lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(Cc2ccc3[nH]cc([C@H]4C[C@H](N(C)C)C4)c3c2)n[nH]1
InChIKey: PASVZMRRFAPOKE-HDJSIYSDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 309.42, ALogP 2.99, HBA 3, HBD 2, PSA 60.6, QED 0.78
Compound (SMILES): Nc1[nH]ccc2nc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3=O)cc1-2
InChIKey: FMTDDSTZJAFGJG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 475.98, ALogP 3, HBA 6, HBD 2, PSA 112.39, QED 0.47
Compound (SMILES): Nc1nc(O)c2c(n1)N(Cc1cccs1)CN2
InChIKey: UPNZQUYQZWHTQQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 1 mM phosphate
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 249.3, ALogP 1.22, HBA 7, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): NC1=NC(=O)C2NC=C(Cc3ccsc3)C2N1
InChIKey: NYWACLHMKOAZOP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 1 mM phosphate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 248.31, ALogP -0.04, HBA 5, HBD 3, PSA 79.51, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: FEUQZNJJBAXHIW-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 428.58, ALogP 4.14, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CN(C)[C@@H]1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)C1
InChIKey: ARDRZCADVURIHZ-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.47, ALogP 4.15, HBA 4, HBD 0, PSA 43.41, QED 0.69
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=S
InChIKey: NTWQJLVMCMGYFX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.29, ALogP 0.14, HBA 6, HBD 1, PSA 121.06, QED 0.35
Compound (SMILES): Cc1noc(-c2ccc3[nH]cc([C@H]4C[C@H](N(C)C)C4)c3c2)n1
InChIKey: HEQLIAISDLRAIG-JOCQHMNTSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 296.37, ALogP 3.33, HBA 4, HBD 1, PSA 57.95, QED 0.81
Compound (SMILES): CN(C)[C@H]1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)C1
InChIKey: ARDRZCADVURIHZ-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 359.47, ALogP 4.15, HBA 4, HBD 0, PSA 43.41, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@@H]4CO)cc3c2)cc1
InChIKey: JFCPJZQAWZEYPU-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 346.43, ALogP 3.97, HBA 4, HBD 1, PSA 60.4, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@H]4CO)cc3c2)cc1
InChIKey: JFCPJZQAWZEYPU-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 346.43, ALogP 3.97, HBA 4, HBD 1, PSA 60.4, QED 0.76
Compound (SMILES): CCc1nc(C2CCCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: UXGHLOTWJFSCHD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 333.45, ALogP 4.36, HBA 4, HBD 0, PSA 60.17, QED 0.83
Compound (SMILES): Nc1nc(O)c2c(n1)N(Cc1cccs1)C(N)N2
InChIKey: QBNDMLFHVRRQSV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 264.31, ALogP 0.5, HBA 8, HBD 4, PSA 113.32, QED 0.62
Compound (SMILES): CC(=O)NC1C(NC(=O)C2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)OC(CO)C(O)C1O
InChIKey: NZMATVJCLMDCAX-GYKNAASXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: In vitro functional activity towards Neurokinin NK2 receptor on isolated rabbit urinary bladder (RUB)
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 811.89, ALogP -1.15, HBA 10, HBD 10, PSA 260.31, QED 0.09
Compound (SMILES): CC(=O)NCc1ccccc1-c1ccc(COC2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: JZIHLPQBKBILMV-NPBBFKMKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 548.72, ALogP 5.72, HBA 5, HBD 2, PSA 88.1, QED 0.31
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)OC(C)C
InChIKey: LAQXJGUAIIHFMN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from human
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 649.79, ALogP 2.54, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3ccncc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: YBCQOWWJDRETOA-PCFKBGPBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.66, ALogP 4.97, HBA 6, HBD 2, PSA 92.12, QED 0.39
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(C(N)=O)cc32)C1
InChIKey: WHLKSQOCYRUNEX-XYPYZODXSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 257.34, ALogP 2.07, HBA 2, HBD 2, PSA 62.12, QED 0.88
Compound (SMILES): O=C(N[C@H]1CN2CCC1C2)c1cnn2ccccc12
InChIKey: YPFOPHUKMXFHIG-KFJBMODSSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 256.31, ALogP 0.77, HBA 4, HBD 1, PSA 49.64, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CN2CCC1C2)c1cnn2ccccc12
InChIKey: YPFOPHUKMXFHIG-TVKKRMFBSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 256.31, ALogP 0.77, HBA 4, HBD 1, PSA 49.64, QED 0.86
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cnn2ccccc12
InChIKey: KMZFAEXDUQSAEU-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 270.34, ALogP 1.16, HBA 4, HBD 1, PSA 49.64, QED 0.89
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(C/C=C/CCCC#N)cc1OC2(C)C
InChIKey: PIWZORIYICBPSG-FNORWQNLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 351.49, ALogP 5.8, HBA 3, HBD 1, PSA 53.25, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C/N=C(\N)c2ccc(C(F)(F)F)cc2)c1
InChIKey: MEBWTXIADKMHNS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 306.33, ALogP 4.23, HBA 1, HBD 1, PSA 38.38, QED 0.67
Compound (SMILES): N=C(NCc1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1
InChIKey: STWLDQPTELSTDF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 346.27, ALogP 4.84, HBA 1, HBD 2, PSA 35.88, QED 0.47
Compound (SMILES): N=C(NCc1ccccc1OC(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIKey: KZHQQVQAVWJTDA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 363.17, ALogP 5.01, HBA 2, HBD 2, PSA 45.11, QED 0.59
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: WBFUEKKZEAZFII-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.62, ALogP 4.76, HBA 1, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): N=C(NCc1ccccc1C(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIKey: YGOCAMFQDLFNQK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 362.27, ALogP 4.72, HBA 2, HBD 2, PSA 45.11, QED 0.47
Compound (SMILES): CC(=O)NC1C(NC(=O)C[C@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)OC(CO)C(O)C1O
InChIKey: AZBUIEHDNPTGAM-STWJSEDVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: In vitro functional activity towards Neurokinin NK2 receptor on isolated rabbit urinary bladder (RUB)
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 825.92, ALogP -0.76, HBA 10, HBD 10, PSA 260.31, QED 0.09
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CC(N)=O)cc32)C1
InChIKey: ABNIHDGJNQLJKY-HAQNSBGRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 271.36, ALogP 2, HBA 2, HBD 2, PSA 62.12, QED 0.89
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1
InChIKey: RNEJFUFEMICGEG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 312.72, ALogP 4.47, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(OS(=O)(=O)C(F)(F)F)cccc2[C@@H]1C
InChIKey: MUVDWLPPMXZXRR-XJKSGUPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was measured at cloned mammalian dopamine D2 receptor expressed in CHO-K1 cells (using [3H]U-86170)
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.47, ALogP 4.46, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(C#N)cccc2[C@@H]1C
InChIKey: MHNYNPNSLCDEFQ-KBXCAEBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was measured from rat striatal membrane using [3H]-spiperone at D2 receptors
Measurement: Ki = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 270.42, ALogP 4.1, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): N=C(N)c1cccc(-c2noc(N)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: CXBBRHOHUBQVKY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.52, ALogP 2.77, HBA 7, HBD 5, PSA 191.18, QED 0.21
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4C)cc23)C1
InChIKey: BDAPYHMNZXWDPN-ZCYQVOJMSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 460.62, ALogP 4.16, HBA 4, HBD 1, PSA 51.81, QED 0.52
Compound (SMILES): CCCN[C@@H]1CCc2c(OS(=O)(=O)C(F)(F)F)cccc2[C@@H]1C
InChIKey: VQKRNRNICNEGLE-GXFFZTMASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was measured at cloned mammalian dopamine D2 receptor expressed in CHO-K1 cells (using [3H]U-86170)
Measurement: Ki = 2557 nM (pChEMBL 5.590000152587891)
Descriptors: MW 351.39, ALogP 3.33, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCCN[C@@H]1CCc2c(C#N)cccc2[C@@H]1C
InChIKey: CZBFFLYTWBQJJK-XHDPSFHLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was measured from rat striatal membrane using [3H]-spiperone at D2 receptors
Measurement: Ki = 16670 nM (pChEMBL 4.78000020980835)
Descriptors: MW 228.34, ALogP 2.98, HBA 2, HBD 1, PSA 35.82, QED 0.86
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1cnn3ccccc13)C2
InChIKey: OPLIAUWCJLGFEH-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 298.39, ALogP 2.08, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): C[C@@H](c1ccccc1)N(C)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1
InChIKey: QYMZFCVJJRAAID-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 442.61, ALogP 4.37, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1
InChIKey: DWFQDOFCYOGPNR-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.58, ALogP 3.8, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CC1(C)OC[C@@H](C/C=C\CCCC(=O)O)[C@@H](c2ccccc2)O1
InChIKey: NCTKBYPUWBMEBQ-CDITXYPMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Ability to inhibit U-46,619-induced contraction of isolated strips of rat aorta, which is the measure of thromboxane receptor antagonism
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 318.41, ALogP 4.33, HBA 3, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): N=C(NCc1ccccc1Cl)c1ccc(C(F)(F)F)cc1
InChIKey: JPXVJQOTUNWRNZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 312.72, ALogP 4.47, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1)c1ccccc1
InChIKey: YFFOJTGAWSVILK-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.58, ALogP 4.02, HBA 5, HBD 2, PSA 61.77, QED 0.42
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1
InChIKey: IKUAJUBZHRXQPW-PTLVVNQVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.6, ALogP 4.03, HBA 4, HBD 3, PSA 69.39, QED 0.46
Compound (SMILES): O=C1N[C@@H](Cc2ccc3[nH]cc(CCN4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1
InChIKey: DZFRWAZJFQMVAM-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 432.57, ALogP 3.47, HBA 4, HBD 3, PSA 69.39, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIKey: MIQPIUSUKVNLNT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 273.24, ALogP 2.55, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): COCc1onc(-c2cccc(C(=N)N)c2)c1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: GLMPXCWPQNWBLX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 505.56, ALogP 3.34, HBA 7, HBD 4, PSA 174.39, QED 0.21
Compound (SMILES): CNN
InChIKey: HDZGCSFEDULWCS-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: The Dissociation Constant for Gamma-amino-N-butyrate transaminase
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 46.07, ALogP -0.92, HBA 2, HBD 2, PSA 38.05, QED 0.27
Compound (SMILES): COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: CSZCUWDVIVOGJP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 507.57, ALogP 2.43, HBA 7, HBD 4, PSA 169.95, QED 0.27
Compound (SMILES): C=C1C(=O)N(CC(=O)O)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: BEVCFRPRMCYQIE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 305.25, ALogP 0.96, HBA 5, HBD 1, PSA 121.06, QED 0.37
Compound (SMILES): O=C(O)Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O
InChIKey: RQWICELTTDJODO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.77, ALogP 1.41, HBA 7, HBD 1, PSA 94.19, QED 0.77
Compound (SMILES): CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
InChIKey: WCJFBSYALHQBSK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 295.43, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CNCCc1c[nH]c2ccccc12
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 174.25, ALogP 1.93, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(Cn5cncn5)cc34)C2)cc1
InChIKey: ZSQABFNIRUWZON-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.56, ALogP 3.46, HBA 5, HBD 2, PSA 61.77, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: BINXAIIXOUQUKC-UIPNDDLNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization in MT2 cells
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 562.69, ALogP 2.8, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: MRFOLGFFTUGAEB-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibitory activity against COMT in rat liver
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 273.24, ALogP 2.43, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2conc2-c2cccc(C(=N)N)c2)cc1
InChIKey: GBHRGFDZVUNZDA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 460.52, ALogP 3.95, HBA 6, HBD 3, PSA 139.14, QED 0.29
Compound (SMILES): O=C(O)Cn1ccc(=O)n(Cc2nc3c(Cl)cccc3s2)c1=O
InChIKey: AJPDCVIUHLYGIP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.77, ALogP 1.41, HBA 7, HBD 1, PSA 94.19, QED 0.77
Compound (SMILES): COc1cccc(Cc2c[nH]c3c(O)nc(N)nc23)c1
InChIKey: DOQAZHCUONJLMW-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 270.29, ALogP 1.85, HBA 5, HBD 3, PSA 97.05, QED 0.67
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN3CC[C@@H](CNCc4ccccc4)C3)c2c1
InChIKey: MGCUTECDFDAQCK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.61, ALogP 2.87, HBA 4, HBD 3, PSA 77.23, QED 0.45
Compound (SMILES): CC(C)(Oc1ccccc1O)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: KIDJMYVMUSQSMP-ARJAWSKDSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.5, ALogP 4.49, HBA 6, HBD 2, PSA 98.11, QED 0.57
Compound (SMILES): N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1
InChIKey: PRMSFVUWLBPPLY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity of compound toward bovine trypsin was evaluated
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 462.98, ALogP 2.87, HBA 5, HBD 2, PSA 107.56, QED 0.45
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: DCIRDTIBHJXEGG-HDICACEKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 358.49, ALogP 5.78, HBA 3, HBD 0, PSA 40.17, QED 0.59
Compound (SMILES): Cc1cccc(Cc2c[nH]c3c(O)nc(N)nc23)c1
InChIKey: ICFRYSRRTZTEHG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 254.29, ALogP 2.14, HBA 4, HBD 3, PSA 87.82, QED 0.65
Compound (SMILES): O=C(O)Cn1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)c1=O
InChIKey: SRSCMKAWNIMFBH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.69, ALogP 0.7, HBA 7, HBD 1, PSA 124.44, QED 0.63
Compound (SMILES): COC[C@H]1ON=C(c2cccc(C(=N)N)c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: AJBJMUBGBAOKFY-IFMALSPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 507.57, ALogP 2.29, HBA 7, HBD 4, PSA 169.95, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C2=NO[C@H](Cn3cnnn3)[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: KXALYIJQISMIND-IFMALSPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 545.59, ALogP 1.33, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): O=C(O)CN1CC(=O)N(Cc2nc3c(Cl)cccc3s2)C1=O
InChIKey: GRTKVYMVNMSUQV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.76, ALogP 1.8, HBA 5, HBD 1, PSA 90.81, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1
InChIKey: ZQCWCMLUKDMZGT-ZKMPZPQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by FRET-based assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 520.65, ALogP 2.83, HBA 7, HBD 2, PSA 114.4, QED 0.44
Compound (SMILES): NNCc1cccc(O)c1
InChIKey: OFKWWALNMPEOSZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 138.17, ALogP 0.36, HBA 3, HBD 3, PSA 58.28, QED 0.41
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2nc3c(Cl)cccc3s2)C1=O
InChIKey: ZTHVOUBQLKCDHN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 353.74, ALogP 1.33, HBA 6, HBD 1, PSA 107.88, QED 0.66
Compound (SMILES): OC[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: QYBNKBNKUCJAOT-UQBPGWFLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 430.56, ALogP 2.94, HBA 6, HBD 3, PSA 82, QED 0.38
Compound (SMILES): C[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: UNPAATNKWLYEKL-UXHICEINSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 414.56, ALogP 3.96, HBA 5, HBD 2, PSA 61.77, QED 0.46
Compound (SMILES): CC(C)(Oc1ccccc1Br)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: IGXUIKDHBUUKLY-ARJAWSKDSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 490.39, ALogP 5.54, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): c1ccc(CCNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: YBPOESBQEVHYKW-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.56, ALogP 3.45, HBA 5, HBD 2, PSA 61.77, QED 0.41
Compound (SMILES): C[C@H]1ON=C(c2cccc(C(=N)N)c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: MADZMQMBPVBDFK-SPLOXXLWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 477.55, ALogP 2.66, HBA 6, HBD 4, PSA 160.72, QED 0.32
Compound (SMILES): COCc1onc(-c2cccc(C(=N)N)c2)c1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cn1
InChIKey: JXIMXKWLTVKHDN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 506.54, ALogP 2.73, HBA 8, HBD 4, PSA 187.28, QED 0.21
Compound (SMILES): N=C(N)c1cccc(-c2noc(CO)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: RNSWPSOIKQUFMX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 491.53, ALogP 2.68, HBA 7, HBD 5, PSA 185.39, QED 0.19
Compound (SMILES): c1ccc(NC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: YGBXQZILZULTOD-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.5, ALogP 3.73, HBA 5, HBD 2, PSA 61.77, QED 0.51
Compound (SMILES): CC(=O)N(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: POKWFAKJJPVMRZ-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.57, ALogP 3.66, HBA 5, HBD 1, PSA 70.05, QED 0.45
Compound (SMILES): Cc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)cc1
InChIKey: MUBWANKZYHXEGR-PLNGDYQASA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.53, ALogP 5.09, HBA 5, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccccc3O)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: XDBBQUBSMKTSDO-DNNNXZGLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.64, ALogP 5.79, HBA 5, HBD 2, PSA 79.23, QED 0.39
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIKey: OKAMCOXTUSQTGW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.66, ALogP 0.62, HBA 6, HBD 1, PSA 138.13, QED 0.36
Compound (SMILES): O=C(O)Cn1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HXPSFLFBTMZTJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.25, ALogP 0.05, HBA 7, HBD 1, PSA 124.44, QED 0.61
Compound (SMILES): CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-QGZVFWFLSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-YLJYHZDGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1
InChIKey: IAKBYDDHAFZACO-RTBURBONSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 433.55, ALogP 4.38, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2ccc(Cl)cc2Cl)OC1c1cccnc1
InChIKey: XDZGJTGQHCYFCC-UPHRSURJSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.31, ALogP 5.6, HBA 4, HBD 1, PSA 68.65, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(F)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: GIBSMNWSGDDKDB-ARJAWSKDSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.49, ALogP 4.92, HBA 5, HBD 1, PSA 77.88, QED 0.57
Compound (SMILES): CC(C)(Oc1ccc(S(C)(=O)=O)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: XBKOWOLBIDWMHF-PLNGDYQASA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.59, ALogP 4.18, HBA 7, HBD 1, PSA 112.02, QED 0.49
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: KMFPAIGKYNZRJV-LVIMBVLTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.65, ALogP 6.08, HBA 4, HBD 1, PSA 59, QED 0.4
Compound (SMILES): c1cncc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)c1
InChIKey: AZZSQWLCJMOLKZ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.52, ALogP 2.8, HBA 6, HBD 2, PSA 74.66, QED 0.47
Compound (SMILES): c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)nc1
InChIKey: GYYNPWPYJUGVKD-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.52, ALogP 2.8, HBA 6, HBD 2, PSA 74.66, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCCN1CCc1c[nH]c2ccc(-n3cnnc3)cc12
InChIKey: DABOBNYSAYZCKM-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.56, ALogP 3.89, HBA 5, HBD 1, PSA 52.98, QED 0.48
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(I)cc3)c2n1
InChIKey: GFFQSWANLMANPJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 366.16, ALogP 2.44, HBA 4, HBD 3, PSA 87.82, QED 0.61
Compound (SMILES): N#Cc1ccccc1C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: SMPANMCXFZXSLU-UPHRSURJSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 4.17, HBA 5, HBD 1, PSA 92.44, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCS(=O)(=O)C2)cc1
InChIKey: JWYLJKYZDLQQHI-ZKMPZPQNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 568.71, ALogP 2.23, HBA 8, HBD 2, PSA 139.31, QED 0.4
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccc(F)c3)c2n1
InChIKey: WOWBUNTUMYSYSI-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 258.26, ALogP 1.98, HBA 4, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccs3)c2n1
InChIKey: FJABJEFAQUFECU-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 246.29, ALogP 1.9, HBA 5, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): C=CCNC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: FVGJPUJBOFFYDQ-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 350.47, ALogP 2.39, HBA 5, HBD 2, PSA 61.77, QED 0.48
Compound (SMILES): c1cc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)co1
InChIKey: JRKHYIHTLFNPGD-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.49, ALogP 3, HBA 6, HBD 2, PSA 74.91, QED 0.48
Compound (SMILES): c1cc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)ccn1
InChIKey: ZTDYUDNKAHGYSQ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.52, ALogP 2.8, HBA 6, HBD 2, PSA 74.66, QED 0.47
Compound (SMILES): N=C(N)c1cccc(-c2noc(C(F)(F)F)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: NBCIJTOXVLEBOC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 529.5, ALogP 4.21, HBA 6, HBD 4, PSA 165.16, QED 0.22
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@@H](OCc2ccc(-c3ccc(CO)cc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: LCLLKZZXTCXQCH-FOKREPOFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): COC(=O)[C@H](O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12
InChIKey: UQUFRFSCUYVXBM-UVLKUCBDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from human
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 655.8, ALogP 3.26, HBA 7, HBD 5, PSA 162.51, QED 0.11
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)CC(=O)OC(C)C
InChIKey: UXEBFVSPJTVVLH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from human
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 663.82, ALogP 2.93, HBA 8, HBD 4, PSA 162.95, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1
InChIKey: FJIBYMWCVCRSIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 545.59, ALogP 1.47, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: CBTABLJYKHBPFF-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 308.26, ALogP 2.86, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2ccc([N+](=O)[O-])cc2)OC1c1cccnc1
InChIKey: YXYAAPPDKDVBLS-UPHRSURJSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 398.42, ALogP 4.2, HBA 6, HBD 1, PSA 111.79, QED 0.4
Compound (SMILES): OC[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: QYBNKBNKUCJAOT-DFBJGRDBSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 430.56, ALogP 2.94, HBA 6, HBD 3, PSA 82, QED 0.38
Compound (SMILES): CNS(=O)(=O)Cc1ccccc1-c1ccc(COC2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: BPXWFRXHKNVENH-UCXNPNORSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 584.78, ALogP 5.13, HBA 6, HBD 2, PSA 105.17, QED 0.3
Compound (SMILES): CC(=O)NCc1ccc(-c2ccc(COC3CC[C@H](N4CCCCCC4)[C@H]3OC/C=C\CCC(=O)O)cc2)cc1
InChIKey: MFWYJEKVQQGLOD-SYKIKZFJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 548.72, ALogP 5.72, HBA 5, HBD 2, PSA 88.1, QED 0.31
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(I)c2)C[C@H]1C
InChIKey: LYCSRKIBELQQIZ-YZIHRLCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 545.51, ALogP 5.44, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): COc1cccc(C/N=C(\N)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: IQBVDNRATVHASP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 324.3, ALogP 3.5, HBA 3, HBD 1, PSA 56.84, QED 0.68
Compound (SMILES): COc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: WPGZXQCLJIYEMI-PLNGDYQASA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 486.52, ALogP 4.7, HBA 8, HBD 1, PSA 130.25, QED 0.27
Compound (SMILES): CC1CCN(CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cn4)ccc3o2)CC1
InChIKey: WICYEJWLHJNDAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 433.55, ALogP 4.24, HBA 5, HBD 0, PSA 58.81, QED 0.6