lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: WUACSCWYLJHDBV-HNNHSTSXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.61, ALogP 4.26, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N[C@H]1CC[C@H](CCN2Cc3ccc(Br)cc3C2)CC1
InChIKey: KZHRZLVMRCWAML-PKWGFICBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 471.41, ALogP 5.68, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): COc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3Cc4ccc(C#N)cc4C3)CC2)c1
InChIKey: OJCBIYVJAWOBLI-XBISEHGESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 429.56, ALogP 4.66, HBA 4, HBD 1, PSA 65.36, QED 0.65
Compound (SMILES): COc1ccccc1C/N=C(N)/C=C/c1ccccc1
InChIKey: YYJKWRHOJBQQMG-VAWYXSNFSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity towards human NR2B receptor
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 266.34, ALogP 3.27, HBA 2, HBD 1, PSA 47.61, QED 0.67
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: CJBJHOAVZSMMDJ-HEXNFIEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus 1 protease
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 547.67, ALogP 2.38, HBA 8, HBD 3, PSA 140.42, QED 0.36
Compound (SMILES): CC(C)(Oc1ccc(F)cc1C#N)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: HPSQIZCEFQTPOE-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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 454.5, ALogP 4.79, HBA 6, HBD 1, PSA 101.67, QED 0.54
Compound (SMILES): O=C1CC(C(=O)N2CCN(CCOCCO)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: CYHLISRFWYDECV-BOIDKCOLSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 765.91, ALogP 0.94, HBA 8, HBD 6, PSA 185.2, QED 0.09
Compound (SMILES): Cc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c(C#N)c1
InChIKey: ZFOIWGFSCMNLFS-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.54, ALogP 4.96, HBA 6, HBD 1, PSA 101.67, QED 0.54
Compound (SMILES): CCCN[C@@H]1CCc2c(C(=O)OC)cccc2[C@@H]1C
InChIKey: IKYFNUXRYHSJTJ-XHDPSFHLSA-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 = 2328 nM (pChEMBL 5.630000114440918)
Descriptors: MW 261.37, ALogP 2.89, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2oc(-c3ccccc3)nc2C2CCCCC2)cc1
InChIKey: ANSXNTQYBXUXQJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.5, ALogP 5.46, HBA 4, HBD 0, PSA 60.17, QED 0.6
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N(C)C
InChIKey: FICMSWGEHHLVLO-UXHICEINSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.51, ALogP 2.37, HBA 5, HBD 2, PSA 107.02, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2oc(C)nc2C2CCCCC2)cc1
InChIKey: SSKHYGRFDWMFKQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.44, ALogP 3.61, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCCCC4)cc3c2)cc1
InChIKey: CKFMMVLRYYANSV-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 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): c1ccc(COC[C@@H]2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: RPIIZOHGKJVOJT-OAQYLSRUSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 415.54, ALogP 4.22, HBA 5, HBD 1, PSA 58.97, QED 0.44
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2ccc(Cl)c(Cl)c2)OC1c1cccnc1
InChIKey: IXVZMIJUOSLLMR-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.31, ALogP 5.6, HBA 4, HBD 1, PSA 68.65, QED 0.59
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIKey: BZYFYLPNTYTHJE-KPZIQFQPSA-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 463.62, ALogP 5.69, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIKey: BZYFYLPNTYTHJE-IDPDDZHTSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.62, ALogP 5.69, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): O=C(O)CC/C=C\CO[C@@H]1C(OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIKey: BZYFYLPNTYTHJE-INGQZMTHSA-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 463.62, ALogP 5.69, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCn4ccnc4)cc3c2)cc1
InChIKey: LVZJESUDRWGMGZ-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 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.36, ALogP 4.41, HBA 4, HBD 0, PSA 54.75, QED 0.56
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: NBGOTRKECBBASK-LJQANCHMSA-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 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 418.54, ALogP 4.6, HBA 4, HBD 0, PSA 45.92, QED 0.61
Compound (SMILES): Cc1cccc(C#N)c1OC(C)(C)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: QIRFHKDNAAHHQN-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 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 450.54, ALogP 4.96, HBA 6, HBD 1, PSA 101.67, QED 0.54
Compound (SMILES): CC1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)CC1
InChIKey: HRPKXNNRDDPCBN-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 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.46, ALogP 5.25, HBA 3, HBD 0, PSA 40.17, QED 0.65
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCN(C)CC1
InChIKey: IHNXSBCQZROJCS-PKTZIBPZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.59, ALogP 2.06, HBA 6, HBD 2, PSA 110.26, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC(O)C4)cc3c2)cc1
InChIKey: GXIARDOKAMVMMN-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 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 332.4, ALogP 3.58, HBA 4, HBD 1, PSA 60.4, QED 0.79
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: SUXVYLBRHCOYGN-IAGOWNOFSA-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 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 344.46, ALogP 5.39, HBA 3, HBD 0, PSA 40.17, QED 0.64
Compound (SMILES): O=C(O)CC/C=C\CO[C@@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIKey: BZYFYLPNTYTHJE-OMVJQGQBSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.62, ALogP 5.69, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: VSXVVMCROPSSBG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccccc3CCO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: CCRMJQHMJZIQLV-NFWRABKRSA-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 521.7, ALogP 5.62, HBA 5, HBD 2, PSA 79.23, QED 0.33
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: FVPGRDMKNFHMAJ-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.16, ALogP 3.14, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): c1coc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)c1
InChIKey: DFFAOEIYJAUHBL-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.49, ALogP 3, HBA 6, HBD 2, PSA 74.91, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCC(O)C4)cc3c2)nc1)N1CCOCC1
InChIKey: OPORWMPRRDKQPR-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 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 421.5, ALogP 2.58, HBA 6, HBD 1, PSA 79.04, QED 0.68
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccc(CO)cc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: LCLLKZZXTCXQCH-JIHXRDMZSA-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 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
InChIKey: ZULJGOSFKWFVRX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.39, ALogP 0.84, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-c2ccc(COC3CC[C@H](N4CCCCCC4)[C@H]3OC/C=C\CCC(=O)O)cc2)cc1
InChIKey: IMUPQXOQMCAJLF-KONHRLNYSA-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 584.78, ALogP 5.13, HBA 6, HBD 2, PSA 105.17, QED 0.3
Compound (SMILES): NC(=O)Cc1ccc(-c2ccc(COC3CC[C@H](N4CCCCCC4)[C@H]3OC/C=C\CCC(=O)O)cc2)cc1
InChIKey: CEKMCURBOQYMIO-KWDMWAAPSA-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 534.7, ALogP 5.11, HBA 5, HBD 2, PSA 102.09, QED 0.35
Compound (SMILES): NC(=O)Cc1ccccc1-c1ccc(COC2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: VAGHKWICACTLAS-VRGMRELOSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 534.7, ALogP 5.11, HBA 5, HBD 2, PSA 102.09, QED 0.35
Compound (SMILES): c1cc2[nH]cc(CCN3CCC3)c2cc1-n1cnnc1
InChIKey: MMMSRWCPDWMLQG-UHFFFAOYSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 267.34, ALogP 2, HBA 4, HBD 1, PSA 49.74, QED 0.79
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccccc1
InChIKey: OEVLRZHPDAKFSL-RPBOFIJWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 501.58, ALogP 3.6, HBA 5, HBD 3, PSA 115.81, QED 0.35
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: QTEIHMLBMPKKIZ-RPWUZVMVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 487.56, ALogP 3.92, HBA 5, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: UNPAATNKWLYEKL-PMACEKPBSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.56, ALogP 3.96, HBA 5, HBD 2, PSA 61.77, QED 0.46
Compound (SMILES): c1ccc(CO[C@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: ZIFAINJUDMIJOM-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 387.49, ALogP 3.58, HBA 5, HBD 1, PSA 58.97, QED 0.53
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccccc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: KCLYPNKWGQYJSE-UCXRAKIQSA-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIKey: NAYHGPCOIURHDG-ZEQRLZLVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human Cathepsin B
Measurement: Ki = 111.8 nM (pChEMBL 6.949999809265137)
Descriptors: MW 498.69, ALogP 5.16, HBA 5, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): CNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: CLDWFWQEHSJBDI-MOPGFXCFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 425.49, ALogP 2.03, HBA 5, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): c1ccc(COC[C@H]2CCCN2CCc2c[nH]c3ccc(-n4cnnc4)cc23)cc1
InChIKey: HKFTVHZSGNUMDA-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 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.51, ALogP 3.97, HBA 5, HBD 1, PSA 58.97, QED 0.49
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)nc1)N1CCOCC1
InChIKey: RPBNYUHYVUUVSR-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.55, ALogP 4.39, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(Br)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: HCFZUTSDEMKXQB-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.39, ALogP 5.54, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): CC(C)(Oc1ccccc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: PTUXZXRJIRNUSY-HYXAFXHYSA-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 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 411.5, ALogP 4.78, HBA 5, HBD 1, PSA 77.88, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(F)cc1[N+](=O)[O-])C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: POJITNLXQREAAG-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.49, ALogP 4.83, HBA 7, HBD 1, PSA 121.02, QED 0.3
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1
InChIKey: STRFUFNUDIMYMO-GOSISDBHSA-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 = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 419.53, ALogP 3.99, HBA 5, HBD 0, PSA 58.81, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)cc1)N1CCOCC1
InChIKey: DCLOKKGTZFTADV-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 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 432.56, ALogP 4.99, HBA 4, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): CC1CCN(CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)ccc3o2)CC1
InChIKey: PWTQSKSCUUEZIK-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 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 432.56, ALogP 4.85, HBA 4, HBD 0, PSA 45.92, QED 0.58
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-MRXNPFEDSA-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 = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): Cc1noc(Cc2ccc3[nH]cc([C@H]4C[C@H](N(C)C)C4)c3c2)n1
InChIKey: OLBCZDIVUFQNTI-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 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 310.4, ALogP 3.26, HBA 4, HBD 1, PSA 57.95, QED 0.8
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCC4)cc3c2)cc1)N1CCOCC1
InChIKey: XTRCLTAVBBHIAR-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 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 418.54, ALogP 4.6, HBA 4, HBD 0, PSA 45.92, QED 0.61
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: BQAYROGJKLQKEO-WOJBJXKFSA-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 432.56, ALogP 4.99, HBA 4, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): Cc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: VGBBXLWOWUXXFE-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 470.52, ALogP 5, HBA 7, HBD 1, PSA 121.02, QED 0.29
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-MQRAHMKUSA-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 825.92, ALogP -0.76, HBA 10, HBD 10, PSA 260.31, QED 0.09
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: QOZSXRMOBARPHS-OYRHEFFESA-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 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 446.59, ALogP 5.38, HBA 4, HBD 0, PSA 45.92, QED 0.53
Compound (SMILES): CSc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)cc1
InChIKey: IXDVHMMYGBQKIG-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 457.59, ALogP 5.5, HBA 6, HBD 1, PSA 77.88, QED 0.37
Compound (SMILES): CC(C)(Oc1ccc(C#N)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: HFMOTQLJYSDUDP-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.51, ALogP 4.65, HBA 6, HBD 1, PSA 101.67, QED 0.57
Compound (SMILES): COc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)cc1
InChIKey: NMPKWSGKXTTWBD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.52, ALogP 4.79, HBA 6, HBD 1, PSA 87.11, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCOCC4)cc3c2)nc1)N1CCOCC1
InChIKey: YKVQQYCLIBHWNP-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 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 421.5, ALogP 2.84, HBA 6, HBD 0, PSA 68.04, QED 0.63
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: APQOTCXUXCKVTP-BKJQLSFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In Vitro evaluation for the binding affinity in homogenates of rat brain at Opioid receptor delta 1 by displacing [3H]- DSLET
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 673.86, ALogP 1.73, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): NC(=O)c1ccc(-c2ccc(COC3CC[C@H](N4CCCCCC4)[C@H]3OC/C=C\CCC(=O)O)cc2)cc1
InChIKey: UKRDXVRUKWOQIJ-DAJBAZATSA-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 520.67, ALogP 5.18, HBA 5, HBD 2, PSA 102.09, QED 0.37
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: BWQZTHPHLITOOZ-CQSZACIVSA-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 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 321.45, ALogP 1.85, HBA 3, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@@H](OCc2ccc(-c3cccc(CO)c3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: OHSXSRXQRFBCGG-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@@H](OCc2ccc(-c3ccccc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: KCLYPNKWGQYJSE-LYFCCYKMSA-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 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3cccc(CO)c3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: OHSXSRXQRFBCGG-JIHXRDMZSA-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 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccco3)c2n1
InChIKey: YABIPPNOXRKWBX-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 = 313 nM (pChEMBL 6.5)
Descriptors: MW 230.23, ALogP 1.43, HBA 5, HBD 3, PSA 100.96, QED 0.62
Compound (SMILES): c1ccc(COC[C@@H]2CCCN2CCc2c[nH]c3ccc(-n4cnnc4)cc23)cc1
InChIKey: HKFTVHZSGNUMDA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 401.51, ALogP 3.97, HBA 5, HBD 1, PSA 58.97, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc(COC3CC[C@H](N4CCCCCC4)[C@H]3OC/C=C\CCC(=O)O)cc2)c1
InChIKey: UWJOYAHCDWUKJF-PCOZEAMQSA-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 570.75, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCC4)cc3c2)nc1)N1CCOCC1
InChIKey: RRLCACGGDHPKNQ-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.5, ALogP 3.61, HBA 5, HBD 0, PSA 58.81, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCOCC4)cc3c2)cc1)N1CCOCC1
InChIKey: HUJKWBXBMZQQER-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 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.51, ALogP 3.45, HBA 5, HBD 0, PSA 55.15, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CC=CCC4)cc3c2)cc1)N1CCOCC1
InChIKey: LPLQDVMVHQTAGL-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 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 416.52, ALogP 4.38, HBA 4, HBD 0, PSA 45.92, QED 0.58
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(C(=O)NCc4ccccc4)cc32)C1
InChIKey: GCMJIDLORVWRLW-IYARVYRRSA-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 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.46, ALogP 3.91, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccc(Oc4ccccc4)c3)c2n1
InChIKey: SZLVNGWVKLCDQQ-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 332.36, ALogP 3.63, HBA 5, HBD 3, PSA 97.05, QED 0.53
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: BOROQFAWARDBDC-RPBOFIJWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 580.66, ALogP 2.25, HBA 7, HBD 4, PSA 175.97, QED 0.24
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CC(=O)NCc4ccccc4)cc32)C1
InChIKey: HAELKXOQQMRYKK-WGSAOQKQSA-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 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.49, ALogP 3.83, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(COC2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: JUERAJFRTWKSMU-GMSOGEEKSA-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 570.75, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): CC1CCCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: AWAROEZGWJEDHM-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 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.56, ALogP 4.99, HBA 4, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): CC(C)(Oc1ccccc1S(C)(=O)=O)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: KPGQJOKTAACSPX-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.59, ALogP 4.18, HBA 7, HBD 1, PSA 112.02, QED 0.49
Compound (SMILES): O=C1C[C@H](CC(=O)N2CCC(N3CCCCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: SIIQXVYFUBJCSB-OYEOLZAXSA-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 773.98, ALogP 3.65, HBA 6, HBD 5, PSA 155.74, QED 0.18
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: BTQUYNSSMOAITN-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 427.52, ALogP 5.33, HBA 4, HBD 1, PSA 68.65, QED 0.55
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccc(O)cc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: SQSKJSSIEMTRDR-DAJBAZATSA-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 493.64, ALogP 5.79, HBA 5, HBD 2, PSA 79.23, QED 0.39
Compound (SMILES): CC(C)(Oc1ccccc1C#N)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: CZDKCNXUHKTAES-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.51, ALogP 4.65, HBA 6, HBD 1, PSA 101.67, QED 0.57
Compound (SMILES): NC1=NC(=O)C2NC=C(Cc3ccccc3)C2N1
InChIKey: KOYYLBYJCJEJKF-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 242.28, ALogP -0.1, HBA 4, HBD 3, PSA 79.51, QED 0.68
Compound (SMILES): CC(C)(Oc1ccccc1[N+](=O)[O-])C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: BEIYGOMTQGIYEM-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 456.5, ALogP 4.69, HBA 7, HBD 1, PSA 121.02, QED 0.31
Compound (SMILES): NC(=O)Nc1ccccc1-c1ccc(COC2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: XCXKTQPMCWBJCT-GAFDFGGTSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 535.69, ALogP 5.57, HBA 5, HBD 3, PSA 114.12, QED 0.31
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)c(F)c1
InChIKey: HOPAKVCSWOPJNE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.52, ALogP 4.59, HBA 5, HBD 1, PSA 72.31, QED 0.35
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2C)cc1
InChIKey: KJCXLXDHBFOZQE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.56, ALogP 4.42, HBA 6, HBD 1, PSA 83.39, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCC[C@H]4CO)cc3c2)cc1)N1CCOCC1
InChIKey: QPELKPGNVCYMRF-QHCPKHFHSA-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 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 434.54, ALogP 3.57, HBA 5, HBD 1, PSA 66.15, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CC=CCC4)cc3c2)cc1
InChIKey: ZLCKROBKBCZLCK-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 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 328.42, ALogP 4.78, HBA 3, HBD 0, PSA 40.17, QED 0.65
Compound (SMILES): O=C1C[C@@H](CC(=O)N2CCC(N3CCCCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: SIIQXVYFUBJCSB-MCRRQDFISA-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 773.98, ALogP 3.65, HBA 6, HBD 5, PSA 155.74, QED 0.18
Compound (SMILES): CN(C)CCNC(=O)C[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: SIRONJQYMZPSKY-JSSFSXDKSA-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 693.85, ALogP 1.85, HBA 6, HBD 6, PSA 164.53, QED 0.14
Compound (SMILES): CC1CCCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: IHTBDEYRRPLDAI-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 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 344.46, ALogP 5.39, HBA 3, HBD 0, PSA 40.17, QED 0.64
Compound (SMILES): CC1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-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 = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): CC(C)(Cc1ccc(F)cc1C#N)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: OQZXYHKQDDFAIU-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 452.53, ALogP 5.2, HBA 5, HBD 1, PSA 92.44, QED 0.53
Compound (SMILES): CC(C)(Cc1ccccc1C#N)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: JGIUOLFFELZEED-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.54, ALogP 5.06, HBA 5, HBD 1, PSA 92.44, QED 0.55
Compound (SMILES): CC(C)(Cc1ccccc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: XYUJBPXTBCBGMX-DAXSKMNVSA-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 409.53, ALogP 5.19, HBA 4, HBD 1, PSA 68.65, QED 0.58
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: KMFPAIGKYNZRJV-SBQVCWCCSA-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.65, ALogP 6.08, HBA 4, HBD 1, PSA 59, QED 0.4
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(COC2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: BCFQWPRFKYAFHU-GAFDFGGTSA-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 520.67, ALogP 5.18, HBA 5, HBD 2, PSA 102.09, QED 0.37
Compound (SMILES): CC(C)(OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O)c1ccccc1
InChIKey: BQXWWDVKJFOOSA-OGIUKLMXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding against human adenosine A1 receptor
Measurement: EC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 385.42, ALogP 0.98, HBA 9, HBD 3, PSA 128.54, QED 0.59
Compound (SMILES): OC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: CYDGEGRYRDDDMG-CYBMUJFWSA-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 311.39, ALogP 1.61, HBA 5, HBD 2, PSA 69.97, QED 0.75
Compound (SMILES): O[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: JTVYMVFYAVFWMD-CQSZACIVSA-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 297.36, ALogP 1.36, HBA 5, HBD 2, PSA 69.97, QED 0.76
Compound (SMILES): c1ccc(CNC[C@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: JCFDYNJSFCXYRT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.53, ALogP 3.4, HBA 5, HBD 2, PSA 61.77, QED 0.48
Compound (SMILES): CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: UPDIQEKNPVBXAI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase by microsomal LAI assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.76, ALogP 9.12, HBA 3, HBD 1, PSA 55.4, QED 0.13
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cc(Cl)cc(Cl)c3Cl)c2n1
InChIKey: RZCKSKZVJBTDGA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.6, ALogP 3.8, HBA 4, HBD 3, PSA 87.82, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@@H]4CC(=O)O)cc3c2)cc1
InChIKey: NCMSUHYICCGPAP-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 374.44, ALogP 4.45, HBA 4, HBD 1, PSA 77.47, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(CO[C@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: JUERAJFRTWKSMU-SJQDTAOZSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 570.75, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c(O)[nH]ccc-2n1
InChIKey: JVQJCQBAVSSDPP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 476.97, ALogP 3.12, HBA 6, HBD 2, PSA 106.6, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)cc1
InChIKey: CEVDQDHDUGZWIN-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 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 344.46, ALogP 5.39, HBA 3, HBD 0, PSA 40.17, QED 0.64