb/IIIa from human platelets reconstituted in liposomes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 579.62, ALogP -4.08, HBA 8, HBD 8, PSA 256.22, QED 0.09
Compound (SMILES): COc1cccc(N2CC(C)NC(=O)N2)n1
InChIKey: NKNBJFAZVZMEBJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 222.25, ALogP 0.51, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2)[nH]n1
InChIKey: XJZLQBGNAQXXGE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in rat spleen membrane.
Measurement: Ki = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 222.63, ALogP 2.43, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): O=C(O)c1[nH]nc2c1COC2
InChIKey: VBEOEILKNBIXDR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 154.12, ALogP 0.14, HBA 3, HBD 2, PSA 75.21, QED 0.6
Compound (SMILES): CC1(C)CCCN(CCCC2=CCc3ccccc32)C1
InChIKey: KAFCLZVKMJZLJA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 269.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: BPSIZCFBTKYDFH-FVBBHNFOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykinin receptor 2
Measurement: IC50 = 5662 nM (pChEMBL 5.25)
Descriptors: MW 734.9, ALogP -1.73, HBA 10, HBD 10, PSA 284.17, QED 0.06
Compound (SMILES): C/C(=N\O)c1ccc(Sc2cc([C@@]3(C)COC(C)(C)O3)cs2)cc1
InChIKey: PWCCZPBTYQFXGU-LSCADSNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.5, ALogP 5.1, HBA 6, HBD 1, PSA 51.05, QED 0.47
Compound (SMILES): CC(=O)N(C)c1ccc(Sc2cc([C@@]3(C)COC(C)(C)O3)cs2)cc1
InChIKey: GSJZOJAHUUKBBK-LJQANCHMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.53, ALogP 4.88, HBA 5, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): O=C(O)CSC#Cc1ccccc1
InChIKey: MPELPNOMQMRXFF-UHFFFAOYSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Kinetic constant for inhibition of peptidylglycine alpha hydroxylating monooxygenase (PHM) was determined
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 192.24, ALogP 1.81, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1ccc(Cc2cnc(SCCCCCCCc3ccccc3)nc2O)cn1
InChIKey: GDKWBUQKQLIFGL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.58, ALogP 5.76, HBA 5, HBD 1, PSA 58.9, QED 0.25
Compound (SMILES): O=C(NC1CCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: PSZBLGOZCKEZNR-RJUBDTSPSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 318.36, ALogP -1.46, HBA 5, HBD 3, PSA 119.05, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIKey: RWWGWMFVMWQBQG-WLYNEOFISA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.34, ALogP 0.4, HBA 5, HBD 1, PSA 104.22, QED 0.56
Compound (SMILES): CN(C)CCOc1ccc(CN2CCCCC2)cc1
InChIKey: ZXZGSTIBDLJCKH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 262.4, ALogP 2.61, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: YHFMZBHLJMFAID-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from wild type human histamine H4 receptor transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 243.31, ALogP 1.56, HBA 2, HBD 1, PSA 39.34, QED 0.83
Compound (SMILES): COc1cccc2c1CCC2CCCCN1CCCC(C)(C)C1
InChIKey: OJJTYDWXOHOVLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CCC2CCCN1CCCC(C)(C)C1
InChIKey: ICCQZPVAIITDSY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 301.47, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC1(C)CCCN(CCCC2CCc3ccccc32)C1
InChIKey: ZFJWMMOBMJCSGW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 271.45, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C1NCCN(c2cnc3ccccc3c2)N1
InChIKey: IRFMNRWBQSFMPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 1.27, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): O=C1NCCN(c2ccnc3cc(Cl)ccc23)N1
InChIKey: UYVYOIGOAFARMO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 262.7, ALogP 1.92, HBA 3, HBD 2, PSA 57.26, QED 0.83
Compound (SMILES): CC1CN(c2cccc(Br)n2)NC(=O)N1
InChIKey: DZINOKVJNTWLOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 271.12, ALogP 1.27, HBA 3, HBD 2, PSA 57.26, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIKey: BGTWUOQARPOYER-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in rat spleen membrane.
Measurement: Ki = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 202.21, ALogP 2.08, HBA 2, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: WYTQCLKZYRFUIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.63, ALogP 2.43, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): CCN(CC)CCCOc1ccc(CN2CCCCC2)cc1
InChIKey: WZVNVTUWWLRNHR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 304.48, ALogP 3.78, HBA 3, HBD 0, PSA 15.71, QED 0.65