lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC
InChIKey: MKZMMRWGCPXHIJ-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.6, ALogP 6.2, HBA 3, HBD 1, PSA 30.49, QED 0.36
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3ncc[nH]3)C2)C(=O)O)c(C)c1
InChIKey: XSWBDJJHLSCEQS-NNBQYGFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 520.61, ALogP 1.61, HBA 8, HBD 5, PSA 174.87, QED 0.25
Compound (SMILES): Oc1nc(SCCCCCCCCc2ccc(Cl)cc2)ncc1Cc1cccnc1
InChIKey: KTQONDHTICOQGE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.03, ALogP 6.5, HBA 5, HBD 1, PSA 58.9, QED 0.2
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(N)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: HXNIGUCIVGXOLE-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 1396.62
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)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)[C@@H](C)O)cc1
InChIKey: BZFFECVAGXDJDZ-YILJZHMHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of forskolin stimulated cAMP accumulation in CHO cells stably expressing the human OP4 receptor
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1395.64
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)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)[C@@H](C)O)cc1
InChIKey: OKPRQZQDCAIBAO-CXKFIQIKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1411.64
Compound (SMILES): Cn1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)nc2O)cc1=O
InChIKey: ASUOIUZBYGTPJL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.61, ALogP 5.15, HBA 6, HBD 1, PSA 68.01, QED 0.24
Compound (SMILES): CN1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1
InChIKey: XHDYYUNTHULNFJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.2, ALogP 2.86, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): [O-][S+](CCCCCCCSc1ncc(Cc2cccnc2)c(O)n1)c1ccc(Cl)cc1
InChIKey: BTKGBQMHXMXNLB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 476.07, ALogP 5.67, HBA 6, HBD 1, PSA 81.96, QED 0.16
Compound (SMILES): CC(C(=O)c1ccccc1)c1nc(-c2ccccn2)cc2ccccc12
InChIKey: QOURHYLLJOLGLV-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 = 370000 nM (pChEMBL 3.431999921798706)
Descriptors: MW 338.41, ALogP 5.28, HBA 3, HBD 0, PSA 42.85, QED 0.48
Compound (SMILES): COC1CC(O)(c2cccc(COc3ccc4c(-c5ccccc5)c5c(cc4c3)C(=O)OC5)c2)CCO1
InChIKey: YTDPMILBUZIMNP-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.56, ALogP 5.73, HBA 6, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): COc1ccc(CCCCCCCCSc2ncc(Cc3ccc(C)nc3)c(O)n2)cc1
InChIKey: NNIZSYKZLAFSCE-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 451.64, ALogP 6.16, HBA 6, HBD 1, PSA 68.13, QED 0.19
Compound (SMILES): COc1ccc(Cc2cccc3c2CC(C(=O)O)N(C(=O)N(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: GMIRUEZGTURLHL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.58, ALogP 6.06, HBA 3, HBD 1, PSA 70.08, QED 0.36
Compound (SMILES): N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIKey: AATUFSKEEYLIOJ-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 = 2300000 nM (pChEMBL 2.638000011444092)
Descriptors: MW 393.28, ALogP 6.04, HBA 3, HBD 2, PSA 61.66, QED 0.33
Compound (SMILES): CCCCn1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)nc2O)cc1=O
InChIKey: YTYAAWYKHMDVFG-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 479.69, ALogP 6.41, HBA 6, HBD 1, PSA 68.01, QED 0.15
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)cc(Cl)c3[nH]2)CC1
InChIKey: KPSNDDMXZUDTOT-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 312.2, ALogP 2.86, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2cc3cccc(Br)c3[nH]2)CC1
InChIKey: JHFKQCKHXVCFDJ-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 322.21, ALogP 2.32, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2cc3ccc(Br)cc3[nH]2)CC1
InChIKey: YLJOIPRHXDRNJT-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 322.21, ALogP 2.32, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: PUPSFQBPHILNGY-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1810.05
Compound (SMILES): CCCCc1cc(C(=O)OC)cc2cc(OCc3cccc(C4(O)CCOCC4)c3)ccc12
InChIKey: MQVUVMUVJXHGFF-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.56, ALogP 5.55, HBA 5, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): Oc1nc(SCCCCCCCSc2ccc(Cl)cc2)ncc1Cc1cccnc1
InChIKey: KMPGQDSROONSKQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 460.07, ALogP 6.66, HBA 6, HBD 1, PSA 58.9, QED 0.19
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5cccc6c5OCCO6)CC4)cc23)CC1
InChIKey: ZKDTULNFGWCQJA-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.62, ALogP 3.09, HBA 7, HBD 0, PSA 57.72, QED 0.53
Compound (SMILES): Oc1nc(SCCCCCCCOc2ccc(Cl)cc2)ncc1Cc1cccnc1
InChIKey: HVMBRIOUWAQQTP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 444, ALogP 5.94, HBA 6, HBD 1, PSA 68.13, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RFCFCORUZFRLOM-WCVJEAGWSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 579.62, ALogP -4.08, HBA 8, HBD 8, PSA 256.22, QED 0.09
Compound (SMILES): COc1cccc(CN2C(=O)N(Cc3cccc(OC)c3)N(Cc3ccccc3)C[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: POTVKRBLAIMCGT-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 5.53, HBA 5, HBD 1, PSA 65.48, QED 0.28
Compound (SMILES): COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(Cc3ccccc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O
InChIKey: PMBZSBGCSQGJAQ-GRKNLSHJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against wild type HXB2 virus protease
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 583.69, ALogP 4.94, HBA 7, HBD 3, PSA 105.94, QED 0.24
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(N)ccc3[nH]2)CC1
InChIKey: ZSDMEHVZVQRYNG-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 258.32, ALogP 1.14, HBA 3, HBD 2, PSA 65.36, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(O)ccc3[nH]2)CC1
InChIKey: QOSPKSLTUPIIQV-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 259.31, ALogP 1.26, HBA 3, HBD 2, PSA 59.57, QED 0.81
Compound (SMILES): O=C(CCCCCCCSc1ncc(Cc2cccnc2)c(O)n1)c1ccc(Cl)cc1
InChIKey: AUJAAGXVEUDSQA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.01, ALogP 6.14, HBA 6, HBD 1, PSA 75.97, QED 0.15
Compound (SMILES): CC(=O)c1ccc(CCCCCCCCSc2ncc(Cc3cccnc3)c(O)n2)cc1
InChIKey: UPXUDTKIDYSHEW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 449.62, ALogP 6.05, HBA 6, HBD 1, PSA 75.97, QED 0.15
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2
InChIKey: UISIMLLBTGLBND-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 456.52, ALogP 2.64, HBA 8, HBD 1, PSA 114.63, QED 0.62
Compound (SMILES): O=C(N[C@@H](CNC(=O)C1=NOC(CCCCNc2ccccn2)C1)C(=O)O)OCc1ccccc1
InChIKey: QMDYBRLNVNFYOG-IJHRGXPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 483.53, ALogP 2.3, HBA 8, HBD 4, PSA 151.24, QED 0.32
Compound (SMILES): O=C1NCc2nc(Sc3cccc(C(F)(F)F)c3)ccc2N1c1c(Cl)cccc1Cl
InChIKey: IABIHEGABGZMMG-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 = 1815 nM (pChEMBL 5.739999771118164)
Descriptors: MW 470.3, ALogP 6.92, HBA 3, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): CN1CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: WWRGCQNENSFLMG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.33, ALogP 1.92, HBA 2, HBD 1, PSA 22.27, QED 0.85
Compound (SMILES): CC1CN(C(=O)c2cc3ccccc3[nH]2)CCN1
InChIKey: HNVQQKFVQDIMFD-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 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 243.31, ALogP 1.6, HBA 2, HBD 2, PSA 48.13, QED 0.8
Compound (SMILES): O=C(c1ccccc1)c1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: RJJMNFWKCNSLLX-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 504.58, ALogP 6.91, HBA 5, HBD 1, PSA 68.9, QED 0.24
Compound (SMILES): CC1(C)COC(c2cc(-c3ccoc3)c3ccc(OCc4cccc(C5(O)CCOCC5)c4)cc3c2)=N1
InChIKey: UWXROLFNDHVLRB-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 497.59, ALogP 6.23, HBA 6, HBD 1, PSA 73.42, QED 0.34
Compound (SMILES): COc1cccc(N2CCN(C(=O)COc3ccc4cccc(N5CCN(C)CC5)c4c3)CC2)c1OC
InChIKey: JHJZWCFGCZBIET-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 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 504.63, ALogP 3.34, HBA 7, HBD 0, PSA 57.72, QED 0.49
Compound (SMILES): COC(=O)c1cc(Cc2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: SWGKXYVSTXIGEA-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 482.58, ALogP 5.79, HBA 5, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): CCCCCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)N(CCC)CCC
InChIKey: IZIGWKFPOCVGFX-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.74, ALogP 8.1, HBA 3, HBD 0, PSA 21.7, QED 0.19
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1
InChIKey: XXGZKMDGSBPVBI-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.34, ALogP 1.56, HBA 3, HBD 1, PSA 48.57, QED 0.9
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1
InChIKey: XJMMCJLQDZQDAQ-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 257.34, ALogP 1.86, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): CCC(C)[C@H](NC[C@@H](N)CS)C(=O)NCc1ccc(C)cc1C
InChIKey: ZBVDGGZJTGDHST-IIZJFRANSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 337.53, ALogP 2.18, HBA 4, HBD 4, PSA 67.15, QED 0.52
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3cccc(N4CCN(C)CC4)c3c2)CC1
InChIKey: GUTOLGNDDZQEHF-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 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.61, ALogP 3.63, HBA 5, HBD 0, PSA 39.26, QED 0.58
Compound (SMILES): Cc1cccc(C(=N)Nc2nc(-c3ccccn3)cc3ccccc23)c1
InChIKey: IABRYYLROFPGTH-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 = 1300000 nM (pChEMBL 2.885999917984009)
Descriptors: MW 338.41, ALogP 5.04, HBA 3, HBD 2, PSA 61.66, QED 0.41
Compound (SMILES): N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1cccc(Cl)c1
InChIKey: VKCNIWCVZYBZON-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 3256 nM (pChEMBL 5.489999771118164)
Descriptors: MW 358.83, ALogP 5.39, HBA 3, HBD 2, PSA 61.66, QED 0.38
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIKey: BYFZVGVLIHTPKE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 558.72, ALogP 7.68, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: CSKGFHNQMOIAFM-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.49, ALogP 3.25, HBA 4, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): Cc1ccc(Cc2cnc(SCCCCCc3ccccc3)nc2O)cn1
InChIKey: MDZOORMAODDHBA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.53, ALogP 4.98, HBA 5, HBD 1, PSA 58.9, QED 0.32
Compound (SMILES): CCCCCCCCC(N)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: GCJGOTJJJSHTKU-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.58, ALogP 5.94, HBA 3, HBD 1, PSA 44.48, QED 0.41
Compound (SMILES): CCCCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)N(CCC)CCC
InChIKey: JOEYNKYLMKJWJL-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 453.71, ALogP 7.71, HBA 3, HBD 0, PSA 21.7, QED 0.22
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(F)(F)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: GLDGRWBNRWZUQW-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 nM (pChEMBL 9)
Descriptors: MW 1449.61
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C#N)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: VCRGHFNMKLNZMO-CXKFIQIKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1406.62
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[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: ZQZDAFPJLYANMV-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1426.61
Compound (SMILES): CCCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)N(CCC)CCC
InChIKey: COVIIVAONUEQQW-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.68, ALogP 7.32, HBA 3, HBD 0, PSA 21.7, QED 0.24
Compound (SMILES): CCC(C)[C@H](NC[C@@H](N)CS)C(=O)NCc1cccc(Cl)c1Cl
InChIKey: DGTFNAFXRTYEDI-KAPROSIYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 378.37, ALogP 2.87, HBA 4, HBD 4, PSA 67.15, QED 0.5
Compound (SMILES): CCC(C)[C@H](NC[C@@H](N)CS)C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: CVQDOSPJHKPBQQ-AFGDWVFNSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.37, ALogP 2.87, HBA 4, HBD 4, PSA 67.15, QED 0.5
Compound (SMILES): OC1(c2cccc(COc3ccc4c(-c5ccoc5)cc(Cc5nccs5)cc4c3)c2)CCOCC1
InChIKey: LTKMJXCOMOKEIR-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 497.62, ALogP 6.72, HBA 6, HBD 1, PSA 64.72, QED 0.27
Compound (SMILES): O=C(c1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1)c1nccs1
InChIKey: YOGRGDGJDRSDQG-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.6, ALogP 6.36, HBA 7, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)c4ncccc24)CCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIKey: YWTNGZUIJQQAKN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP binding in human IM-9 cells (lymphoblast cells)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 559.51, ALogP 6.85, HBA 4, HBD 0, PSA 55.2, QED 0.26
Compound (SMILES): COc1cccc(C)c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21
InChIKey: NZVNUNLKNACEMT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 395.46, ALogP 5.05, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): CCCCCCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: QWCZVJRRDZJNKH-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.43, ALogP 4.57, HBA 3, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): Cc1ccc(Cc2cnc(SCCCCCCc3ccccc3)nc2O)cn1
InChIKey: VQDFWQAMYLRGCX-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 5.37, HBA 5, HBD 1, PSA 58.9, QED 0.28
Compound (SMILES): COc1cc2nccc(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: AMKPAGTWVTZQPM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 349.22, ALogP 5.3, HBA 4, HBD 1, PSA 43.38, QED 0.69
Compound (SMILES): OC1(c2cccc(COc3ccc4c(-c5ccoc5)cc(C5=NCCS5)cc4c3)c2)CCOCC1
InChIKey: AFWQLFMODNHFNK-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.61, ALogP 6.17, HBA 6, HBD 1, PSA 64.19, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: MUZOAQPSQBMUFS-FXRUNAACSA-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 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 975.16, ALogP 2.32, HBA 10, HBD 9, PSA 292.45, QED 0.05
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: OIKITZBTDSAJQH-ZEQRLZLVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 430.5, ALogP 3.45, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): CCCCCCCC(N)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: XLJHMPLBBIWHFJ-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 369.55, ALogP 5.55, HBA 3, HBD 1, PSA 44.48, QED 0.47
Compound (SMILES): COC(=O)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)c2nc3ccccc3o2)C(C)C)C(C)C)cc1
InChIKey: HODIJOSTSWEISE-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 576.65, ALogP 3.38, HBA 8, HBD 2, PSA 147.91, QED 0.28
Compound (SMILES): CN1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1
InChIKey: VYMYYMVDBIBNQD-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.21, ALogP 2.32, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2cc3ccccc3n2C)CC1
InChIKey: WORMLKIVBHMAJN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.34, ALogP 1.57, HBA 3, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIKey: ZOSMLZOMKXVTCW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Gal4 fused full length human PPARgamma LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.52, ALogP 3.71, HBA 7, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: PDVNSOPRLSJNRM-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 300.4, ALogP 4.18, HBA 3, HBD 1, PSA 54.98, QED 0.53
Compound (SMILES): COC(=O)c1cccc(Cl)c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21
InChIKey: ZHSDXUUEKUTZFL-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 443.89, ALogP 5.17, HBA 5, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: PRWLJVUZPGQTGF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 380.23, ALogP 4.71, HBA 6, HBD 1, PSA 65.5, QED 0.69
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: PKEYRKYHSXFGBA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.21, ALogP 4.7, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCC(C)[C@H](NC[C@@H](N)CS)C(=O)NCCC(C)C
InChIKey: CXDGHKAWAHNELH-HDYSRYHKSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 289.49, ALogP 1.41, HBA 4, HBD 4, PSA 67.15, QED 0.46
Compound (SMILES): Oc1cc(Cc2cnc(SCCCCCCCCc3ccccc3)nc2O)ccn1
InChIKey: NNSFUUVCFFWYKP-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 423.58, ALogP 5.55, HBA 6, HBD 2, PSA 79.13, QED 0.23
Compound (SMILES): Oc1nc(SCCCCCCCCc2ccccc2)ncc1Cc1ccncc1
InChIKey: YECBGECXTSKSPT-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.58, ALogP 5.84, HBA 5, HBD 1, PSA 58.9, QED 0.23
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Br)ccc3[nH]2)CC1
InChIKey: UNZKXQGDHWYPDV-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 322.21, ALogP 2.32, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCc2ccccc2)CC1
InChIKey: USKSJNSTJZOYNC-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 333.43, ALogP 3.17, HBA 2, HBD 1, PSA 39.34, QED 0.8
Compound (SMILES): O=C(CCCCCCCSc1ncc(Cc2cccnc2)c(O)n1)c1cccs1
InChIKey: CWJATHABKDVKHO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.6, ALogP 5.55, HBA 7, HBD 1, PSA 75.97, QED 0.18
Compound (SMILES): CCC(C)[C@H](NC[C@@H](N)CS)C(=O)NCc1ccccc1
InChIKey: KVXSWCUCBOTJHG-UCWKZMIHSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 309.48, ALogP 1.56, HBA 4, HBD 4, PSA 67.15, QED 0.52
Compound (SMILES): CCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC
InChIKey: LHWOHGLWUXQYSV-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 369.55, ALogP 5.42, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)c4ncccc24)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIKey: JWRJCBGNBMANEE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP binding in human IM-9 cells (lymphoblast cells)
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 545.48, ALogP 6.46, HBA 4, HBD 0, PSA 55.2, QED 0.28
Compound (SMILES): CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1F.O=C(O)/C=C\C(=O)O
InChIKey: HXFXDXAODFILBL-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 262.28, ALogP 2.76, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(C#Cc4ccccc4)cc3CC[C@@H]12
InChIKey: JGCGLZKKCJACMB-FYYLOGMGSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.44, ALogP 3.91, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c1
InChIKey: WIGUVQBLQNQDPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.81, ALogP 4.53, HBA 6, HBD 1, PSA 76.4, QED 0.71
Compound (SMILES): CCC(C)[C@H](NC[C@@H](N)CS)C(=O)Nc1cccc(C)c1C
InChIKey: QCDWTMFXTPGXRM-TWONFVHBSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 323.51, ALogP 2.5, HBA 4, HBD 4, PSA 67.15, QED 0.56
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)c4ncccc24)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIKey: SSWOBDWLRTXEMS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP binding in human IM-9 cells (lymphoblast cells)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 531.46, ALogP 6.07, HBA 4, HBD 0, PSA 55.2, QED 0.3
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: RDDTTZUMDKWHJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 472.54, ALogP 5.08, HBA 6, HBD 1, PSA 81.01, QED 0.34
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(C)cc1C
InChIKey: VNNQQRZBGCTADT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 363.42, ALogP 4.49, HBA 6, HBD 1, PSA 76.4, QED 0.72
Compound (SMILES): OC1(c2cccc(COc3ccc4c(-c5ccoc5)cc(C5=NCCO5)cc4c3)c2)CCOCC1
InChIKey: VYBPFTSDMXTWTC-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 469.54, ALogP 5.45, HBA 6, HBD 1, PSA 73.42, QED 0.41
Compound (SMILES): CCCCCCC(N)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: ATWSAMSDOYXNEX-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 355.52, ALogP 5.16, HBA 3, HBD 1, PSA 44.48, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)(C)S
InChIKey: HOSCJHNHBCZQGX-WFGGJUAMSA-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 from human platelets reconstituted in liposomes
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 621.74, ALogP -4.29, HBA 10, HBD 11, PSA 290.29, QED 0.03
Compound (SMILES): O=C1CC(O)(c2cccc(COc3ccc4c(-c5ccccc5)c5c(cc4c3)C(=O)OC5)c2)CCO1
InChIKey: SVJGFLXBVLYMPZ-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 480.52, ALogP 5.28, HBA 6, HBD 1, PSA 82.06, QED 0.39
Compound (SMILES): Cc1cc(C)c2[nH]c(C(=O)N3CCN(C)CC3)cc2c1
InChIKey: PPSYUMKLHBHSLK-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 271.36, ALogP 2.17, HBA 2, HBD 1, PSA 39.34, QED 0.86
Compound (SMILES): CCCOc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: SVBIASBVODEZOL-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 432.31, ALogP 5.96, HBA 6, HBD 1, PSA 76.4, QED 0.5
Compound (SMILES): N=CNc1nc(-c2ccccn2)cc2ccccc12
InChIKey: RPFFLRYCJWUOBP-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 = 20000000 nM (pChEMBL 1.6990000009536743)
Descriptors: MW 248.29, ALogP 3.32, HBA 3, HBD 2, PSA 61.66, QED 0.55
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: MTHAAFJWKDKWDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.52, ALogP 4.58, HBA 6, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)ccoc3c2)c1
InChIKey: WXDDXVCVTMPRSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.61, ALogP 5.75, HBA 6, HBD 1, PSA 81.01, QED 0.3
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc(C#N)c3)C(=O)CCC2)cc1F
InChIKey: WNUOOVYVQLAOGQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 430.48, ALogP 4.22, HBA 5, HBD 2, PSA 94.35, QED 0.74
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1F
InChIKey: JILXIQCUJVYWSH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 405.47, ALogP 4.35, HBA 4, HBD 2, PSA 70.56, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: RYSYUKLTXYFTMO-XWGVYQGASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 597.69, ALogP 2.24, HBA 8, HBD 3, PSA 181.77, QED 0.3
Compound (SMILES): Cc1cc(NC2=C(Cc3cccc(C#N)c3)C(=O)CCC2)ccc1C1=NNC(=O)C1(C)C
InChIKey: HFPJOEDYSNNHMV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.52, ALogP 4.39, HBA 5, HBD 2, PSA 94.35, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(S(=O)(=O)Nc2n[nH]c(Nc3ccc(C)cc3)n2)c(S)cc1Cl
InChIKey: QDGCHIVLMLBEDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 453.93, ALogP 3.52, HBA 8, HBD 4, PSA 126.07, QED 0.26
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: QRKHDRGNICJNHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 544.69, ALogP 7.3, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: KBOSVOZLQUMJKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 460.53, ALogP 4.96, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3c(Cl)cccc3Cl)C(=O)CCC2)cc1F
InChIKey: GYQHUPCZPSPFKL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 474.36, ALogP 5.65, HBA 4, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): OC1(c2cccc(COc3ccc4c(-c5ccccc5)cc(Cn5ccnc5)cc4c3)c2)CCOCC1
InChIKey: ZVKQRMTWYASLHY-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 490.6, ALogP 6.33, HBA 5, HBD 1, PSA 56.51, QED 0.29
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: BHUDKNGNZZAIQI-AXJMSPCVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 553.62, ALogP 3.11, HBA 5, HBD 2, PSA 124.09, QED 0.37
Compound (SMILES): O=C(O)CCCCCCCCn1nc(-c2ccccc2)cc1-c1ccccc1
InChIKey: YVULYKSUZCAAFK-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 376.5, ALogP 6.03, HBA 3, HBD 1, PSA 55.12, QED 0.42
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: FJRZROFSQHKYGT-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 525.56, ALogP 2.72, HBA 5, HBD 2, PSA 124.09, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCNc3ncc[nH]3)C2)C(=O)O)c(C)c1
InChIKey: FRCUMXSVNWAWGF-LWKPJOBUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 492.56, ALogP 0.83, HBA 8, HBD 5, PSA 174.87, QED 0.31
Compound (SMILES): COC(=O)C1Cc2c(C)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: TZLYIIRICXRTOF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.49, ALogP 4.25, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)C(=O)O
InChIKey: UYESVZZACTUPMP-UHFFFAOYSA-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 320.39, ALogP 3.85, HBA 3, HBD 1, PSA 54.98, QED 0.51