lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N/C(=N\CCC(O)(c1ccc(F)cc1)c1ccccn1)NCCCc1c[nH]cn1
InChIKey: ZOILEKQURKOEQC-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 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 396.47, ALogP 2.11, HBA 4, HBD 4, PSA 112.21, QED 0.25
Compound (SMILES): CC(c1cc2ccsc2s1)N(O)C(N)=O
InChIKey: MPKUBEKKAWQRAF-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 242.32, ALogP 2.79, HBA 4, HBD 2, PSA 66.56, QED 0.63
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1CC(O)CO
InChIKey: ORVBHEPUEWLODK-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 385.42, ALogP 3.03, HBA 4, HBD 4, PSA 90.28, QED 0.38
Compound (SMILES): Cc1ccc(/C=C/C(C)N(O)C(N)=O)o1
InChIKey: AIUMBEQUTVLBBS-HWKANZROSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 210.23, ALogP 1.76, HBA 3, HBD 2, PSA 79.7, QED 0.59
Compound (SMILES): Cc1ccc(/C=C/CN(O)C(N)=O)o1
InChIKey: IYXXVVRCYVZFNU-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 196.21, ALogP 1.37, HBA 3, HBD 2, PSA 79.7, QED 0.57
Compound (SMILES): CN1Cc2c(c3c4ccccc4n(C)c3c3c2c2ccccc2n3CCC#N)C1=O
InChIKey: ONNADZZVJAPZJC-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.46, ALogP 4.94, HBA 4, HBD 0, PSA 53.96, QED 0.43
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1cccc2ccccc12)C(=O)O)C(=O)O
InChIKey: SMOYAGNGDQVXBT-XSXXPSGLSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 313.35, ALogP 2.75, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@@H](CCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LSWNJMISCWEBER-OXWDOHASSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 896.11, ALogP 1.32, HBA 8, HBD 9, PSA 275.1, QED 0.09
Compound (SMILES): NCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCc1c[nH]c2ccccc12
InChIKey: NRTXUUJLLCMDIZ-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 475.59, ALogP 3.77, HBA 4, HBD 5, PSA 125.03, QED 0.2
Compound (SMILES): CC(=O)OCC1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: HJKKWIJTYBPLCJ-WUJWULDRSA-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 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 281.78, ALogP 2.94, HBA 3, HBD 0, PSA 29.54, QED 0.8
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)CC(O)CO)OC1=O
InChIKey: IVWGTWKTJPINNF-RRRYISNWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 715.85, ALogP 0.71, HBA 10, HBD 7, PSA 218.68, QED 0.11
Compound (SMILES): COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: SLRARJLWNSLZEQ-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 333.34, ALogP 1.03, HBA 4, HBD 4, PSA 120.52, QED 0.6
Compound (SMILES): O=C1C2CCCN2C(=O)CN1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: IBBDKVXHADYTFU-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 438.49, ALogP 2.44, HBA 4, HBD 0, PSA 47.1, QED 0.64
Compound (SMILES): CCCNC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC3C2=O)CC1
InChIKey: FCJKFSYFNPRAFL-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 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 455.6, ALogP 1.56, HBA 5, HBD 1, PSA 76.2, QED 0.57
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccc(F)cc1)c1cccnc1
InChIKey: KTMAFZLSQIGBSH-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 380.47, ALogP 3.21, HBA 3, HBD 4, PSA 89.48, QED 0.26
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: YLDKSXXXIVZVJZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 325.37, ALogP 4.21, HBA 2, HBD 2, PSA 49.82, QED 0.44
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCC(c1ccccc1)c1ccccn1
InChIKey: WKLTVXMCIFNAPZ-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 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 348.45, ALogP 2.68, HBA 3, HBD 4, PSA 89.48, QED 0.29
Compound (SMILES): COc1ccc2oc(C(C)N(O)C(N)=O)cc2c1
InChIKey: RHVLJIBGJYGCLW-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 250.25, ALogP 2.27, HBA 4, HBD 2, PSA 88.93, QED 0.65
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CC(F)F)c4c21)CNC3=O
InChIKey: SEAHSSUYMJWMKY-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 389.4, ALogP 4.95, HBA 3, HBD 1, PSA 38.96, QED 0.46
Compound (SMILES): CC(c1cc2cc(Cl)ccc2o1)N(O)C(N)=O
InChIKey: BPZSEQWLJDZAQC-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 254.67, ALogP 2.92, HBA 3, HBD 2, PSA 79.7, QED 0.64
Compound (SMILES): NC(=O)N(O)C/C=C/c1ccco1
InChIKey: VKNVWAUHEHVVGH-HNQUOIGGSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 182.18, ALogP 1.06, HBA 3, HBD 2, PSA 79.7, QED 0.54
Compound (SMILES): Cc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1
InChIKey: XTGCHIIKJWMWQR-XDYXTIEYSA-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 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 277.32, ALogP 1.9, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): N#CCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: OYIIOLJNSPALSW-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 364.41, ALogP 4.59, HBA 3, HBD 2, PSA 73.61, QED 0.48
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(OC(F)(F)F)cc1)C(=O)O)C(=O)O
InChIKey: HBIISIAARBTBHY-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 347.29, ALogP 2.49, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O
InChIKey: BULGXLRXTZIIKZ-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 308.29, ALogP 1.5, HBA 5, HBD 3, PSA 143.76, QED 0.49
Compound (SMILES): CC(=O)N(O)C(C)c1ccc(Oc2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: DLOVDSOVVJUWDH-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 359.43, ALogP 5.35, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): O=C(O)[C@H]1C[C@H](NC(=O)N2CCc3ccccc32)c2c(Cl)cc(Cl)cc2N1
InChIKey: DVRSJXGXYYNCGL-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.27, ALogP 4.08, HBA 3, HBD 3, PSA 81.67, QED 0.7
Compound (SMILES): O=C(O)[C@H]1C[C@H](N2Cc3ccccc3NC2=O)c2c(Cl)cc(Cl)cc2N1
InChIKey: CQWYXNOVMPOVBX-CABCVRRESA-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 392.24, ALogP 4.35, HBA 3, HBD 3, PSA 81.67, QED 0.71
Compound (SMILES): NC(=O)CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: WRBSKZVVLIIMOI-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 382.42, ALogP 3.55, HBA 3, HBD 3, PSA 92.91, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCCN=[N+]=[N-])c4c21)CNC3=O
InChIKey: GJPZPZPQXAXBDQ-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.47, ALogP 5.38, HBA 4, HBD 1, PSA 87.72, QED 0.18
Compound (SMILES): N[C@@H](C[C@@H](CC#Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: WJHKVWNKYRFLBD-NEPJUHHUSA-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 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 261.28, ALogP 0.93, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): NCCCCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
InChIKey: IGMCDZMFXYOHGY-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 390.44, ALogP 1.14, HBA 5, HBD 5, PSA 146.54, QED 0.36
Compound (SMILES): N=C(NC/C=C(\c1ccc(F)cc1)c1ccccn1)NCCCc1c[nH]cn1
InChIKey: FZGVIVHYTULKOJ-VXLYETTFSA-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 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 378.46, ALogP 3.12, HBA 3, HBD 4, PSA 89.48, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(I)c21
InChIKey: HPXXOXBPGZRXLF-UONOGXRCSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.68, ALogP 4.08, HBA 3, HBD 4, PSA 90.46, QED 0.51
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1cc(F)cc(F)c1)c1ccccn1
InChIKey: AWNVXDSGXRUHRY-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 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 398.46, ALogP 3.35, HBA 3, HBD 4, PSA 89.48, QED 0.25
Compound (SMILES): CC(c1cc2ccccc2o1)N(O)C(N)=O
InChIKey: HZBNCXPGQZKMRB-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 220.23, ALogP 2.26, HBA 3, HBD 2, PSA 79.7, QED 0.6
Compound (SMILES): NC(=O)N(O)C/C=C/c1ccoc1
InChIKey: OSVNFJUYRSWWPT-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 182.18, ALogP 1.06, HBA 3, HBD 2, PSA 79.7, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: YTQNBLLXFMVGGN-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.46, ALogP 5.08, HBA 4, HBD 1, PSA 62.75, QED 0.47
Compound (SMILES): O=C(O)CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: VSIOBOPKCYGOGD-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 383.41, ALogP 4.15, HBA 3, HBD 3, PSA 87.12, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: VNKDGKWRTWDGPW-BKTLRGHCSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 882.08, ALogP 0.93, HBA 8, HBD 9, PSA 275.1, QED 0.09
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)CCOCOC)OC1=O
InChIKey: YLUIODVEQWMRRU-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 729.88, ALogP 1.98, HBA 10, HBD 5, PSA 196.68, QED 0.1
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)CCOCOC)Cc2ccccc2)OC1=O
InChIKey: BLTYAQBLWIMBHV-QCZWDIFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 698.86, ALogP 2.42, HBA 9, HBD 4, PSA 175.42, QED 0.12
Compound (SMILES): CN(C)C1CCC2(C)CC1(CO)Cc1ccc(O)cc12
InChIKey: DYPNTTBEDJXBAY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 275.39, ALogP 2.3, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): O=C(Nc1cccc2ccccc12)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: VAPNFIVZIJNPFO-ZWKOTPCHSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to N-methyl-D-aspartate glutamate receptor from rat cortical membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.29, ALogP 5.28, HBA 3, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): N/C(=N\CCC(c1cccc([N+](=O)[O-])c1)c1ccccn1)NCCCc1c[nH]cn1
InChIKey: GXPSTMRVFIQFSJ-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 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 407.48, ALogP 2.77, HBA 5, HBD 3, PSA 135.12, QED 0.16
Compound (SMILES): Cn1c(CN(O)C(N)=O)nc2ccccc21
InChIKey: DJHSKRGOADBAQC-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 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 220.23, ALogP 0.84, HBA 4, HBD 2, PSA 84.38, QED 0.58
Compound (SMILES): NC(=O)N(O)Cc1ccc(Sc2ccc(Cl)cc2)s1
InChIKey: IQAYUHJVEJQQKN-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 314.82, ALogP 3.82, HBA 4, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): NC(N)=NCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CNC1=O
InChIKey: VVQNNLDBIZYQRT-WXSCBCFWSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 > 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 811.99, ALogP -0.03, HBA 8, HBD 9, PSA 272.02, QED 0.09
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)ncc2Br)cc1
InChIKey: YMPWYIHAVYUJEK-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human TrkB expressed in Sf9 cells by homogeneous time-resolved fluorescence technology
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 415.25, ALogP 4.43, HBA 6, HBD 3, PSA 96.37, QED 0.55
Compound (SMILES): CCCCOc1ccccc1N1CCN(CCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIKey: DVRNXWWEJYCBOC-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 442.6, ALogP 2.6, HBA 5, HBD 0, PSA 56.33, QED 0.55
Compound (SMILES): COc1ccc(OC)c2c1C[C@@H]1c3c(cccc3-2)CCN1C
InChIKey: DYMYTLRHYCZMTM-OAHLLOKOSA-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cc1cc(C)c2c(c1)N[C@@H](C(=O)O)C[C@@H]2NC(=O)Cc1ccccc1
InChIKey: LTOXISCDWWLMGR-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 338.41, ALogP 2.97, HBA 3, HBD 3, PSA 78.43, QED 0.8
Compound (SMILES): CC(c1nc2ccccc2s1)N(O)C(N)=O
InChIKey: WMWPVPCFNRZCQH-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 237.28, ALogP 2.13, HBA 4, HBD 2, PSA 79.45, QED 0.62
Compound (SMILES): NC(=O)N(O)Cc1sccc1Oc1ccccc1
InChIKey: YVYHORUBTLSHQS-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 264.31, ALogP 2.81, HBA 4, HBD 2, PSA 75.79, QED 0.66
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): NC(N)=NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCNC1=O
InChIKey: KWGUJHWVTUTXTJ-GNBZLLLQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 > 56.23 nM (pChEMBL 7.25)
Descriptors: MW 840.04, ALogP 0.75, HBA 8, HBD 9, PSA 272.02, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CNC(=O)[C@@H](CCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CDFLGDRVBOZIAS-QXXPMLATSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 854.03, ALogP 0.15, HBA 8, HBD 9, PSA 275.1, QED 0.09
Compound (SMILES): CC(c1ccccc1-c1cccc2ccccc12)N(O)C(N)=O
InChIKey: ZFJNSBGGJSQMAB-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 306.37, ALogP 4.34, HBA 2, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): CC(c1cccc(Oc2ccccc2)c1)N(O)C(N)=O
InChIKey: KCVRPQFSQBKQLL-UHFFFAOYSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 272.3, ALogP 3.31, HBA 3, HBD 2, PSA 75.79, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-]
InChIKey: GYTDPDSEJRDDCB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.33, ALogP 1.51, HBA 4, HBD 1, PSA 90.18, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-]
InChIKey: OKQZOGAYHQQAJX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.31, ALogP 1.11, HBA 4, HBD 1, PSA 90.18, QED 0.68
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(Cl)[n+]([O-])c1
InChIKey: PVKNFEVXYDPTDR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human CXCR2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 280.69, ALogP 2.04, HBA 2, HBD 1, PSA 56.04, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)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: BFCFDUDISIBVNN-BVXMOABCSA-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1663.95
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)CCO)Cc2ccccc2)OC1=O
InChIKey: XRWIXYJMRXSNIB-GXPIJPPGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 654.81, ALogP 1.79, HBA 8, HBD 5, PSA 177.19, QED 0.17
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)N2C[C@@H](O)[C@@H](O)C2)OC1=O
InChIKey: QDIKJNAKIBUDPQ-XJHZBCOISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 713.83, ALogP 0.46, HBA 10, HBD 7, PSA 218.68, QED 0.14
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)CCOC)Cc2ccccc2)OC1=O
InChIKey: BGSKVEJIUFEIND-BQBSFFJSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 668.84, ALogP 2.45, HBA 8, HBD 4, PSA 166.19, QED 0.19
Compound (SMILES): O=C(O)[C@H]1C[C@H](NCc2ccccc2)c2c(Cl)cc(Cl)cc2N1
InChIKey: IHFOCHGLNDPRAQ-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 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 351.23, ALogP 4.09, HBA 3, HBD 3, PSA 61.36, QED 0.78
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(Br)c2)CC1
InChIKey: FLFUCNSCWFDBOS-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.34, ALogP 2.39, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): Cc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: UAFQQJVDGPMBPO-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 370.5, ALogP 2.32, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): Cc1ccc(CN(O)C(N)=O)o1
InChIKey: HJZQMZFSCGWETN-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 170.17, ALogP 0.86, HBA 3, HBD 2, PSA 79.7, QED 0.51
Compound (SMILES): CC(c1ccc(COCc2ccccc2)o1)N(O)C(N)=O
InChIKey: LVMYDBXPMONGHK-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 290.32, ALogP 2.83, HBA 4, HBD 2, PSA 88.93, QED 0.63
Compound (SMILES): CCOCc1ccc(C(C)N(O)C(N)=O)o1
InChIKey: SGRFNQXXXLNXIM-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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 228.25, ALogP 1.65, HBA 4, HBD 2, PSA 88.93, QED 0.59
Compound (SMILES): CC(c1cn(C)c2ccccc12)N(O)C(N)=O
InChIKey: LENVEWKCVMWJDA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 233.27, ALogP 2.01, HBA 3, HBD 2, PSA 71.49, QED 0.61
Compound (SMILES): CC(c1cc2ccccc2n1C)N(O)C(N)=O
InChIKey: RWYJZLHQTSAZEC-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 233.27, ALogP 2.01, HBA 3, HBD 2, PSA 71.49, QED 0.61
Compound (SMILES): NC(=O)N(O)Cc1ccc(Oc2ccccc2)s1
InChIKey: IUEBIZIPTWVQMY-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 264.31, ALogP 2.81, HBA 4, HBD 2, PSA 75.79, QED 0.66
Compound (SMILES): NC(=O)N(O)Cc1cc(Oc2ccccc2)cs1
InChIKey: AAZVFXQWZITMOB-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 264.31, ALogP 2.81, HBA 4, HBD 2, PSA 75.79, QED 0.66
Compound (SMILES): CC(c1ccc(OCc2ccccc2)cc1)N(O)C(=O)c1ccccc1
InChIKey: OLPFVKSFFVYYIY-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 347.41, ALogP 4.86, HBA 3, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1
InChIKey: ZINHHWKDUGUJCP-KTTDLOKESA-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 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 293.32, ALogP 1.6, HBA 4, HBD 3, PSA 109.85, QED 0.67
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](OCOCCOC)[C@H](OCOCCOC)C2)Cc2ccccc2)OC1=O
InChIKey: LRHAWEOLBYPKLR-BJKCDDIJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 859.03, ALogP 2.2, HBA 13, HBD 4, PSA 212.34, QED 0.08
Compound (SMILES): COc1ccc(CN(CCCOc2cccc(C(N)=O)c2)CC(c2ccccc2)c2ccccc2)cc1OC
InChIKey: UFEIGDKXCLHAPU-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 524.66, ALogP 5.91, HBA 5, HBD 1, PSA 74.02, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIKey: SCDJWHCTLZJPMP-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 400.52, ALogP 1.43, HBA 5, HBD 0, PSA 56.33, QED 0.72
Compound (SMILES): O=C(O)[C@H]1C[C@H](N2CCN(c3ccccc3)C2=O)c2c(Cl)cc(Cl)cc2N1
InChIKey: MCDUTXFQVFQCEV-CVEARBPZSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.27, ALogP 4.25, HBA 3, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CC(C)C(=O)Nc1cccc(N2CCN(CCCN3CC(=O)N4CCCC4C3=O)CC2)c1
InChIKey: MUECEXHMGCXDKA-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 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 441.58, ALogP 1.63, HBA 5, HBD 1, PSA 76.2, QED 0.7
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccccn1)c1ccc(Cl)cc1Cl
InChIKey: XRPIJWCQNWUHIE-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 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 431.37, ALogP 4.38, HBA 3, HBD 4, PSA 89.48, QED 0.23
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1cc(Cl)cc(Cl)c1)c1ccccn1
InChIKey: IKUJLRABEABAKF-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 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 431.37, ALogP 4.38, HBA 3, HBD 4, PSA 89.48, QED 0.23
Compound (SMILES): O=C(O)[C@H]1C[C@H](N2CCCC2=O)c2c(Cl)cc(Cl)cc2N1
InChIKey: HVVGVECEQTYTJB-MNOVXSKESA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 329.18, ALogP 2.93, HBA 3, HBD 2, PSA 69.64, QED 0.88
Compound (SMILES): O=C(C[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)Nc1ccccc1
InChIKey: OYIWRENTXLJIPF-MEBBXXQBSA-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 379.24, ALogP 4.37, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): NC(=O)N(O)Cc1ccc(Sc2ccccc2)s1
InChIKey: BNPJHCGWAGKRCI-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.37, ALogP 3.17, HBA 4, HBD 2, PSA 66.56, QED 0.67
Compound (SMILES): CC(c1ccc(-c2ccccn2)o1)N(O)C(N)=O
InChIKey: ZZYYAJQBEKNROQ-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 247.25, ALogP 2.17, HBA 4, HBD 2, PSA 92.59, QED 0.64
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)N2C[C@H](OCOC)[C@H](OCOC)C2)OC1=O
InChIKey: JMMOGQZEXRYUGA-AZLCARDZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.5
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 801.94, ALogP 1.72, HBA 12, HBD 5, PSA 215.14, QED 0.11
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccccc1Cl)C(=O)O)C(=O)O
InChIKey: XKKGRODPPCESPG-PEWKINPCSA-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 297.74, ALogP 2.25, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): CC(c1ccc(-c2ccccc2)o1)N(O)C(N)=O
InChIKey: ANWBRNBFWNTBRG-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 246.27, ALogP 2.78, HBA 3, HBD 2, PSA 79.7, QED 0.65
Compound (SMILES): Cc1ccc(C(C)N(O)C(N)=O)o1
InChIKey: NPEPKUYRLBWTCB-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 184.19, ALogP 1.42, HBA 3, HBD 2, PSA 79.7, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cnc4ccccc4c3)cs2)cc1
InChIKey: DKIKWFPJWNCAOP-YTTGMZPUSA-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 607.76, ALogP 6.09, HBA 8, HBD 3, PSA 117.1, QED 0.15
Compound (SMILES): Cc1cc(C(C)N(O)C(N)=O)co1
InChIKey: LULRLPUMBHDNSB-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 184.19, ALogP 1.42, HBA 3, HBD 2, PSA 79.7, QED 0.54
Compound (SMILES): CC(c1cc2cc(F)ccc2s1)N(O)C(N)=O
InChIKey: GQBYORHBDRICMD-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 254.29, ALogP 2.87, HBA 3, HBD 2, PSA 66.56, QED 0.64
Compound (SMILES): CCCOC(=O)c1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: PJNVZRIKRVAABG-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.56, ALogP 2.58, HBA 6, HBD 0, PSA 73.4, QED 0.46
Compound (SMILES): Cc1nc(C(=O)O)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2
InChIKey: NLTAFDGDIRUKLW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Compound was tested in vitro for inhibitory activity against human Angiotensin II receptor in cultured preadipocytes
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 441.45, ALogP 2.81, HBA 7, HBD 2, PSA 137.85, QED 0.48
Compound (SMILES): CCCn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3
InChIKey: JWKXCNVBQKKSDL-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.45, ALogP 5.09, HBA 3, HBD 1, PSA 38.96, QED 0.46
Compound (SMILES): CC(=O)N(O)C(C)c1ccc(OCc2ccccc2)cc1
InChIKey: FSUFUKQWXOFBDQ-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 285.34, ALogP 3.56, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCCCOc1ccc(CCN(O)C(C)=O)cc1
InChIKey: RSIRZYRMOYIWHR-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 251.33, ALogP 2.65, HBA 3, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: VNKDGKWRTWDGPW-WYLITWLFSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 > 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 882.08, ALogP 0.93, HBA 8, HBD 9, PSA 275.1, QED 0.09
Compound (SMILES): NC(N)=NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CNC1=O
InChIKey: VVQNNLDBIZYQRT-NPICMPDBSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 > 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 811.99, ALogP -0.03, HBA 8, HBD 9, PSA 272.02, QED 0.09
Compound (SMILES): COc1cccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)c1
InChIKey: VLNSKCZZXBILMA-JRHXIVCJSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 293.32, ALogP 1.6, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): COc1ccc(CN(CCCOc2cccc(CC(N)=O)c2)CC(c2ccccc2)c2ccccc2)cc1
InChIKey: ZMEAEUNNMHQAJK-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.66, ALogP 5.83, HBA 4, HBD 1, PSA 64.79, QED 0.22
Compound (SMILES): NC(N)=NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCNC1=O
InChIKey: IEXRHDKZVHQERQ-OFTILJDBSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 826.02, ALogP 0.36, HBA 8, HBD 9, PSA 272.02, QED 0.1
Compound (SMILES): COc1ccc(CN(CCCOc2cccc(CC(N)=O)c2)CC(c2ccccc2)c2ccccc2)c(OC)c1
InChIKey: XMZKYVTYJKSJKG-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 538.69, ALogP 5.83, HBA 5, HBD 1, PSA 74.02, QED 0.19
Compound (SMILES): O=C(O)[C@H]1C[C@H](N2Cc3ccccc3CC2=O)c2c(Cl)cc(Cl)cc2N1
InChIKey: JTBZTAAONTZFHD-CVEARBPZSA-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 391.25, ALogP 3.89, HBA 3, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): O=C(O)[C@H]1C[C@H](N2C(=O)c3ccccc3C2=O)c2c(Cl)cc(Cl)cc2N1
InChIKey: USOLAPNHCRKZDZ-KGLIPLIRSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.21, ALogP 3.6, HBA 4, HBD 2, PSA 86.71, QED 0.76
Compound (SMILES): O=C(O)[C@H]1C[C@H](N2Cc3ccccc3C2=O)c2c(Cl)cc(Cl)cc2N1
InChIKey: RSCKTUMRDTWUIA-CABCVRRESA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 377.23, ALogP 3.96, HBA 3, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCCC(c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: GHJQICOITUKHSP-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.37, ALogP 4.38, HBA 3, HBD 4, PSA 89.48, QED 0.23
Compound (SMILES): CCCCc1ccc(C(C)N(O)C(N)=O)o1
InChIKey: YZFZZHNVTXWCDD-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 226.28, ALogP 2.45, HBA 3, HBD 2, PSA 79.7, QED 0.6