lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1n[nH]c2c1CCC2
InChIKey: FCYBBDFUBSEGMX-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 152.15, ALogP 0.6, HBA 2, HBD 2, PSA 65.98, QED 0.62
Compound (SMILES): CN(C(=O)c1ccccc1)C(CCCN=C(N)N)C(=O)NCC1=CC(CC(=O)O)C(=O)N(c2ccccc2)CC1
InChIKey: NCXZETWOZDSFLY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]-107260 binding to purified GPIIb/IIIa of human platelets
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 548.64, ALogP 1.75, HBA 5, HBD 4, PSA 171.42, QED 0.14
Compound (SMILES): CC1(C)CCCN(CCCCCc2ccccc2)C1
InChIKey: ABJIDNJEVJJMJF-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 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 259.44, ALogP 4.52, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): O=C1NCCN(c2cccc(Br)n2)N1
InChIKey: GRQXIWVBEWUYTH-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 257.09, ALogP 0.88, HBA 3, HBD 2, PSA 57.26, QED 0.73
Compound (SMILES): COc1ccc2ccc(N3CCNCC3)cc2c1
InChIKey: FRTFBUOBLXTGSL-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 242.32, ALogP 2.26, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): O=C(c1cccnc1)c1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: OTWNQVDQPHFRRD-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 505.57, ALogP 6.3, HBA 6, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): Cn1ccc(Cc2cnc(SCCCCCCCC(=O)c3ccc(Cl)cc3)nc2O)cc1=O
InChIKey: WFQWFYMRSSXQRP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 486.04, ALogP 5.44, HBA 7, HBD 1, PSA 85.08, QED 0.16
Compound (SMILES): O=C(CCCCCCCCSc1ncc(Cc2cccnc2)c(O)n1)c1ccc(Cl)cc1
InChIKey: RXDCKWHLDMCOGS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 470.04, ALogP 6.53, HBA 6, HBD 1, PSA 75.97, QED 0.13
Compound (SMILES): Cc1ccc(Cc2cnc(SCCCCCCOCc3ccc(Cl)cc3)nc2O)cn1
InChIKey: AOENLWPQWKQWLB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.03, ALogP 6, HBA 6, HBD 1, PSA 68.13, QED 0.2
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCNCC1
InChIKey: FIVCRRVYLAXYFC-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 229.28, ALogP 1.21, HBA 2, HBD 2, PSA 48.13, QED 0.77
Compound (SMILES): CCN(CC)CCOc1ccc(CN2CCCCC2)cc1
InChIKey: CZXWJRBEKBQWJO-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 290.45, ALogP 3.39, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(C)=O)cccn12
InChIKey: UXUSILZWZWKUIH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.95, ALogP 4.8, HBA 4, HBD 1, PSA 66.71, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(NC(C)=O)cccn12
InChIKey: KMCQTEGMZVXDCF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 392.5, ALogP 4.15, HBA 4, HBD 1, PSA 66.71, QED 0.63
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC)cccn12
InChIKey: CYZWFVRYWHORJS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 398.94, ALogP 4.89, HBA 4, HBD 1, PSA 49.64, QED 0.59
Compound (SMILES): COc1ccc(C(=O)C(CC(=O)N2CCCC2C(=O)O)SC(C)=O)cc1F
InChIKey: KSBWXWURYXGMSM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 397.42, ALogP 2.13, HBA 6, HBD 1, PSA 100.98, QED 0.7
Compound (SMILES): CC(=O)S[C@H](C(=O)c1ccc(Br)cc1)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UWIBVAUAEBBHOQ-OOVXXXAESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 442.33, ALogP 2.99, HBA 5, HBD 1, PSA 91.75, QED 0.68
Compound (SMILES): CC(=O)N(C)C(CCCN=C(N)N)C(=O)NCC1=CC(CC(=O)O)C(=O)N(c2ccccc2)CC1
InChIKey: YMJJVQCDYGYSKX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]-107260 binding to purified GPIIb/IIIa of human platelets
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 486.57, ALogP 0.46, HBA 5, HBD 4, PSA 171.42, QED 0.15
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(/C=C\c4ccccc4)cc3CC[C@@H]12
InChIKey: YLMDSHIOZFJIOC-HQPGMAAXSA-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 I enzyme based on the conversion of [3H]-T to [3H]DHT in nuclear membrane preparations from human scalp
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 331.46, ALogP 4.68, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)N(CCC)CCC
InChIKey: NQVJONQLOGCPHQ-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.63, ALogP 6.54, HBA 3, HBD 0, PSA 21.7, QED 0.33
Compound (SMILES): O=C(CCCCCCCSc1ncc(Cc2cnccn2)c(O)n1)c1ccc(Cl)cc1
InChIKey: REAMPDNMOTZYCR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 1, PSA 88.86, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: CFDBXJVPXHKWLQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.9, ALogP 4.85, HBA 3, HBD 0, PSA 37.61, QED 0.6
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccccc2)nc2ccccn12
InChIKey: VWBWMTJEXUYAHI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 307.4, ALogP 3.41, HBA 3, HBD 0, PSA 37.61, QED 0.72
Compound (SMILES): CN1CCN(CCCOc2ccc(CN3CCCCC3)cc2)CC1
InChIKey: BNIODALAVHNQQG-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 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 331.5, ALogP 2.69, HBA 4, HBD 0, PSA 18.95, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=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: OCRFLRIKYQTXJI-WTWMNNMUSA-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 748.88, ALogP -2.2, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): CC(C)C[C@@H](CN(C)[C@@H](CC(C)C)C(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C
InChIKey: SBNNIKQEVVMLRB-POOCDACNSA-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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 748.92, ALogP -1.39, HBA 10, HBD 9, PSA 275.38, QED 0.06
Compound (SMILES): CCCN(C[C@H](CC(C)C)NC(=O)CNC(=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@@H](CC(C)C)C(N)=O
InChIKey: BJJQIDLSWPHFTF-HLYNNXGTSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 776.98, ALogP -0.61, HBA 10, HBD 9, PSA 275.38, QED 0.06
Compound (SMILES): CO/N=C(\C)c1ccc(Sc2cc(C3(C)COC(C)(C)O3)cs2)cc1
InChIKey: SVBACZYGSKXOSG-DEDYPNTBSA-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.53, ALogP 5.27, HBA 6, HBD 0, PSA 40.05, QED 0.53
Compound (SMILES): C/C(=N\O)c1ccc(Sc2cc(C3(C)COC(C)(C)O3)cs2)cc1
InChIKey: PWCCZPBTYQFXGU-XDHOZWIPSA-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)c1ccc(Sc2cc(C3(C)COC(C)(C)O3)cs2)cc1
InChIKey: QXFUZAYIMAGSKV-UHFFFAOYSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.49, ALogP 5.1, HBA 5, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)c(O)c1)/C=C/c1ccc(O)c(O)c1
InChIKey: MQHBAUYEIFLTRU-XVVYLEPSSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to GST-tagged PKCdelta expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.33, ALogP 3.25, HBA 6, HBD 5, PSA 118.22, QED 0.25
Compound (SMILES): CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1cccc(C(F)(F)F)c1
InChIKey: VWOKKPJWKTVRJU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 417.41, ALogP 3, HBA 5, HBD 1, PSA 91.75, QED 0.72
Compound (SMILES): CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(Cl)cc1
InChIKey: MGSQIJKBYOYTMF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 383.85, ALogP 2.64, HBA 5, HBD 1, PSA 91.75, QED 0.76
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1ccco1
InChIKey: CRCFIDNCPBCMHP-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.49, ALogP 5.35, HBA 6, HBD 1, PSA 78.13, QED 0.41
Compound (SMILES): CCOc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1C
InChIKey: RGXATDXOZOLMMY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.86, ALogP 5.23, HBA 6, HBD 1, PSA 76.4, QED 0.61
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1C
InChIKey: LXJWUNONOVIADV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 383.84, ALogP 4.84, HBA 6, HBD 1, PSA 76.4, QED 0.68
Compound (SMILES): CCCN(C[C@H](CC(C)C)NC(=O)CCNC(=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@@H](Cc1ccccc1)C(N)=O
InChIKey: IUHIOVLNWRFEQH-VGNPQVDOSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 825.02, ALogP -0.02, HBA 10, HBD 9, PSA 275.38, QED 0.06
Compound (SMILES): CCN(C[C@H](CC(C)C)NC(=O)CNC(=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@@H](CC(C)C)C(N)=O
InChIKey: GGUJARYCOWWRCL-CEQHRARPSA-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 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 762.95, ALogP -1, HBA 10, HBD 9, PSA 275.38, QED 0.06
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIKey: LHVGZIIAYJDNGW-ANNNQYRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 585.7, ALogP 5.15, HBA 5, HBD 3, PSA 120.96, QED 0.34
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(CC(=O)Nc4ccccc4)cc3CC[C@@H]12
InChIKey: QLAVHWXDRSHEIB-NFBKMPQASA-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 362.47, ALogP 3.69, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(-c4ccco4)cc3CC[C@@H]12
InChIKey: DMAOUXAKKXECIR-IEBWSBKVSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 295.38, ALogP 3.77, HBA 2, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): Cc1ccc(Cc2cnc(SCCc3ccccc3)nc2O)cn1
InChIKey: LLQBQBJTIDLTKK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 337.45, ALogP 3.81, HBA 5, HBD 1, PSA 58.9, QED 0.55
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccccc2)nc2ccccn12
InChIKey: OKBDNJRYPXHSPE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.51, ALogP 4.97, HBA 3, HBD 0, PSA 37.61, QED 0.54
Compound (SMILES): CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc2ccccc2c1
InChIKey: AXTKUUGLRMYPBN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 399.47, ALogP 3.14, HBA 5, HBD 1, PSA 91.75, QED 0.75
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CC1CCCCC1
InChIKey: YBCVPRKLVDEIOJ-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.5, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(C(C)(C)C)cc1
InChIKey: ARPOQGUTFIKRSM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 405.52, ALogP 3.28, HBA 5, HBD 1, PSA 91.75, QED 0.73
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCCN1CCCC(C)(C)C1
InChIKey: BECJZVZTAGLHBZ-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 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 343.56, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Cc1ccc(Sc2cc(C3(C)COC(C)(C)O3)cs2)cc1
InChIKey: BBNZCJBOOROYME-UHFFFAOYSA-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 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 419.61, ALogP 5.31, HBA 5, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CC1(C)CCCN(CCCCCC2CCCc3ccccc32)C1
InChIKey: OAEOGYNATHWNGE-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 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.53, ALogP 5.79, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: ZMGUKFHHNQMKJI-CIOHCNBKSA-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 396.44, ALogP 4.46, HBA 6, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): O=C1NCCN(c2cccc(F)n2)N1
InChIKey: XQEXQJSDUNVPHD-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 196.19, ALogP 0.25, HBA 3, HBD 2, PSA 57.26, QED 0.63
Compound (SMILES): Cc1cccc(N2CC(C)N(O)C(=O)N2)c1
InChIKey: DIDUJYFBKOWCHQ-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 221.26, ALogP 1.52, HBA 3, HBD 2, PSA 55.81, QED 0.71
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1cccnc1
InChIKey: ZGAZRCIVDSNGIC-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 467.52, ALogP 5.15, HBA 6, HBD 1, PSA 77.88, QED 0.41
Compound (SMILES): COc1cccc(-c2c3c(cc4cc(OCc5cccc(C6(O)CCOCC6)c5)ccc24)C(=O)OC3)c1
InChIKey: HYKRYKBJYXBVPQ-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 496.56, ALogP 5.76, HBA 6, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3I)c2cc1OC
InChIKey: DSOWZXLTTGDSAK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 465.68, ALogP 5.13, HBA 5, HBD 1, PSA 67.17, QED 0.54
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)ccc1Cl
InChIKey: IJQBFHLFMDMFEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.81, ALogP 4.53, HBA 6, HBD 1, PSA 76.4, QED 0.71
Compound (SMILES): CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc2c(c1)CCC2
InChIKey: WHCYDTKPNWWNJB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.47, ALogP 2.47, HBA 5, HBD 1, PSA 91.75, QED 0.75
Compound (SMILES): CCCCCCCCCCCc1cc(C(=O)O)[nH]n1
InChIKey: ZMGBIZMJHIHDIS-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 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 266.38, ALogP 4.18, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): O=C(O)c1n[nH]c2c1CCCC2
InChIKey: LWXNHFZBFJMHGU-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 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 166.18, ALogP 0.99, HBA 2, HBD 2, PSA 65.98, QED 0.65
Compound (SMILES): O=C(O)c1cc[nH]n1
InChIKey: KOPFEFZSAMLEHK-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 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 112.09, ALogP 0.11, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CC(=O)SC(C(=O)c1ccc(Cl)cc1)C(C)C(=O)N1CCCC1C(=O)O
InChIKey: DOZOYSPQHWWQPB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 397.88, ALogP 2.88, HBA 5, HBD 1, PSA 91.75, QED 0.74
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1F)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: RLXPBAMQXWWBLN-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1399.6
Compound (SMILES): CC(C)CC(=O)N(C[C@H](CC(C)C)NC(=O)CNC(=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@@H](CC(C)C)C(N)=O
InChIKey: PAGKTZVACGXGNS-LMOUFGHUSA-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 819.01, ALogP -0.44, HBA 10, HBD 9, PSA 292.45, QED 0.06
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCCC(C)(C)C1
InChIKey: CNWMIHRLRATNFI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC1(C)CCCN(CCCC2CCCc3c(O)cccc32)C1
InChIKey: KMIQLQWOYZTXGK-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 301.47, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CC5COC(C4)O5)c3)ccc1c2-c1ccoc1
InChIKey: DVUDHDNWLWMUAH-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.5, ALogP 5.07, HBA 7, HBD 1, PSA 87.36, QED 0.4
Compound (SMILES): O=C(O)CCCCCCCCn1ncc(-c2ccccc2)c1-c1ccccc1
InChIKey: NYSUVLRXICSMFG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: IC50 value was evaluated by measuring the displacement of [3H]iloprost from Prostaglandin I2 receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 376.5, ALogP 6.03, HBA 3, HBD 1, PSA 55.12, QED 0.42
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1ccsc1
InChIKey: YQDBEKVRNRJDHM-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 472.56, ALogP 5.82, HBA 6, HBD 1, PSA 64.99, QED 0.37
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1ccoc1
InChIKey: SMYJOFADEABNJG-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.49, ALogP 5.35, HBA 6, HBD 1, PSA 78.13, QED 0.41
Compound (SMILES): O=C(O)CCCCCCCCn1cc(-c2ccccc2)cn1
InChIKey: GMOKEGDNKBXVDW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: IC50 value was evaluated by measuring the displacement of [3H]iloprost from Prostaglandin I2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 4.37, HBA 3, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cc1
InChIKey: AIHKMGLJGLKLSI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 198.65, ALogP 1.03, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(F)c1)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: HXGQQSMDNZJCIC-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1399.6
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(I)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: JIWGZSXSEVTNID-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1507.51
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(C)cc1Cl
InChIKey: YAQGBNTVJOCPCH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.84, ALogP 4.84, HBA 6, HBD 1, PSA 76.4, QED 0.68
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC)c(OCCCN4CCOCC4)cc23)c(Cl)cc1Cl
InChIKey: SECHRCUAAQXHHR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 517.41, ALogP 5.28, HBA 8, HBD 1, PSA 88.87, QED 0.38
Compound (SMILES): O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)CN(Cc2ccccc2)N1Cc1ccc(O)cc1
InChIKey: SQFKCAMRRRAISM-FIRIVFDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 523.63, ALogP 4.93, HBA 5, HBD 3, PSA 87.48, QED 0.31
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)CN(Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: ZGLNLADIKLQLDI-CZNDPXEESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 551.69, ALogP 4.5, HBA 5, HBD 3, PSA 87.48, QED 0.27
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)CN(Cc2ccoc2)N1Cc1ccc(CO)cc1
InChIKey: FVXGZVWGOFVUIM-FIRIVFDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 541.65, ALogP 4.09, HBA 6, HBD 3, PSA 100.62, QED 0.28
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCC[C@H](C(N)=O)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: CPCISRCHDNVGRE-SHHOUWCKSA-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 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 807.95, ALogP -1.47, HBA 10, HBD 10, PSA 293.04, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ATPLUIZXQQGNRT-BLZAPJNSSA-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 821.98, ALogP -1.08, HBA 10, HBD 10, PSA 293.04, QED 0.1
Compound (SMILES): O=C(O)CCCCCCCn1ncc(-c2ccccc2)c1-c1ccccc1
InChIKey: OLJBDKPTRLUCRA-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: IC50 value was evaluated by measuring the displacement of [3H]iloprost from Prostaglandin I2 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.47, ALogP 5.64, HBA 3, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1ccccc1Cl
InChIKey: RQXRCJHODMMVLZ-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 500.98, ALogP 6.41, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1ccccc1F
InChIKey: NFGQJACFQRQGIE-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 484.52, ALogP 5.89, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(Cl)cc1C
InChIKey: DCIXGXIYPVJPIL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 497, ALogP 4.93, HBA 8, HBD 1, PSA 88.87, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-ZJKHCNMWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- ]DAMGO binding to Opioid receptor mu 1 from rat brain membrane
Measurement: Ki = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: YYWLKPQNTXSHKT-FFIZALLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- ]DAMGO binding to Opioid receptor mu 1 from rat brain membrane
Measurement: Ki = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 856.98, ALogP -0.21, HBA 10, HBD 9, PSA 292.45, QED 0.07
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(CC(N)=O)cc3CC[C@@H]12
InChIKey: CRTQFEMAYRWSLT-RHSMWYFYSA-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 286.38, ALogP 1.54, HBA 2, HBD 1, PSA 63.4, QED 0.9
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: ISIMGBQRFXXNON-FCXRPNKRSA-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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 326.35, ALogP 3.41, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: FYZAGLMEHOJAIB-AVLNBOPFSA-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 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 821.98, ALogP -1.08, HBA 10, HBD 10, PSA 293.04, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: HCGVYWATRUEXKG-GDFXEKLASA-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 919.09, ALogP 0.77, HBA 11, HBD 11, PSA 329.92, QED 0.05
Compound (SMILES): CCC(C)[C@H](NC[C@@H](N)CS)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: PADMSKLBVWORHM-ICSQTIAXSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.56, ALogP 0.21, HBA 6, HBD 5, PSA 127.31, QED 0.37
Compound (SMILES): CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: PMEYJXDZLFOKCP-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 257.34, ALogP 1.95, HBA 2, HBD 1, PSA 39.34, QED 0.89
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YDHHDQMWNQDFHV-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 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 810.97, ALogP 1.98, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UDIMILVJRLMTEO-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 827.43, ALogP 2.49, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): Cc1cccc2cc(C(=O)N3CCN(C)CC3)[nH]c12
InChIKey: KFVDKIABAMKTBK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 257.34, ALogP 1.86, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): CN1CCN(C(=O)c2cc3cccc(N)c3[nH]2)CC1
InChIKey: UYGLDYWRZSKBRC-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 258.32, ALogP 1.14, HBA 3, HBD 2, PSA 65.36, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2cc3cccc(Cl)c3[nH]2)CC1
InChIKey: DJLVUHAOULMUID-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 277.75, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: FTRXEEOTFGUKHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.61, ALogP 5.75, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): CN(C)CCNC(=O)c1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: CHEJPNFCEJXWOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 534.44, ALogP 5.33, HBA 5, HBD 2, PSA 77.57, QED 0.43
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WFICKMGRRDEFMV-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 871.88, ALogP 2.6, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): COc1ccc(-c2c3c(cc4cc(OCc5cccc(C6(O)CCOCC6)c5)ccc24)C(=O)OC3)cc1
InChIKey: SNEDIJUSYIMLHJ-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 5.21999979019165)
Descriptors: MW 496.56, ALogP 5.76, HBA 6, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): CCOc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZDGAGSRLFNOPHX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.28, ALogP 5.57, HBA 6, HBD 1, PSA 76.4, QED 0.56
Compound (SMILES): OC1(c2cccc(COc3ccc4c(-c5ccccc5)cc(-c5nn[nH]n5)cc4c3)c2)CCOCC1
InChIKey: CHFKISCGTBUBLK-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 478.55, ALogP 5.26, HBA 6, HBD 2, PSA 93.15, QED 0.35
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC
InChIKey: DOMGAYADDAXWHW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 390.23, ALogP 4.88, HBA 6, HBD 2, PSA 87.4, QED 0.66
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Br)cc1Cl
InChIKey: SBPZUKWJUJSFQT-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 448.7, ALogP 5.29, HBA 6, HBD 1, PSA 76.4, QED 0.57
Compound (SMILES): Oc1nc(SCCCCCCCCc2cccc(Cl)c2)ncc1Cc1cccnc1
InChIKey: MHCRMMGHHPXIMA-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 442.03, ALogP 6.5, HBA 5, HBD 1, PSA 58.9, QED 0.2
Compound (SMILES): CCCC(N)(CCC)Cc1ccc(OC)c(OCCc2ccccc2)c1.O=C(O)/C=C/C(=O)O
InChIKey: XREKPNPSUWPGDQ-WLHGVMLRSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.52, ALogP 5.16, HBA 3, HBD 1, PSA 44.48, QED 0.61
Compound (SMILES): O=S(=O)(CCCCCCCSc1ncc(Cc2cccnc2)c(O)n1)c1ccc(Cl)cc1
InChIKey: LQTXPSPTUUKWBO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.07, ALogP 5.34, HBA 7, HBD 1, PSA 93.04, QED 0.21
Compound (SMILES): CCc1c(C)[nH]c(=O)c(NC)c1Cc1cc(C)cc(C)c1
InChIKey: XZDQPIYQIWBLNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 284.4, ALogP 3.5, HBA 2, HBD 2, PSA 44.89, QED 0.9
Compound (SMILES): Oc1nc(-c2ccccn2)cc2ccccc12
InChIKey: KUFFGEMBNFPXFG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 27000000 nM (pChEMBL 1.569000005722046)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc(C(=N)Nc2nc(-c3ccccn3)cc3ccccc23)cc1
InChIKey: NQRACHHGCZAJSD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 310000 nM (pChEMBL 3.509000062942505)
Descriptors: MW 354.41, ALogP 4.74, HBA 4, HBD 2, PSA 70.89, QED 0.41
Compound (SMILES): CCOC(=O)CCCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: HCMJIVLOLXDKNF-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 344.41, ALogP 3.34, HBA 5, HBD 1, PSA 81.28, QED 0.38
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CCOCC4)c3)ccc1c2-c1ccc(F)cc1
InChIKey: ODQXHWBQMAEXIT-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.52, ALogP 5.89, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)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: WGKFCFGQJZAJCA-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1397.61