lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@H]2COC(c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIKey: OXJAXLWWHXMAMQ-TUZZWGHMSA-L
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1038.42
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIKey: ZYCOYRCKHGMQSM-OKIKURPWSA-L
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1130.56
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIKey: AFAMMKWIRIFIRA-OYDYEABBSA-M
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 780.12, ALogP 7.21, HBA 10, HBD 6, PSA 192.08, QED 0.02
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIKey: JRYFIEDHNFHASS-XWLDEOERSA-M
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 780.12, ALogP 7.21, HBA 10, HBD 6, PSA 192.08, QED 0.02
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIKey: OIGMCLHWUNHMJI-MJERAHRRSA-L
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 860.18, ALogP 7.04, HBA 12, HBD 6, PSA 235.45, QED 0.02
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIKey: JKTGFODYQJMQGQ-OYDYEABBSA-M
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 780.12, ALogP 7.21, HBA 10, HBD 6, PSA 192.08, QED 0.02
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIKey: YPKTXZIPPCLPEY-NFGLKRECSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibitory concentration of compound to block the binding of sLE Xto E-selectin
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 578.65, ALogP -0.59, HBA 12, HBD 7, PSA 204.83, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@@H]2[C@H](O)[C@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](NC(C)=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)O[C@H]3CO)O[C@@H](CO)[C@@H]2O)(C(=O)O)C[C@H]1O
InChIKey: FHFYMJVLHPMDBN-DJRDZJFISA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested for inhibition of HL60 cell adhesion to recombinant P-selectin-IgG fusion protein obtained from transfected COS cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1219.17
Compound (SMILES): COC(=O)CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(=O)c1ccc(OC)c(OC)c1.[Na+]
InChIKey: ONYYQWJKGMEMIL-GRKCLMKLSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibitory concentration against Selectin E in a dynamic flow assay.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 976.08, ALogP 0.29, HBA 20, HBD 9, PSA 317.38, QED 0.05
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)OCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIKey: QOKZXZWETXRJDT-OLYINPIHSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibitory concentration against E-selectin in a dynamic flow assay.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 610.65, ALogP -2.39, HBA 14, HBD 8, PSA 234.29, QED 0.12
Compound (SMILES): CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O[C@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](NC(=O)c4ccc5ccccc5c4)[C@@H](OCCc4cccc(CCO[C@@H]5O[C@@H](CO)[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5NC(=O)c5ccc6ccccc6c5)c4)O[C@@H]3CO)O[C@H](CO)[C@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]
InChIKey: OAJDIWODZAVCPU-AHARWHLRSA-L
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyelocytic leukemia cells) to recombinant human soluble E-selectin (rhsE).
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1995.95
Compound (SMILES): CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O[C@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](NC(=O)c4ccc5ccccc5c4)[C@@H](OCCCOc4cccc(OCCCO[C@@H]5O[C@@H](CO)[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5NC(=O)c5ccc6ccccc6c5)c4)O[C@@H]3CO)O[C@H](CO)[C@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]
InChIKey: QAYIRCRPOAJGDD-DRCWJCRSSA-L
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyelocytic leukemia cells) to recombinant human soluble E-selectin (rhsE).
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 2056
Compound (SMILES): CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O[C@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](NC(=O)c4ccc5ccccc5c4)[C@@H](OCc4cccc(CO[C@@H]5O[C@@H](CO)[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5NC(=O)c5ccc6ccccc6c5)c4)O[C@@H]3CO)O[C@H](CO)[C@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]
InChIKey: DPSUHABJPQAXPP-CMDFZVCCSA-L
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyelocytic leukemia cells) to recombinant human soluble E-selectin (rhsE).
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1967.89
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: CSCUNDOLFOXROO-RBOAHOGLSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory activity of compound was determined against Selectin E binding by ELISA assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 844.18, ALogP 6.18, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CN1CCCS[C@@H](CCC(=O)O)C(=O)N[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1=O
InChIKey: RCBSARHVFZVTLU-PRDZVKGWSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory activity of compound was determined against Selectin E binding by ELISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 873.29, ALogP 8.29, HBA 10, HBD 6, PSA 186.09, QED 0.03
Compound (SMILES): Cl.Cl.O=C1C2C3CCC(O3)C2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: LIPUMKJLCQKKAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat hippocampus and value ranges from 15 - 31
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.54, ALogP 2.33, HBA 6, HBD 0, PSA 70.16, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCNC1CCNCC1.Cl.Cl
InChIKey: OLNVPVZZJMPVQU-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 310.57, ALogP 5.42, HBA 2, HBD 2, PSA 24.06, QED 0.39
Compound (SMILES): CNc1nc2c(Cc3cccnc3)c(OC)c(O)c(C)c2s1.Cl.Cl
InChIKey: FAHRZRRFJWKWEL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 315.4, ALogP 3.35, HBA 6, HBD 2, PSA 67.27, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCCC5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: IQRQURDGUIDOCS-UOZIDRHDSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 660.6, ALogP 6.18, HBA 6, HBD 2, PSA 103.87, QED 0.2
Compound (SMILES): Cc1nc(CCCCNC(=O)C(N)Cc2ccc(O)cc2)c(O)nc1CCCCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
InChIKey: WRJOCFXABUPJHJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for binding affinity towards Opioid receptor mu 1 by displacing [3H]DAGO radioligand in rat brain P2 synaptosomes membranes.
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 578.71, ALogP 1.92, HBA 9, HBD 7, PSA 196.71, QED 0.12
Compound (SMILES): Cl.Cl.c1ccc(CN2CCC(CCNc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: WDWFCIJAURUIPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.52, ALogP 4.86, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(NCCOC)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: SBIWOKLKNSLKFP-VYYKFXENSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 664.59, ALogP 5.64, HBA 7, HBD 3, PSA 121.89, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCC(=O)NN1CCNCC1.Cl.Cl
InChIKey: REUHOKGZFJCYLI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 325.54, ALogP 4.01, HBA 3, HBD 2, PSA 44.37, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCN(C)CC5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: YYOGHEATZBZFQR-VYYKFXENSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 689.64, ALogP 5.33, HBA 7, HBD 2, PSA 107.11, QED 0.22
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.Cl.Cl
InChIKey: VPFZRKROGWJNTP-HWTGJJCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration for 50% inhibition of human melanocortin-4 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2CCN(Cc3cccnc3)CC2)cc(OC)c1OC.Cl.Cl
InChIKey: MBURRNBBGWJOTQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.44, ALogP 2.07, HBA 6, HBD 0, PSA 64.13, QED 0.77
Compound (SMILES): CCCNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1.Cl.Cl
InChIKey: GNIDYXDFBGPZJJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 327.45, ALogP 4.43, HBA 5, HBD 2, PSA 58.04, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCCCC5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: RALOUEPKRVCVEA-MQUAOMDISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 674.63, ALogP 6.57, HBA 6, HBD 2, PSA 103.87, QED 0.18
Compound (SMILES): Cl.Cl.Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: STMDLDQYBHIIKU-KCOFNFEMSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 298.17, ALogP 2.4, HBA 3, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): Cl.Cl.c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: ININBCMMZWMIOQ-BUQWBUBUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Cl.Cl.N=C(N)c1cccc(OCCCCCOc2cccc(C(=N)N)c2)c1
InChIKey: DRRWCRZQSNLXPI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2N)c(N)c1
InChIKey: NWKKCHMAVZFJCT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 342.4, ALogP 1.27, HBA 6, HBD 6, PSA 170.24, QED 0.18
Compound (SMILES): COCCN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl.Cl
InChIKey: CFPDTTNKYOTEHT-DYRRCFRPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 526.44, ALogP 3.22, HBA 7, HBD 2, PSA 78.43, QED 0.33
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: PDPOGRRGKZVQCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 667.68, ALogP 9.75, HBA 5, HBD 2, PSA 76.14, QED 0.14
Compound (SMILES): Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: ZJPNTWAXBVCQFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 647.26, ALogP 9.03, HBA 5, HBD 2, PSA 76.14, QED 0.13
Compound (SMILES): Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: KKEVKNVVRCUBNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 675.32, ALogP 9.81, HBA 5, HBD 2, PSA 76.14, QED 0.11
Compound (SMILES): Cl.Cl.Cl.NCCCCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIKey: XFBLLRZPZGBOCZ-UWCBQFGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 430.98, ALogP 6.54, HBA 4, HBD 2, PSA 63.83, QED 0.23
Compound (SMILES): Cl.Cl.NC(N)=N/N=C1\c2ccccc2CC1Sc1nc2ccccc2[nH]1
InChIKey: SSEKUPWHYBWPJA-IFGMWRHRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 336.42, ALogP 2.26, HBA 4, HBD 3, PSA 105.44, QED 0.39
Compound (SMILES): Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12.Cl.Cl.Cl
InChIKey: ONWNIWNJAJIPOS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.95, ALogP 6.41, HBA 7, HBD 3, PSA 104.3, QED 0.26
Compound (SMILES): Cl.Cl.Cl.NC(N)=N/N=C1\c2cccc(Cl)c2CC1Sc1nc2ccccc2s1
InChIKey: DVWXHVFVTGESTA-MEUQDVFNSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 387.92, ALogP 3.64, HBA 5, HBD 2, PSA 89.65, QED 0.41
Compound (SMILES): Cl.Cl.NCCCC[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)NO)C1=O
InChIKey: JDSVPMLEXNTWGP-CDEWPDHBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 329.36, ALogP -2.42, HBA 7, HBD 5, PSA 167.85, QED 0.14
Compound (SMILES): Cl.Cl.Oc1c(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12
InChIKey: RINYEWFOOWQPKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.7, ALogP 7.3, HBA 5, HBD 3, PSA 70.07, QED 0.17
Compound (SMILES): Cl.Cl.Oc1c(CNCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12
InChIKey: SJVHBKRLVATAHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 510.73, ALogP 7.69, HBA 5, HBD 3, PSA 70.07, QED 0.15
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(CC(C)C)c2C(=O)O)cc1.Cl.Cl
InChIKey: LVNKMGWFNTUZTR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 368.52, ALogP 5, HBA 3, HBD 2, PSA 76.21, QED 0.75
Compound (SMILES): Cc1ccc(-c2c(CC(=O)O)c(C)nc(CC(C)(C)C)c2CN)cc1.Cl.Cl
InChIKey: UNEFSRHGMHGLAS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.47, ALogP 4.04, HBA 3, HBD 2, PSA 76.21, QED 0.86
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C(C)C)c2C(=O)O)cc1.Cl.Cl
InChIKey: DLBVJRNLCSQAQF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.49, ALogP 4.93, HBA 3, HBD 2, PSA 76.21, QED 0.8
Compound (SMILES): Cc1ccc(-c2c(CC(=O)N3CCC(S(C)(=O)=O)C3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: NOVUCDGZCCISOT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 457.64, ALogP 3.21, HBA 5, HBD 1, PSA 93.36, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cnc3c(cnc4ccccc43)c2=O)CC1.Cl.Cl
InChIKey: BXVJKPXBEXUXOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.52, ALogP 3.17, HBA 7, HBD 0, PSA 63.49, QED 0.44
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccco1
InChIKey: AHIMCVBKRWKKMI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.44, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl
InChIKey: GSKYZLBVDVDULB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 491.66, ALogP 4.83, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(C[C@H](O)CNC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: VQYKDNMXSRRZHV-VJURXQOVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 562.09, ALogP 4.86, HBA 6, HBD 2, PSA 73.63, QED 0.32
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1.Cl.Cl.Cl.Cl
InChIKey: BVDBGMCXMCRRIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.47, ALogP 4.75, HBA 6, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.Cl.Cl
InChIKey: GLTOYHJCCONIPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 544.53, ALogP 5.39, HBA 6, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1.Cl.Cl.Cl.Cl
InChIKey: VLBTWFRVOWYSPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 578.54, ALogP 6.11, HBA 6, HBD 1, PSA 62.63, QED 0.24
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1F.Cl.Cl.Cl.Cl
InChIKey: DCKDJZMKJFQLQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 504.44, ALogP 4.88, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1F.Cl.Cl.Cl.Cl
InChIKey: PIGJUEVNUFCZRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 532.49, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.37
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccoc1
InChIKey: PNOGTBIBJBJOJW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: FHZYXSVRJRPRLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 496.06, ALogP 3.67, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1OC.Cl.Cl
InChIKey: PODZZNQVHOQILO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 204.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 521.66, ALogP 3.04, HBA 8, HBD 2, PSA 92.09, QED 0.45
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIKey: XDYZTKVZFPFHPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 475.64, ALogP 4.06, HBA 6, HBD 1, PSA 62.63, QED 0.5
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)nc2-c2ccccc2)cc1.Cl.Cl
InChIKey: RZEPNQXMLMYOMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523.68, ALogP 5.11, HBA 6, HBD 1, PSA 62.63, QED 0.31
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl.Cl
InChIKey: YHGNNFYOPDSKLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 8.63 nM (pChEMBL 8.0600004196167)
Descriptors: MW 544.48, ALogP 4.51, HBA 7, HBD 1, PSA 71.86, QED 0.44
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccccc1.Cl.Cl
InChIKey: AJQXITCKVIMUJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 459.64, ALogP 4.38, HBA 5, HBD 1, PSA 53.4, QED 0.48
Compound (SMILES): CNC(=O)COc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl
InChIKey: OTHFHIGNOUUXKH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.52, ALogP 3.99, HBA 4, HBD 2, PSA 77.24, QED 0.64
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(-c4nn[nH]n4)cc23)cc1.Cl.Cl
InChIKey: PBTHSEJYUMECIZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 372.48, ALogP 4.05, HBA 5, HBD 2, PSA 93.37, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
InChIKey: BJGUUWDWWRFFOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 565.72, ALogP 5.18, HBA 7, HBD 1, PSA 71.86, QED 0.3
Compound (SMILES): CN1C2CCC1CC(n1ccc3cc(NC(=N)c4cccs4)ccc31)C2.Cl.Cl
InChIKey: QVLGDXQDFHBRDG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.52, ALogP 4.94, HBA 4, HBD 2, PSA 44.05, QED 0.51
Compound (SMILES): CN1CCc2cc(SCCN)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl
InChIKey: AIEPZCOPLOSUKA-QCUBGVIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat D2 dopamine receptor expressed in CHOK1 cells after 90 mins by liquid scintillation counter scintillation counter
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 342.46, ALogP 2.9, HBA 5, HBD 3, PSA 69.72, QED 0.59
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2CCCNC23CC4CC(CC(C4)C2)C3)c1)c1cccs1
InChIKey: IAXPTXHWPXZJHZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 432.64, ALogP 6.09, HBA 4, HBD 3, PSA 52.84, QED 0.24
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2CCN2CCCCC2)c1)c1cccs1
InChIKey: WWRWARWFJOJYAG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.51, ALogP 4.63, HBA 4, HBD 2, PSA 44.05, QED 0.52
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCC(=O)N2CCN1CCCC1)c1cccs1
InChIKey: HCDFFVLCJPEVTI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.51, ALogP 3.56, HBA 4, HBD 2, PSA 59.43, QED 0.63
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCC(=O)N2CCCN1CCCC1)c1cccs1
InChIKey: RLTSRLVUZXDYTI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 382.53, ALogP 3.95, HBA 4, HBD 2, PSA 59.43, QED 0.59
Compound (SMILES): CN(C)CCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FJBWPLMQIIERNC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.51, ALogP 3.89, HBA 4, HBD 2, PSA 42.36, QED 0.62
Compound (SMILES): CCc1nc2ccccc2n1CC1=NCCN1.Cl.Cl
InChIKey: JMCCMUBTUILDNW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 228.3, ALogP 1.6, HBA 4, HBD 1, PSA 42.21, QED 0.87
Compound (SMILES): Cc1nn(CC2=NCCN2)c2ccccc12.Cl.Cl
InChIKey: ZDKYGPOYBJIQOR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 214.27, ALogP 1.35, HBA 4, HBD 1, PSA 42.21, QED 0.82
Compound (SMILES): CCN1CCCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccc(Cl)cc23)C1.Cl.Cl.Cl.Cl.Cl
InChIKey: YFOBKLFYWSTJSE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of human recombinant CAMK2delta using tetramethylbenzidine as substrate by spectrophotometry analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 450.8, ALogP 6.23, HBA 5, HBD 2, PSA 53.08, QED 0.48
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCCN2C1CCNCC1)c1cccs1
InChIKey: OXYNJBDJXJKGEY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCCN2C1CCNC1)c1cccs1
InChIKey: SRDBGIHDNYGFTI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(N)cc1C.Cl.Cl
InChIKey: MEDZTVHOEVPCIK-PIHABLKOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.58, ALogP 3.44, HBA 8, HBD 2, PSA 129.84, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4ccco4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: AWAWAICDMZDUEC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.59, ALogP 5.4, HBA 6, HBD 2, PSA 79.31, QED 0.23
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)N[N+](=O)[O-])ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: MTUNYBUNSQIPHJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.55, ALogP 3.5, HBA 7, HBD 3, PSA 121.34, QED 0.18
Compound (SMILES): CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCC2CCCN2C)cc1.Cl.Cl
InChIKey: UPQKNOTYFDUXAN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 408.5, ALogP 4.42, HBA 6, HBD 0, PSA 73.43, QED 0.41
Compound (SMILES): CC(C)NCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: NNSCXYJSOBKDHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential assessed as reduction in tail current amplitude by conventional patch clamp assay
Measurement: EC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 342.51, ALogP 3.94, HBA 4, HBD 3, PSA 51.15, QED 0.55
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2C(=O)CN1CCCC1)c1cccs1
InChIKey: VVCPPABXTSCSTO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 354.48, ALogP 3.17, HBA 4, HBD 2, PSA 59.43, QED 0.65
Compound (SMILES): CN1CCC(N2CCc3cc(NC(=N)c4cccs4)ccc32)C1.Cl.Cl
InChIKey: JCBGXMPWEPEUCR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 326.47, ALogP 3.25, HBA 4, HBD 2, PSA 42.36, QED 0.67
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2C1CCN(CCO)CC1)c1cccs1
InChIKey: WCLIGSPRWVGSCK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.52, ALogP 3, HBA 5, HBD 3, PSA 62.59, QED 0.56
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCN3CCOCC3)CC2)c2ccccc21.Cl.Cl
InChIKey: FBJBOIWNNPBFCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.57, ALogP 2.39, HBA 6, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: PXNKQTUHMXGJKC-JIXNVYISSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.67, ALogP 3.43, HBA 6, HBD 3, PSA 85.27, QED 0.53
Compound (SMILES): CN1CCN(Cc2cccc3c(=O)c4ccc(Cl)cc4oc23)CC1.Cl.Cl.Cl
InChIKey: IUNJSGVQORFLRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 342.83, ALogP 3.35, HBA 4, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): Cl.Cl.NCCCNCCCCCC(=O)NO
InChIKey: HFIMNOJRBYUEMQ-UHFFFAOYSA-N
Target: Acetylpolyamine amidohydrolase (SINGLE PROTEIN), Mycoplana ramosa
UniProt: Q48935
Assay: Inhibition of Mycoplana ramosa APAH expressed in Escherichia coli BL21 (DE3) using BML-KI104 as substrate after 30 mins by fluorimetric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 203.29, ALogP -0.01, HBA 4, HBD 4, PSA 87.38, QED 0.24
Compound (SMILES): Cl.Cl.NCCCNCCCCCS
InChIKey: GDWUASQVRRFUCO-UHFFFAOYSA-N
Target: Acetylpolyamine amidohydrolase (SINGLE PROTEIN), Mycoplana ramosa
UniProt: Q48935
Assay: Inhibition of Mycoplana ramosa APAH expressed in Escherichia coli BL21 (DE3) using BML-KI104 as substrate after 30 mins by fluorimetric assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 176.33, ALogP 1.02, HBA 3, HBD 3, PSA 38.05, QED 0.38
Compound (SMILES): Cl.Cl.Fc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: YSMQQLVNLUHFDX-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.39, ALogP 3.82, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cl.Cl.Ic1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: NGCCSCUYKYHSAU-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.29, ALogP 4.29, HBA 3, HBD 0, PSA 21.06, QED 0.59
Compound (SMILES): Cl.Cl.FC(F)(F)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: ZUTTXGUYASHOAG-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.39, ALogP 4.7, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): Brc1ccccc1Cn1c(CN2CCCC2)nc2ccccc21.Cl.Cl
InChIKey: XRCSBTYTEWLCTB-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 370.29, ALogP 4.44, HBA 3, HBD 0, PSA 21.06, QED 0.68
Compound (SMILES): Cc1ccccc1Cn1c(CN2CCCC2)nc2ccccc21.Cl.Cl
InChIKey: KBVUQRIHXKOWIE-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 305.42, ALogP 3.99, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1Cl
InChIKey: IRUDDOWCFJZBFY-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.29, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cl.Cl.Nc1ccc2cc(CNCCc3cccc(F)c3)ccc2n1
InChIKey: TTXKGVAEDGOJIY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): COc1cc(C(=O)N2CCN(C(C#N)c3cccnc3)CC2)cc(OC)c1OC.Cl.Cl
InChIKey: LZJSXGBISOLLCZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.45, ALogP 2.13, HBA 7, HBD 0, PSA 87.92, QED 0.74
Compound (SMILES): Cl.Cl.Cn1c(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)ccc1C(=N)N
InChIKey: JTYFPKAGHUQBGO-QFZUCXBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.56, ALogP 0.71, HBA 6, HBD 5, PSA 153.54, QED 0.2
Compound (SMILES): CNc1nc2c(C)c(Cc3cccnc3)c(O)c(C)c2s1.Cl.Cl
InChIKey: PVKJYTJXTBUGEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 299.4, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Cl.Cl.O=C1C2C3C=CC(CC3)C2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: JQVVABZTGHMUBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit [3H]spiperone binding to Dopamine receptor D2 of rat limbic structures
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.56, ALogP 1.13, HBA 7, HBD 0, PSA 86.71, QED 0.49
Compound (SMILES): COc1cc(CCC(=O)N2CCN(C(C#N)c3cccnc3)CC2)cc(OC)c1OC.Cl.Cl
InChIKey: OZYYBMCSKNUNBY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.5, ALogP 2.45, HBA 7, HBD 0, PSA 87.92, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCN1CCC(C2CCNCC2)CC1.Cl.Cl
InChIKey: MFYKDZRNHYCNQI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 350.64, ALogP 6.01, HBA 2, HBD 1, PSA 15.27, QED 0.41
Compound (SMILES): Cl.Cl.Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: ZBSZWEYIIGLGSX-RDRKJGRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opioid receptor using [3H]DAMGO
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 448.56, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): Cl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: CZDNPWMSHFOKPC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.43, ALogP 3.26, HBA 4, HBD 0, PSA 60.23, QED 0.72