lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)[C@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: ZHZCEXHTNIXXPU-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2A measured by ability to displace [3H]raclopride from D2A receptor expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 318.46, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@@H](c1ccccc1)[C@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-FYQPLNBISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory activity against radioligand [3H]nisoxetine binding at the norepinephrine transporter
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@H](c1ccccc1)[C@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-FUMNGEBKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory activity against Norepinephrine transporter using 0.5 nM [3H]-radioligand
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1C
InChIKey: YKEGUYTXACKXKS-BCDXTJNWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.52, ALogP 4.59, HBA 7, HBD 0, PSA 86.67, QED 0.71
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1O[C@H]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
InChIKey: JONDVPWMQDOELC-FVQHAEBGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.99, ALogP 3.92, HBA 7, HBD 1, PSA 108.21, QED 0.68
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C=C(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: BWOXSKDDWQTJRH-ZIGIEQIVSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO cells by scintillation proximity assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 330.54, ALogP 5.26, HBA 2, HBD 0, PSA 0, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: CFSCHFKQAOMNAI-PHZGNYQRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 340.42, ALogP 3.21, HBA 4, HBD 1, PSA 54.71, QED 0.91
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c1OC
InChIKey: HKJYGPPOMQQLIZ-MUJYYYPQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 744.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c(OC)c1
InChIKey: GMOVHKOPYDCRKI-PHZGNYQRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 652.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1ccc(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c1
InChIKey: IIBZGDZRQNVEKX-PHZGNYQRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc1OC
InChIKey: FDPJUCRBSXQXFO-OSYLJGHBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)c1
InChIKey: AZXKWXPHQAJYEW-OSYLJGHBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 370.45, ALogP 3.22, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccco2)cc(OC)c1OC
InChIKey: MYJZXJWVQVVYHK-OSYLJGHBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 400.48, ALogP 3.23, HBA 6, HBD 1, PSA 73.17, QED 0.77
Compound (SMILES): COc1ccc(F)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: SKJONSWSIFDKAN-MUJYYYPQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in rat brain cerebral cortex after 20 mins by scintillation counting
Measurement: Ki = 174.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 358.41, ALogP 3.35, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: SKJONSWSIFDKAN-PHZGNYQRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum tissue after 20 mins by scintillation counting
Measurement: Ki = 507.4 nM (pChEMBL 6.289999961853027)
Descriptors: MW 358.41, ALogP 3.35, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1ccccc1
InChIKey: PFCSPMLKJFWOCM-FVQHAEBGSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor by calcium mobilization assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.44, ALogP 1.87, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1cccc(Cl)c1
InChIKey: VZBIHFDPWCGOCN-QLPKVWCKSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor by calcium mobilization assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 379.89, ALogP 2.53, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: AXPWNFAVTPIWHV-HATOLVCRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.89, ALogP 4.84, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): O[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
InChIKey: GZFSOKPLNMYPCE-YPGOJHLTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 401.34, ALogP 5.49, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1csc2ccccc12
InChIKey: PRWXOHHRHWZNOG-NGRWLJPCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 383.94, ALogP 5.57, HBA 3, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): O[C@@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
InChIKey: CNNRPXDUHKLPGW-NGRWLJPCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 367.88, ALogP 5.1, HBA 3, HBD 1, PSA 36.61, QED 0.7
Compound (SMILES): N#Cc1ccc(N2[C@@H]3CC[C@H]2C[C@@H](O)C3)c2ccccc12
InChIKey: ATKWLNSCJYLXPF-FICVDOATSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 278.36, ALogP 3.2, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): NC(=O)[C@@]1(Cc2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: SPEHUFZCQVFXFF-BXQZUURRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 497.44, ALogP 6.56, HBA 2, HBD 1, PSA 46.33, QED 0.42
Compound (SMILES): NC(=O)[C@]1(c2ccc(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BZGMTXHQYFWFDV-JSCPRHNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 484.4, ALogP 5.67, HBA 3, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): NC(=O)[C@]1(c2ccc(Cl)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MBMOHZHCIADYJD-JSCPRHNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.86, ALogP 6.18, HBA 3, HBD 1, PSA 59.22, QED 0.45
Compound (SMILES): NC(=O)[C@]1(c2ccc(Br)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IPZXKSGWFMKWBD-JSCPRHNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 545.31, ALogP 6.29, HBA 3, HBD 1, PSA 59.22, QED 0.41
Compound (SMILES): CC(=O)N[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: VQBNHSQWESCIPZ-VXECKQGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 1933 nM (pChEMBL 5.710000038146973)
Descriptors: MW 480.44, ALogP 6.14, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): COC(=O)N[C@]1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DARVYVPYKGICLE-MZNYFNKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 3777 nM (pChEMBL 5.420000076293945)
Descriptors: MW 496.44, ALogP 6.36, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): COC(=O)N[C@]1(Cc2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: QUIALWNBYZWUGD-ISRMLTCMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 543.92, ALogP 7.7, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1cc[n+]([O-])cc1C(=O)N1CCCCC1
InChIKey: SBJLPUIBYIEHFY-PBROBROCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 516.62, ALogP 4.16, HBA 4, HBD 1, PSA 79.59, QED 0.41
Compound (SMILES): CCCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: NIARJHDAUYKSFS-IIUCYCAZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.51, ALogP 8.64, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CCCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccccc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: KLCDNZYECIWEAQ-ZMZITVJFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 460.06, ALogP 7.99, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CCCc1cccc(N2[C@H]3CC[C@]2(C)C[C@@H](OC(c2ccccc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: DDCIKLRFLMCFJB-HHNLQDFWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 460.06, ALogP 7.99, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): CCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccccc2)c2cccc(Cl)c2)C3)c1.Cl
InChIKey: SHPCZAYIAUSLHG-LTQYQJIASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 446.03, ALogP 7.6, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCCc1cccc(N2[C@@H]3CC[C@H]2C[C@H](OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C3)c1.Cl
InChIKey: MPROLIUBQVXBEQ-ACBQXQKSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.48, ALogP 8.25, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ccccn1)C2
InChIKey: TYLQNPVGILBSQQ-REPLKXPHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 423.39, ALogP 6.89, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNC(N)=O)(c1ccccc1)c1ccccc1)C2
InChIKey: XVTZQTLXSLKPCP-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 6399 nM (pChEMBL 5.190000057220459)
Descriptors: MW 377.53, ALogP 3.9, HBA 2, HBD 2, PSA 58.36, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIKey: PILDZUGYLLHLSW-KNLYZUQLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 381.56, ALogP 6.28, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.[I-]
InChIKey: QVLWORPSNMYKIE-QYESKELBSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 358.45, ALogP 4.84, HBA 1, HBD 0, PSA 9.23, QED 0.71
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: SOXXQXVGPUWVOY-XITXYIRHSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 receptor expressed in CHO cell membrane
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 350.53, ALogP 4.37, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2
InChIKey: IECFFSCULPEXHT-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 receptor expressed in CHO cell membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 330.48, ALogP 4.76, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: NULNJXKOSLKYAG-UXDPJVGCSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 receptor expressed in CHO cell membrane
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 336.5, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2
InChIKey: LAOBIJDCKIAALB-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 receptor expressed in CHO cell membrane
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCNC(=O)NCC(C[C@H]1C[C@H]2CC[C@@H](C1)N2C)(c1ccccc1)c1ccccc1
InChIKey: XSIVUDDVVOILTG-LQLSTCSOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 1939 nM (pChEMBL 5.710000038146973)
Descriptors: MW 405.59, ALogP 4.55, HBA 2, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MHNSOBBJZCWUGS-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity Biochemical interaction: (inhibition of [3H]WIN25,248 binding to dopamine transporter in rat caudate putamen (membrane assay)) EUB0002488aCl SLC6A3
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNS(C)(=O)=O)(c1ccccc1)c1ccccc1)C2
InChIKey: NDHVOPDKZALZCQ-QYEXWFEISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 2732 nM (pChEMBL 5.559999942779541)
Descriptors: MW 412.6, ALogP 3.78, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CC(=O)NCC(C[C@H]1C[C@H]2CC[C@@H](C1)N2C)(c1ccccc1)c1ccccc1
InChIKey: HNHGRDMXIHUIFC-LQLSTCSOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 2895 nM (pChEMBL 5.539999961853027)
Descriptors: MW 376.54, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CN1CCCCC1[C@H]1C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: HBCQQSSZNFVMIR-WCDPBWDZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as increase in SCH-221510-stimulated [35S]GTPgammaS binding in presence of GDP
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.46, ALogP 6.81, HBA 2, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C(=O)O)(c1ccccc1)c1ccccc1)C2
InChIKey: NYBGTVSENFSZOR-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 349.47, ALogP 4.32, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2
InChIKey: CHLSHLSJSIBNQZ-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 335.49, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: LOPJUGWAODIQIC-PMOLBWCYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 327.86, ALogP 4.67, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccc(Cl)cc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MHCNDBUONARPSD-PMOLBWCYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccc(Cl)c(Cl)c3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: ZUTKKMGBEIGKKD-YRWFTTLQSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 396.75, ALogP 5.97, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1Cl
InChIKey: RVSLPYXAWKWRCQ-YRWFTTLQSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 996 nM (pChEMBL 6)
Descriptors: MW 362.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc([C@]2(OCc3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MYNMNBPZOKCPBO-PMOLBWCYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 5435 nM (pChEMBL 5.260000228881836)
Descriptors: MW 361.41, ALogP 5.03, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Clc1ccc([C@]2(OCc3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1Cl
InChIKey: SGWFXQFBBZKSIH-YRWFTTLQSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 362.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Clc1ccc([C@]2(OCc3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: AOYZUVNFURCEGH-PMOLBWCYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 1718 nM (pChEMBL 5.760000228881836)
Descriptors: MW 327.86, ALogP 4.67, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccc(Cl)c(Cl)c3)C[C@H]3CC[C@@H](C2)N3)cc1Cl
InChIKey: NIZWHLDAPFPYRX-QVDMIQRCSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat brain
Measurement: Ki = 2552 nM (pChEMBL 5.590000152587891)
Descriptors: MW 431.19, ALogP 6.63, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccco1)C2
InChIKey: JBTLJHIQAFDIPV-URLYPYJESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.28, ALogP 2.06, HBA 4, HBD 0, PSA 42.68, QED 0.74
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1cc3ccccc3[nH]1)C2
InChIKey: QTFIZODIXAOVBD-BTTYYORXSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc3ccccc3n1C)C2
InChIKey: WGAYVVNWRFPKMG-FICVDOATSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.39, ALogP 2.96, HBA 4, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cccnc1)C2
InChIKey: NHFDVEVAKLYKKT-ITGUQSILSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.31, ALogP 1.86, HBA 4, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): Cn1c(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3)cc2ccccc21
InChIKey: CBUHKJLQRNBVRE-WDNDVIMCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 284.36, ALogP 2.62, HBA 4, HBD 1, PSA 43.26, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cnc3ccccc3c1)C2
InChIKey: SDOBRINCJGXIRO-ZSHCYNCHSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 296.37, ALogP 3.02, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccc[nH]1)C2
InChIKey: USUNCFVBSYKGRI-URLYPYJESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 234.3, ALogP 1.8, HBA 3, HBD 1, PSA 45.33, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cccs1)C2
InChIKey: JDLRSQVASPMBKN-URLYPYJESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 251.35, ALogP 2.53, HBA 4, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: RVCSYOQWLPPAOA-QKYUOBHYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3oc(N4CCOCC4)nc13)C2
InChIKey: RXDWERDONCYTQT-PHZGNYQRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp technique
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.48, ALogP 2.41, HBA 6, HBD 1, PSA 70.84, QED 0.88
Compound (SMILES): C[C@H]1CNC[C@H](C)N1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: BTAHQEQRFWNWKD-KFGODFMUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.55, ALogP 2.76, HBA 6, HBD 2, PSA 73.64, QED 0.81
Compound (SMILES): COc1ccccc1-c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: OZOLNJQERDKPFN-OSYLJGHBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp technique
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.5, ALogP 4.25, HBA 5, HBD 1, PSA 67.6, QED 0.7
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3oc(C4CC4)nc13)C2
InChIKey: SFVKVHVOODTRCH-QKDCVEJESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp technique
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.44, ALogP 3.45, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): CCCCN1[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZQVLWTTWYIVORB-APLZJWDSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal sucrase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 249.31, ALogP -2.09, HBA 6, HBD 5, PSA 104.39, QED 0.38
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2
InChIKey: SYOKIDBDQMKNDQ-AUOOEQCUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) obtained from human plasma
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 303.41, ALogP 1.17, HBA 4, HBD 2, PSA 76.36, QED 0.82
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: QZQGXMDLWJNGQH-JCNLHEQBSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 391.52, ALogP 4.37, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(C(C)(C)C)cc1)C2
InChIKey: IGNVGOLMZFBAMQ-NRZGAFLLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 363.55, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): COc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccc(OC)cc2)cc1
InChIKey: UVTIKAPUYIWFDZ-NGRWLJPCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 367.49, ALogP 4.44, HBA 4, HBD 0, PSA 30.93, QED 0.76
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1F)C2
InChIKey: FLMFVONYZLSMMT-TWYXQDJOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding at Muscarinic acetylcholine receptor M1 in rat brain P2 membranes.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 325.43, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(Cl)c1)C2
InChIKey: FMPUWHUXNOPVQS-LUQWZTMUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding at Muscarinic acetylcholine receptor M1 in rat brain P2 membranes.
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(O)cc1)C2
InChIKey: TVHYKAAFLUFNOM-QHGOKARQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 323.44, ALogP 4.12, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(C(F)(F)F)cc1)C2
InChIKey: KFYINOIVXGBXKZ-LUQWZTMUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.43, ALogP 5.44, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Cc1ccccc1C(O[C@H]1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChIKey: ZYPPUARTBAUFPJ-PFBLSGGESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding at Muscarinic acetylcholine receptor M1 in rat brain P2 membranes.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 321.46, ALogP 4.73, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: AFWLTZMAQCSANY-APKKXVTOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 337.46, ALogP 4.43, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: UHZGETFOMOYETC-PZDACTEOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 321.46, ALogP 4.73, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(Br)cc1)C2
InChIKey: SEWXBXLWXQAVHN-LUQWZTMUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 386.33, ALogP 5.18, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(F)cc1)C2
InChIKey: UZEZLUPDWQLMSD-LUQWZTMUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 325.43, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
InChIKey: DAAKBMHWKLVSKY-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccc(C)cc2)cc1
InChIKey: PPFYUSNKVHPQHA-ZBYYUNFXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 335.49, ALogP 5.03, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-TWYXQDJOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding at Muscarinic acetylcholine receptor M1 in rat brain P2 membranes.
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(Cl)c(Cl)c1)C2
InChIKey: XDGMWESKBRLBKW-TWYXQDJOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)C2
InChIKey: IEGSLXIOIORDKJ-TWYXQDJOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.32, ALogP 5.86, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(Br)cc1)c1ccc(Br)cc1)C2
InChIKey: DKACZBNFBGLXDH-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 465.23, ALogP 5.94, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): CCc1ccc(C(O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: UMUSLRLIVUOUJJ-MIEMORFWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.49, ALogP 4.98, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc([N+](=O)[O-])cc1)C2
InChIKey: ZLENGVWEOQMCOO-LUQWZTMUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 352.43, ALogP 4.33, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(C#N)cc1)C2
InChIKey: KTKDQJBJFJGYTJ-PZDACTEOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 332.45, ALogP 4.29, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(C(F)(F)F)c1)C2
InChIKey: WZMSAZDHYHGFTN-LUQWZTMUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding at Muscarinic acetylcholine receptor M1 in rat brain P2 membranes.
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 375.43, ALogP 5.44, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1cccc(F)c1)C2
InChIKey: MENSMDAKMYEQCK-LUQWZTMUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding at Muscarinic acetylcholine receptor M1 in rat brain P2 membranes.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 325.43, ALogP 4.56, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1cccc(F)c1)c1cccc(F)c1)C2
InChIKey: REWRBJXOTYIRQA-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding at Muscarinic acetylcholine receptor M1 in rat brain P2 membranes.
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1Cl)C2
InChIKey: TWLKFPACEDMNGQ-TWYXQDJOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding at Muscarinic acetylcholine receptor M1 in rat brain P2 membranes.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Fc1ccc(C(OCC[C@H]2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: JXFLIAVNWJMGBH-MTQFEKCKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor from rat brain membranes using [3H]pirenzepine
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 475.62, ALogP 7.34, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): c1ccc(CCCN2[C@@H]3CC[C@H]2C[C@@H](CCOC(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: PKJWJLDWXHVYHH-MYVSIACLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor from rat brain membranes using [3H]pirenzepine
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.64, ALogP 7.06, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CCNC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: IPMUIEOKKFRJCK-XRMCVISESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor from rat brain membranes using [3H]pirenzepine
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.49, ALogP 4.91, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CCOC(c1ccccc1)c1ccccc1)C2
InChIKey: UJEVDHRYUSUDHU-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic receptor from rat brain membranes using [3H]pirenzepine
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 335.49, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)c1cccnc1
InChIKey: NHPHHPFRHSBYCP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.44, ALogP 4.12, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1(OC(=O)Cc2cccnc2)C2CC3CC(C2)CC1C3
InChIKey: DBGZAEICQRQMAF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Tested for inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 285.39, ALogP 3.38, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HBOJXELDXYNVMR-YNVWKDRESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was evaluated for binding to Norepinephrine Transporter (NET) using [3H]desmethylimipramine as radioligand
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 459.54, ALogP 6.31, HBA 2, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(CCCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: OQVGLYZCDKTGJW-WLNZHLEZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]DAU as radioligand
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 506.59, ALogP 7, HBA 4, HBD 0, PSA 55.61, QED 0.17
Compound (SMILES): CN(C)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)CC2)cc1
InChIKey: PEBCJHONXDFPDD-IEZWGBDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity for Potassium channel HERG Kv11.1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.59, ALogP 1.57, HBA 5, HBD 3, PSA 124.84, QED 0.61
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NC(=O)c2cccc3ccccc23)CC1
InChIKey: OGWARBNUWZYESR-WFXMLNOXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity for Potassium channel HERG Kv11.1
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 379.5, ALogP 3.08, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2cccc3ccccc23)CC1
InChIKey: ZPXUSKUJOYAZDE-ZWOKBUDYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity for Potassium channel HERG Kv11.1
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 397.54, ALogP 2.99, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(I)cc2)CC1
InChIKey: VVVGZTGKMJOGEW-NOLJZWGESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity for Potassium channel HERG Kv11.1
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 488.4, ALogP 2.83, HBA 4, HBD 3, PSA 87.46, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(O)CC3)cc2)cc1
InChIKey: FWZHHLOLYIUTJO-LBXVMSDZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Collagenase 3 (Matrix metalloprotease-13)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.5, ALogP 2.64, HBA 5, HBD 3, PSA 112.93, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@](C)(C(=O)O)C3CCC(O)CC3)cc2)cc1
InChIKey: RMJFXTVVOBTABN-RWWKDMOOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Collagenase 3 (Matrix metalloprotease-13)
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 433.53, ALogP 3.03, HBA 5, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: OUUMPVSFLSOGJZ-BGYRXZFFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 365.52, ALogP 3.66, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2ccccc2s1)[C@H]1CC[C@H](CN)CC1
InChIKey: FIYUUYNASDJLKW-PTLSCCGASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 561.75, ALogP 3.55, HBA 7, HBD 3, PSA 117.42, QED 0.33