lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC(C#N)=Cc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]1
InChIKey: HEBQIUNCEBCMFD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Ability to displace D1 selective radioligand [3H]-SCH- 23390 in bovine striatal membrane preparations was determined
Measurement: Ki = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.84, ALogP 3.42, HBA 4, HBD 1, PSA 69.85, QED 0.86
Compound (SMILES): CCCCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: UNCCSMDIPJFYDP-BDAKNGLRSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 2376 nM (pChEMBL 5.619999885559082)
Descriptors: MW 231.29, ALogP 1.46, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KXVTWKUIWACPEZ-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 189.21, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/Cl)C(=O)O)C(=O)O
InChIKey: TZGPLLGAODQFNE-NQNGVJOPSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 221.64, ALogP 0.63, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): CCCCOc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: RQHWTFFKRYBJBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 442.6, ALogP 3.58, HBA 5, HBD 0, PSA 56.33, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(Cc2nc(Cc3ccc4ccccc4c3)cs2)cc1
InChIKey: WXNBPORPPAPHMU-DHUJRADRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 634.83, ALogP 6.54, HBA 7, HBD 3, PSA 104.21, QED 0.12
Compound (SMILES): CCCCCCCCc1csc(Cc2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: QABNYJAOJSVFTR-YTTGMZPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity (measured using [125I]iodocyanopindolol) against human Beta-1 adrenergic receptor expressed in CHO cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 606.86, ALogP 6.7, HBA 7, HBD 3, PSA 104.21, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1
InChIKey: YKAVVIHZGFUKAP-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 613.76, ALogP 5.5, HBA 8, HBD 4, PSA 133.31, QED 0.14
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: LGFUAUAKAMZTHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.48, ALogP 1.89, HBA 5, HBD 0, PSA 70.89, QED 0.56
Compound (SMILES): CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: HDYAWNAYZSXPPS-QFIPXVFZSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 407.51, ALogP 3.82, HBA 3, HBD 3, PSA 83.22, QED 0.5
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: CZOAWFCKCUQZAO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 395.94, ALogP 4.33, HBA 2, HBD 4, PSA 76.59, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)OCc1ccccc1
InChIKey: GTTXOKRFAXQYEU-VWLOTQADSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 441.53, ALogP 4.36, HBA 3, HBD 3, PSA 83.22, QED 0.36
Compound (SMILES): COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: PQHXYTHJYPQWSS-IBGZPJMESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 2.79, HBA 3, HBD 3, PSA 83.22, QED 0.6
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N2C[C@H](OCOC)[C@H](OCOC)C2)Cc2ccccc2)OC1=O
InChIKey: XDZOMKZUBUHOHZ-MSXNJZMTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 770.92, ALogP 2.16, HBA 11, HBD 4, PSA 193.88, QED 0.14
Compound (SMILES): CC(c1ccsc1)N(O)C(N)=O
InChIKey: PFMLWNKVWINRRO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 186.24, ALogP 1.58, HBA 3, HBD 2, PSA 66.56, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc4ccccc4o3)cs2)cc1
InChIKey: PVFRBOLJUSQATI-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 596.73, ALogP 6.28, HBA 8, HBD 3, PSA 117.35, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc4ccccc4s3)cs2)cc1
InChIKey: NBFWPPOLIJRMER-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 612.8, ALogP 6.75, HBA 8, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): NCCCCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: ABASYXAEVFETDU-QFIPXVFZSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 2.9, HBA 4, HBD 4, PSA 109.24, QED 0.36
Compound (SMILES): O=C(O)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: LHJULDHVGVODJF-IBGZPJMESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.44, ALogP 2.25, HBA 4, HBD 4, PSA 120.52, QED 0.43
Compound (SMILES): CC(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO
InChIKey: AJSTWDJCOSAIMU-HNNXBMFYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 1.32, HBA 4, HBD 4, PSA 103.45, QED 0.61
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(Cc1ccccc1)C2
InChIKey: LUEXTQZEWNFRIZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.92, ALogP 4.77, HBA 4, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): CCCOC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIKey: INSRCPBAHAPKAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 470.61, ALogP 2.38, HBA 6, HBD 0, PSA 73.4, QED 0.41
Compound (SMILES): COc1ccc(C(CC/N=C(\N)NCCCc2c[nH]cn2)c2ccccn2)cc1
InChIKey: NJSDMTVYWHLODK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.51, ALogP 2.87, HBA 4, HBD 3, PSA 101.21, QED 0.28
Compound (SMILES): N#CC(C#N)=Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIKey: FASYQPOSAUOTDU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Ability to displace D1 selective radioligand [3H]-SCH- 23390 in bovine striatal membrane preparations was determined
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 1, PSA 69.85, QED 0.88
Compound (SMILES): CC(=O)NCCCCCc1csc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: PFUQHECIXMHSSX-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulated increase in cAMP in CHO cells expressing human beta-3 receptor
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 607.8, ALogP 4.72, HBA 8, HBD 4, PSA 133.31, QED 0.14
Compound (SMILES): CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO
InChIKey: GIUQDKGIEHCREO-INIZCTEOSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 1.57, HBA 4, HBD 4, PSA 103.45, QED 0.58
Compound (SMILES): Cc1ccc(C(C)N(O)C(N)=O)s1
InChIKey: KOGZKDFYLMFBKB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 200.26, ALogP 1.89, HBA 3, HBD 2, PSA 66.56, QED 0.57
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)C1c2ccccc2-c2ccccc21
InChIKey: QYPYDRIJPVJFPY-VQTJNVASSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.33, ALogP 5.23, HBA 3, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): COC(=O)C1CN(C)CC[C@@H]1c1ccccc1
InChIKey: WMVXAQQBRYETCJ-PZORYLMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 binding to dopamine transporter from rat striatal membranes
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 233.31, ALogP 1.89, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)C(c1ccccc1)c1ccccc1
InChIKey: OVXZGHSODDZLJH-VQTJNVASSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 455.34, ALogP 5.25, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: MYQLWUQXVQMOCY-JKSUJKDBSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 393.27, ALogP 4.05, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccncc1)c1ccc(F)cc1
InChIKey: DMFRLJUTFJKADU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 380.47, ALogP 3.21, HBA 3, HBD 4, PSA 89.48, QED 0.26
Compound (SMILES): CC(c1ccc(Cc2ccccc2)s1)N(O)C(N)=O
InChIKey: VXOVZBJZWNRIDO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 276.36, ALogP 3.17, HBA 3, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccc(F)c(F)c1)c1ccccn1
InChIKey: ZHUPJEZTXBUHGR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 398.46, ALogP 3.35, HBA 3, HBD 4, PSA 89.48, QED 0.25
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCSC(c1ccccc1)c1ccccn1
InChIKey: VLKXHVJDQKSHGN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 394.55, ALogP 3.37, HBA 4, HBD 4, PSA 89.48, QED 0.24
Compound (SMILES): CC1=C(c2ccc(-n3ccnc3)cc2)CC(C#N)C(=O)N1
InChIKey: UEMLUAWBMUYPGO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cAMP PDE II enzyme
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 278.32, ALogP 2.26, HBA 4, HBD 1, PSA 70.71, QED 0.92
Compound (SMILES): N#CC(C#N)=Cc1ccc(CN2CCN(c3ccccc3)CC2)[nH]1
InChIKey: FMWVLGRDWGHGJV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Ability to displace D1 selective radioligand [3H]-SCH- 23390 in bovine striatal membrane preparations was determined
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 1, PSA 69.85, QED 0.88
Compound (SMILES): Cc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: PBFQNWKRAQODNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.5, ALogP 2.32, HBA 4, HBD 0, PSA 47.1, QED 0.57
Compound (SMILES): CC(c1ccc(-c2cccs2)s1)N(O)C(N)=O
InChIKey: LGHLTWATXWDXKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 268.36, ALogP 3.31, HBA 4, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): Cc1ccc(C(CC/N=C(\N)NCCCc2c[nH]cn2)c2ccccn2)cc1
InChIKey: KOBGFFQPCHDLPG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 376.51, ALogP 3.17, HBA 3, HBD 3, PSA 91.98, QED 0.3
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccccc1)c1ccccn1
InChIKey: VQDMUIMMHGPYOH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 362.48, ALogP 3.07, HBA 3, HBD 4, PSA 89.48, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)OCCc1c[nH]c2ccccc12
InChIKey: NCPPUHHFPZOIQV-QFIPXVFZSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 2.64, HBA 4, HBD 5, PSA 119.24, QED 0.28
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCCC(c1ccc(F)cc1)c1ccccn1
InChIKey: LATRARGFEILASK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 394.5, ALogP 3.6, HBA 3, HBD 4, PSA 89.48, QED 0.24
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N(C)CCOCOCCOC)OC1=O
InChIKey: IWTUMTQOIIHVQC-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 773.93, ALogP 1.99, HBA 11, HBD 5, PSA 205.91, QED 0.08
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)C(C)C)OC1=O
InChIKey: POTCTOHRDLVUOY-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 654.81, ALogP 2.49, HBA 8, HBD 5, PSA 174.98, QED 0.18
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCN2CC(=O)N3CCCC3C2=O)CC1
InChIKey: JJNRPUOOWBAIQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 381.48, ALogP 0.9, HBA 5, HBD 0, PSA 70.89, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: MCHMSEFZIGFZBO-BZZMOAOGSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1665.88
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: NYBZRUOSBRYIDG-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.24, ALogP 3.66, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(Cc1ccccc1)c1ccc(F)cc1
InChIKey: ONAVRKQWVRBIKW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.51, ALogP 4.01, HBA 2, HBD 4, PSA 76.59, QED 0.24
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: VZJQWRAJEFEHEY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 430.38, ALogP 4.99, HBA 2, HBD 4, PSA 76.59, QED 0.22
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)OCc1ccccc1
InChIKey: ZLCDQPMGCWBOOS-IBGZPJMESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 2.11, HBA 4, HBD 4, PSA 103.45, QED 0.48
Compound (SMILES): COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO
InChIKey: OIUXUKNCDKYUST-ZDUSSCGKSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.33, ALogP 0.54, HBA 4, HBD 4, PSA 103.45, QED 0.63
Compound (SMILES): O=C(CCCc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: DBAWGZLWFPLLGA-DLBZAZTESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.3, ALogP 4.44, HBA 3, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): NCCCCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO
InChIKey: WGYIPTWJEOFZSQ-INIZCTEOSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 0.65, HBA 5, HBD 5, PSA 129.47, QED 0.4
Compound (SMILES): CC(c1ccc(/C=C/c2ccccc2)s1)N(O)C(N)=O
InChIKey: RZLWAGKCLWKSNW-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 288.37, ALogP 3.75, HBA 3, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): CC(NC(=O)N(C)O)c1cc2ccccc2s1
InChIKey: KCFWLECYMSLCCC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 250.32, ALogP 2.99, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): CC(c1cc2ccccc2s1)N(O)C(=O)C(F)(F)F
InChIKey: DYWMIYWAVMISQL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 289.28, ALogP 3.74, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): NC(=O)N(O)CC1CC1c1ccoc1
InChIKey: BNXNFRANHZTCGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 196.21, ALogP 1.15, HBA 3, HBD 2, PSA 79.7, QED 0.56
Compound (SMILES): CC(C1CC1c1ccco1)N(O)C(N)=O
InChIKey: FKTIXGGTGQFJKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 210.23, ALogP 1.54, HBA 3, HBD 2, PSA 79.7, QED 0.59
Compound (SMILES): NC(=O)N(O)CC1CC1c1ccco1
InChIKey: QKDYLEPNWGFUAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 196.21, ALogP 1.15, HBA 3, HBD 2, PSA 79.7, QED 0.56
Compound (SMILES): C=CC[C@@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: APFSBOCBNKHACW-WDSKDSINSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 187.19, ALogP 0.07, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): C=CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: APFSBOCBNKHACW-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 187.19, ALogP 0.07, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): CCCC#CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: VPNSABLBNUHHRR-BDAKNGLRSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 3606 nM (pChEMBL 5.440000057220459)
Descriptors: MW 227.26, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): C/C(=C\c1ccccc1)C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KXNAWNLNEPJGOW-HKCLJGFPSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 277.32, ALogP 1.98, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): CC(c1ccc(-c2ccccn2)s1)N(O)C(N)=O
InChIKey: XASWLDFYCYSTDV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 263.32, ALogP 2.64, HBA 4, HBD 2, PSA 79.45, QED 0.66
Compound (SMILES): CC(c1ccc(-c2ccccc2)s1)N(O)C(N)=O
InChIKey: MDNYBMLOOGWOAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.33, ALogP 3.25, HBA 3, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): CC(C(=O)N(C)O)c1cc2ccccc2s1
InChIKey: OMJZYOLFVJFQMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 235.31, ALogP 2.85, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CC(=O)N(O)C(C)c1cc2ccccc2s1
InChIKey: QHXPDZPAJHZYNT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 235.31, ALogP 3.2, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCCC(c1ccccc1)c1ccccn1
InChIKey: RTQSRKZAHAZDBL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.51, ALogP 3.46, HBA 3, HBD 4, PSA 89.48, QED 0.25
Compound (SMILES): NC(=O)N(O)C/C=C/c1ccsc1
InChIKey: ZBIXBOYBNVVYBL-OWOJBTEDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 198.25, ALogP 1.53, HBA 3, HBD 2, PSA 66.56, QED 0.57
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCCN(C(C)C)C(C)C)NC(=O)C(C)(C)C
InChIKey: OTFJREXZRFMEJS-CYPLVWSNSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against the membrane neutral magnesium-dependent Sphingomyelinase (N-SMase) using rat brain microsomes as the enzyme source
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 553.87, ALogP 6.98, HBA 5, HBD 3, PSA 90.9, QED 0.1
Compound (SMILES): O=C(CN[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)Nc1ccccc1
InChIKey: NAQMVCHOBISLEV-DZGCQCFKSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 394.26, ALogP 3.53, HBA 4, HBD 4, PSA 90.46, QED 0.62
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2CCOCC2)OC1=O
InChIKey: IYYVLVVSDIAVNT-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 697.83, ALogP 1.76, HBA 9, HBD 5, PSA 187.45, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1c(OC)ccc(OC)c1-3
InChIKey: VOWGXLROCIXGGB-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of compound against 5-hydroxytryptamine 1A receptor binding site using radioligand [3H]8-OH-DPAT
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 323.44, ALogP 4.24, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1ccsc1CN(O)C(N)=O
InChIKey: VTZSNBXHPCCGMA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 186.24, ALogP 1.33, HBA 3, HBD 2, PSA 66.56, QED 0.54
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccccc1)c1ccc(F)cc1
InChIKey: HRJKYGAMOZFSGI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.48, ALogP 3.82, HBA 2, HBD 4, PSA 76.59, QED 0.26
Compound (SMILES): N#CC(C#N)=Cc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c[nH]1
InChIKey: LGXAESURRIWEJV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Ability to displace D1 selective radioligand [3H]-SCH- 23390 in bovine striatal membrane preparations was determined
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 351.84, ALogP 3.42, HBA 4, HBD 1, PSA 69.85, QED 0.86
Compound (SMILES): N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: XXPHIHDDXCFWMS-AWEZNQCLSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Inhibition of human LAT1 expressed in HEK cells assessed as reduction in uptake of [3H]-gabapentin after 3 mins by scintillation counting based cis-inhibition assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 241.29, ALogP 2.31, HBA 2, HBD 2, PSA 63.32, QED 0.86
Compound (SMILES): CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCN
InChIKey: IIPVMVJYCSYFEH-IBGZPJMESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 2.71, HBA 4, HBD 4, PSA 109.24, QED 0.44
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: OMDXSCVBMWCLNN-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 413.69, ALogP 4.32, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIKey: CBQIALPYICPTEX-JKSUJKDBSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 409.27, ALogP 3.67, HBA 4, HBD 3, PSA 87.66, QED 0.7
Compound (SMILES): CCCOC(=O)c1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: MMIYSPOBJUOORI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 442.56, ALogP 2.58, HBA 6, HBD 0, PSA 73.4, QED 0.33
Compound (SMILES): Cc1ccc(CC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIKey: HDKVRCMROTVGSY-JKSUJKDBSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 393.27, ALogP 3.97, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): NC(=O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: ZVWVNNYZOBNFFJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Ligand-dependent recruitment of steroid receptor co-activator 1 (SRC1) to Liver X receptor-alpha
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 581.08, ALogP 7.49, HBA 3, HBD 1, PSA 55.56, QED 0.17
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3
InChIKey: SUEMEPLCFVXWCH-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: In vitro for inhibitory activity against cAMP-dependent protein kinase from bovine heart (A-kinase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 4.22, HBA 3, HBD 1, PSA 38.96, QED 0.45
Compound (SMILES): CC(/C=C/c1ccsc1)N(O)C(N)=O
InChIKey: HUOWWDPTVRQXSL-NSCUHMNNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 212.27, ALogP 1.92, HBA 3, HBD 2, PSA 66.56, QED 0.59
Compound (SMILES): CCn1c2ccccc2c2c3c(c4c5ccccc5n(CC)c4c21)C(=O)NC3
InChIKey: SBFVKANENMMCOE-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: In vitro for inhibitory activity against cAMP-dependent protein kinase from bovine heart (A-kinase)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 5.19, HBA 3, HBD 1, PSA 38.96, QED 0.46
Compound (SMILES): NC(=O)N(O)C/C=C/c1ccc(-c2ccccc2)o1
InChIKey: LEXWFVJWXZBMPB-QPJJXVBHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 258.28, ALogP 2.73, HBA 3, HBD 2, PSA 79.7, QED 0.65
Compound (SMILES): CC(C)=CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: YQLVVDPAYJAXJG-SFYZADRCSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 215.25, ALogP 0.85, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): NCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: ULROJUVPZZTQRJ-QFIPXVFZSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 3.25, HBA 4, HBD 4, PSA 109.24, QED 0.36
Compound (SMILES): Cc1ccc(C(O)(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)c2ccc(C)cc2)cc1
InChIKey: FJFCVNFWRHPKPL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity towards cloned human Alpha-1A adrenergic receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.67, ALogP 4.91, HBA 4, HBD 2, PSA 76.36, QED 0.44
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccccn1)c1cccs1
InChIKey: IBNXHHGKQLJEJQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 368.51, ALogP 3.13, HBA 4, HBD 4, PSA 89.48, QED 0.27
Compound (SMILES): CN(CCC(c1ccc(F)cc1)c1ccccn1)C(=N)NCCCc1c[nH]cn1
InChIKey: XDYYMCKSTZXZBK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.5, ALogP 3.55, HBA 3, HBD 3, PSA 80.69, QED 0.29
Compound (SMILES): Cc1ccsc1C(C)N(O)C(N)=O
InChIKey: JUNFOLSZQSXWLH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 200.26, ALogP 1.89, HBA 3, HBD 2, PSA 66.56, QED 0.57
Compound (SMILES): Cc1cc(C(C)N(O)C(N)=O)c(C)s1
InChIKey: RVEUAFACUNFOMT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 214.29, ALogP 2.2, HBA 3, HBD 2, PSA 66.56, QED 0.59
Compound (SMILES): NC(=O)N(O)Cc1ccc2ccccc2n1
InChIKey: BUQJVMVAZQQIIH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 217.23, ALogP 1.5, HBA 3, HBD 2, PSA 79.45, QED 0.59
Compound (SMILES): CC(=O)NCCCCCCNC(C)=O
InChIKey: BNQSTAOJRULKNX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 200.28, ALogP 0.82, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): NC(=O)N(O)Cc1cccc2c1oc1ccccc12
InChIKey: GQRHYEOVAPBDTF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 256.26, ALogP 2.86, HBA 3, HBD 2, PSA 79.7, QED 0.55
Compound (SMILES): O=C(O)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO
InChIKey: GXJKVZSLLCJJQR-ZDUSSCGKSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.34, ALogP 0, HBA 5, HBD 5, PSA 140.75, QED 0.45
Compound (SMILES): CC(/C=C/c1ccoc1)N(O)C(N)=O
InChIKey: QMLMIGBLKKLTJR-NSCUHMNNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 196.21, ALogP 1.45, HBA 3, HBD 2, PSA 79.7, QED 0.57
Compound (SMILES): CC(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCN
InChIKey: BBZPDNDUWIDPAR-SFHVURJKSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 2.46, HBA 4, HBD 4, PSA 109.24, QED 0.48
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1)C(=O)O)C(=O)O
InChIKey: OGVMNJLNYPBQAR-QNDCKANFSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 331.29, ALogP 2.61, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): Cc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIKey: ACBRSXOTZHFOPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 398.55, ALogP 2.12, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N(C)CCOCOCCOC)Cc2ccccc2)OC1=O
InChIKey: JZRFAIHFMIECQR-AJISXOSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 742.91, ALogP 2.44, HBA 10, HBD 4, PSA 184.65, QED 0.1
Compound (SMILES): O=C(Cc1ccc(O)cc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: LWUVTCGISHTDRW-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.24, ALogP 3.37, HBA 4, HBD 4, PSA 98.66, QED 0.64
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccccn1)c1ccccn1
InChIKey: CMSZOWPXGMMYQG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 363.47, ALogP 2.47, HBA 4, HBD 4, PSA 102.37, QED 0.27
Compound (SMILES): CC(c1cccs1)N(O)C(N)=O
InChIKey: AJJJJDIJBDNKBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 186.24, ALogP 1.58, HBA 3, HBD 2, PSA 66.56, QED 0.54
Compound (SMILES): CC(c1ccc(CC(=O)NCc2ccccc2)o1)N(O)C(N)=O
InChIKey: ABUXVEJMBFYGNK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase on rat basophil leukemia cell line lysate (RBL-1 2H3 subline) by measuring 5-HETE production
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.35, ALogP 1.97, HBA 4, HBD 3, PSA 108.8, QED 0.56
Compound (SMILES): CC(/C=C/c1ccco1)N(O)C(N)=O
InChIKey: YQJQAHKVGNEMLM-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase (5-LO) measured as LTB4 production in human whole blood stimulated with calcium ionophore (A23187).
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 196.21, ALogP 1.45, HBA 3, HBD 2, PSA 79.7, QED 0.57
Compound (SMILES): CCCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: BKBDKDBPUAZQBT-SFYZADRCSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 217.26, ALogP 1.07, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CCCCOc1ccc(CCCN(O)C(C)=O)cc1
InChIKey: MHWTZCUZHQXROW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 265.35, ALogP 3.04, HBA 3, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): CC(=O)N(O)CCOc1ccc(C(C)Oc2ccccc2)cc1
InChIKey: DABMESGOUWPKJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase from RBL-1 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 315.37, ALogP 3.44, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(I)cc(Cl)c21
InChIKey: PIFYHAKCJMSHQR-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 470.69, ALogP 3.61, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(I)c21
InChIKey: NKAVPXODPGTOEN-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.69, ALogP 3.61, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): N=C(N)NCCC(c1ccc(F)cc1)c1ccccn1
InChIKey: KIKDYOMNMIMECQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor against histamine in isolated ileum of guinea pig.
Measurement: Kd = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 272.33, ALogP 2.23, HBA 2, HBD 3, PSA 74.79, QED 0.58