lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2ncco2)cc1
InChIKey: PMZOPKCHYGDQPO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 529.59, ALogP 5.71, HBA 8, HBD 0, PSA 69.21, QED 0.21
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-n2cnnc2)cc1
InChIKey: IHKSAHBRVXUIPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: [3H]-Spiperone Binding Assay at hD2 Recombinant Receptor: CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.08 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (2 μg of protein for CHO-hD2 membranes) and lasted for 120 min at 23° C. in a final volume of 1000 μl. Non specific binding (NSB) was determined in the presence of 0.1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software) or XLfit Version 5.2.0.0 (Copyright © 2006-2009 ID Business Solutions Ltd). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.011 to 3.0 nM. Ref: Durcan M. J. et al. (1995). Is Clozapine selective for the dopamine D4 receptor? Life Sciences, 57: 275-283. Petrus J. et al. (2001). Real-time analysis of dopamine: antagonist interactions at recombinant human D2long receptor upon modulation of its activation state. Brit. J. Pharmacol. 134, 88±97.
Measurement: Ki = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 529.59, ALogP 4.64, HBA 9, HBD 0, PSA 73.89, QED 0.24
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1nccs1
InChIKey: LSTIDGGQGHFYCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: [3H]-Spiperone Binding Assay at hD2 Recombinant Receptor: CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.08 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (2 μg of protein for CHO-hD2 membranes) and lasted for 120 min at 23° C. in a final volume of 1000 μl. Non specific binding (NSB) was determined in the presence of 0.1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software) or XLfit Version 5.2.0.0 (Copyright © 2006-2009 ID Business Solutions Ltd). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.011 to 3.0 nM. Ref: Durcan M. J. et al. (1995). Is Clozapine selective for the dopamine D4 receptor? Life Sciences, 57: 275-283. Petrus J. et al. (2001). Real-time analysis of dopamine: antagonist interactions at recombinant human D2long receptor upon modulation of its activation state. Brit. J. Pharmacol. 134, 88±97.
Measurement: Ki = 7244 nM (pChEMBL 5.139999866485596)
Descriptors: MW 469.56, ALogP 4.51, HBA 8, HBD 0, PSA 56.07, QED 0.37
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(F)cc3)C2)n1C
InChIKey: OENQQKMDIVNPMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG potassium channel by scintillation proximity assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 417.51, ALogP 3.47, HBA 8, HBD 0, PSA 69.21, QED 0.43
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: OEUUCWVHNBAMPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG potassium channel by scintillation proximity assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 467.52, ALogP 4.35, HBA 8, HBD 0, PSA 69.21, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: WMFCPIPAGHYFMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.54, ALogP 4.74, HBA 8, HBD 0, PSA 69.21, QED 0.34
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3F)C2)n1C
InChIKey: YMRDVYNNWZFRFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: [3H]-Spiperone Binding Assay at hD2 Recombinant Receptor: CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.08 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (2 μg of protein for CHO-hD2 membranes) and lasted for 120 min at 23° C. in a final volume of 1000 μl. Non specific binding (NSB) was determined in the presence of 0.1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software) or XLfit Version 5.2.0.0 (Copyright © 2006-2009 ID Business Solutions Ltd). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.011 to 3.0 nM. Ref: Durcan M. J. et al. (1995). Is Clozapine selective for the dopamine D4 receptor? Life Sciences, 57: 275-283. Petrus J. et al. (2001). Real-time analysis of dopamine: antagonist interactions at recombinant human D2long receptor upon modulation of its activation state. Brit. J. Pharmacol. 134, 88±97.
Measurement: Ki = 10965 nM (pChEMBL 4.960000038146973)
Descriptors: MW 485.51, ALogP 4.49, HBA 8, HBD 0, PSA 69.21, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCOC(c3ccc(Br)cc3)C2)n1C
InChIKey: GIJMBCTXZDHLHI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.42, ALogP 4.1, HBA 8, HBD 0, PSA 69.21, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccsc1
InChIKey: AGPVWRLINFFKSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: [3H]-Spiperone Binding Assay at hD2 Recombinant Receptor: CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.08 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (2 μg of protein for CHO-hD2 membranes) and lasted for 120 min at 23° C. in a final volume of 1000 μl. Non specific binding (NSB) was determined in the presence of 0.1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software) or XLfit Version 5.2.0.0 (Copyright © 2006-2009 ID Business Solutions Ltd). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.011 to 3.0 nM. Ref: Durcan M. J. et al. (1995). Is Clozapine selective for the dopamine D4 receptor? Life Sciences, 57: 275-283. Petrus J. et al. (2001). Real-time analysis of dopamine: antagonist interactions at recombinant human D2long receptor upon modulation of its activation state. Brit. J. Pharmacol. 134, 88±97.
Measurement: Ki = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 468.57, ALogP 5.12, HBA 7, HBD 0, PSA 43.18, QED 0.36
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1
InChIKey: VWYRKMWREYNOQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1
InChIKey: JCCYAZCVHKZJFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1
InChIKey: XVBMPLSZRRHPOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4cccc(-c5cc(Cl)cc(Cl)c5)c4)CCC3)ccc2O1
InChIKey: LWYHAUSQQMAJRN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate incubated for 5 mins by LC-MS analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 574.53, ALogP 6.92, HBA 4, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4ccccc4)c3)ccc2O1
InChIKey: OCSXPYWYWXVJMV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 7 mins by LC-MS analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.57, ALogP 4.73, HBA 4, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): O=C(O)CN(Cc1cccc(-c2ccccc2OC(F)(F)F)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: UJIVGLYKHVAGFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 10 mins by LC-MS analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 531.46, ALogP 5.13, HBA 5, HBD 1, PSA 93.14, QED 0.36
Compound (SMILES): Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl
InChIKey: CXFSVKGROITHRY-TZMCWYRMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scintillation counting method
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 264.76, ALogP 3.24, HBA 3, HBD 2, PSA 56.05, QED 0.86
Compound (SMILES): Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
InChIKey: CXFSVKGROITHRY-OCCSQVGLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scintillation counting method
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 264.76, ALogP 3.24, HBA 3, HBD 2, PSA 56.05, QED 0.86
Compound (SMILES): Cc1c(N[C@@H]2CCCC[C@@]2(C)O)ccc(C#N)c1Cl
InChIKey: LRQSPCAZHXKTHC-UKRRQHHQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scintillation counting method
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 278.78, ALogP 3.63, HBA 3, HBD 2, PSA 56.05, QED 0.87
Compound (SMILES): Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl
InChIKey: SNHUIUFMXNZBIZ-DGCLKSJQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-methyltrienolone from androgen receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scintillation counting method
Measurement: Ki = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 266.73, ALogP 2.08, HBA 4, HBD 2, PSA 65.28, QED 0.86
Compound (SMILES): CC1=[N+](c2ccccc2)C(=O)C(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)C=C1.Cl
InChIKey: BIEQEAYPFKISHJ-UHFFFAOYSA-O
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF induced c-Met phosphorylation in human A549 cells after 10 mins by Western blot analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 538.56, ALogP 5.07, HBA 6, HBD 2, PSA 104.81, QED 0.25
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccncc1
InChIKey: BCVMAEDRAYTSDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 1.77, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: HBRJQKKQLVXGLT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 1.77, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1
InChIKey: KTIXCJUKKFEAAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 1.03, HBA 5, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): Cl.O=C(NCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: BDGWDVARUQVWDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonist activity at 5HT2A receptor in Sprague-Dawley rat ileum assessed as inhibition of 5-HT-induced contraction
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 436.51, ALogP 3.5, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C
InChIKey: KLSHYRCXYZZWFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.64, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccncc1
InChIKey: KUVDBGQRAUIWGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: UEQGRPBCHZRURB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1
InChIKey: GQPZNEKXJZVZFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 1.75, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): Cl.O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: NWVQWEATHIBBPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.53, ALogP 3.89, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3occc3C)c(F)c1)C2=O
InChIKey: OFLFGTPTGVETJG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1F
InChIKey: HGRRBZCKZYRNEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1F
InChIKey: YSJGGZNDUKNWOG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1F
InChIKey: VFXGJBMGVJCVPD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)cc1F
InChIKey: VDMPFMWHJRGPBB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KZPMZJUWJIEYBH-DUQWPARQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant KOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HOTGVXAUSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: ZFQQCJCOZGMLDR-NZQKXSOJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 397.48, ALogP 4.57, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): Cc1ccc(C(C)(C)O)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIKey: QLTCKDVHRJIRHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.49, ALogP 3.98, HBA 5, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: MFEYEMJHPUUNEY-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 346.32, ALogP 1.32, HBA 6, HBD 2, PSA 144.76, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
InChIKey: XKAQRWFXAWNZKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to recombinant 5-HT7 receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.58, ALogP 5.44, HBA 5, HBD 0, PSA 37.71, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
InChIKey: WMPOYDYTKCFORM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to recombinant 5-HT7 receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 455.6, ALogP 5.83, HBA 5, HBD 0, PSA 37.71, QED 0.31
Compound (SMILES): Cl.O=C(CCCCN1CCN(c2ccccc2O)CC1)n1c2ccccc2c2ccccc21
InChIKey: HOTMQGRIKYVWCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant 5-HT1D receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.55, ALogP 5.13, HBA 5, HBD 1, PSA 48.71, QED 0.43
Compound (SMILES): Cl.O=C(CCCCCN1CCN(c2ccccc2O)CC1)n1c2ccccc2c2ccccc21
InChIKey: OGPCEZKIXQTBRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to recombinant 5-HT2B receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 441.58, ALogP 5.52, HBA 5, HBD 1, PSA 48.71, QED 0.38
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4o3)cc2)[nH]1)C(C)C
InChIKey: QKFUCROVTLGTAV-VOIOCNMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A in HCV genotype 2b assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 778.91, ALogP 6.97, HBA 9, HBD 4, PSA 187.78, QED 0.11
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)cc12
InChIKey: RJVXWJADDFXFIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) using NAD as substrate incubated for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.31, ALogP 3.51, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): CC(C)[C@@H](C)n1cc(-c2cc(C(C)(C)O)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: MUDVASGRHKWSTJ-SNVBAGLBSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK2 in human PBMC assessed as reduction in IL-6-induced STAT1 phosphorylation preincubated for 5 mins followed by IL-6 stimulation for 15 to 60 mins by flow cytometry analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.45, ALogP 2.15, HBA 7, HBD 3, PSA 114.75, QED 0.66
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: RJTCPQUWULEEAK-GEWUYGHSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 468.56, ALogP 3.43, HBA 6, HBD 3, PSA 96.25, QED 0.39
Compound (SMILES): O=C(Cn1ncccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: URLFNGRPGJRFPI-YZUZCNPQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): O=C(Cn1cnccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: URTFFBLBZSMIET-YZUZCNPQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.2 channel expressed in Xenopus oocytes by two-intracellular microelectrode voltage clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): O=C(Cn1cccnc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: NLXXAPYWQLPUAG-QZNHQXDQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCCC5)c(OC)cc34)c(F)c2)c1O
InChIKey: LJSAOZBYSGZILH-FNTLCPBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 627.72, ALogP 7.02, HBA 8, HBD 3, PSA 117.54, QED 0.06
Compound (SMILES): O=C(Cn1ccccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: HSUZTUCBYOJAHK-SGIRGMQISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.2 channel expressed in Xenopus oocytes by two-intracellular microelectrode voltage clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.51, ALogP 2.88, HBA 5, HBD 3, PSA 83.36, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)n1ncccc1=O
InChIKey: PBXGYXYBIGMVQD-KBABAZTHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.2 channel expressed in Xenopus oocytes by two-intracellular microelectrode voltage clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.52, ALogP 2.84, HBA 6, HBD 3, PSA 96.25, QED 0.53
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)n1ncccc1=O
InChIKey: KJQNVVRQSWUQHQ-WWTKIRLPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.2 channel expressed in Xenopus oocytes by two-intracellular microelectrode voltage clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.51, ALogP 2.23, HBA 7, HBD 3, PSA 109.14, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2cccc(=O)n21
InChIKey: OZXUSBILVIKYQB-GEMTWJNPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.2 channel expressed in Xenopus oocytes by two-intracellular microelectrode voltage clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.55, ALogP 3.37, HBA 5, HBD 3, PSA 83.36, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1
InChIKey: HWPGRFRXZNLZEX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 581.68, ALogP 4.07, HBA 8, HBD 4, PSA 126.2, QED 0.28
Compound (SMILES): COc1cc(CN2CCN(C(=O)NCc3ccc(C(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3C)CC2)cc(OC)c1
InChIKey: GKUYUWKWQGAJPA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 609.73, ALogP 4.68, HBA 8, HBD 2, PSA 104.2, QED 0.31
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: XLKQPUKMAZZKTF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.61, ALogP 3.41, HBA 8, HBD 3, PSA 97.1, QED 0.44
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: HRENYLUIHAWKOD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP 3.8, HBA 8, HBD 3, PSA 97.1, QED 0.4
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: UUHHPKDLEFNZAP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.66, ALogP 4.19, HBA 8, HBD 3, PSA 97.1, QED 0.37
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: PBYCSFCOYVZDBM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 = 4667 nM (pChEMBL 5.329999923706055)
Descriptors: MW 532.69, ALogP 4.58, HBA 8, HBD 3, PSA 97.1, QED 0.33
Compound (SMILES): COc1cc(CN2CCN(CCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: IGOVDAPJIXBKMU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.66, ALogP 4.02, HBA 8, HBD 1, PSA 75.1, QED 0.43
Compound (SMILES): COc1cc(CN2CCN(CCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: FWHCOVUYSHAHBM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 = 8203 nM (pChEMBL 5.090000152587891)
Descriptors: MW 532.69, ALogP 4.41, HBA 8, HBD 1, PSA 75.1, QED 0.39
Compound (SMILES): COc1cc(CN2CCN(CCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: JMDBRPIWAAFYSL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.72, ALogP 4.8, HBA 8, HBD 1, PSA 75.1, QED 0.35
Compound (SMILES): COc1cc(CN2CCN(CCCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: DRWATOKSPFWENI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin induced IP1 accumulation pretreated for 30 mins measured 1 hr post Ab-Cryptate and IP1-d2 addition by HTRF assay
Measurement: IC50 = 7674 nM (pChEMBL 5.119999885559082)
Descriptors: MW 560.74, ALogP 5.19, HBA 8, HBD 1, PSA 75.1, QED 0.31
Compound (SMILES): Cc1ccc(C2CN(CCCSc3nnc(-c4ccc(-c5noc(C)n5)cc4)n3C)CCO2)cc1
InChIKey: WQOCUOYKDKZARU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: [3H]-Spiperone Binding Assay at hD3: [3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD3 or CHO-hD4, respectively), were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.3 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (4 μg and 12 μg of protein for CHO-hD3- and CHO-hD4 membranes, respectively) and lasted for 90 or 100 min (for hD3 or hD4 membranes, respectively) at 23° C. in a final volume of 500 μl. Non specific binding (NSB) was determined in the presence of 1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 l/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.015 to 4.0 nM. Ref: Mackenzie R. G. et al. (1994). Characterization of the human dopamine D3 receptor expressed in transfected cell lines. Eur. J. Pharmacol., 266:79-8.
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 490.63, ALogP 4.7, HBA 9, HBD 0, PSA 82.1, QED 0.26
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCCCC1
InChIKey: SNOYXNAOKVYMSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: [3H]-Spiperone Binding Assay at hD2 Recombinant Receptor: CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.08 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (2 μg of protein for CHO-hD2 membranes) and lasted for 120 min at 23° C. in a final volume of 1000 μl. Non specific binding (NSB) was determined in the presence of 0.1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software) or XLfit Version 5.2.0.0 (Copyright © 2006-2009 ID Business Solutions Ltd). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.011 to 3.0 nM. Ref: Durcan M. J. et al. (1995). Is Clozapine selective for the dopamine D4 receptor? Life Sciences, 57: 275-283. Petrus J. et al. (2001). Real-time analysis of dopamine: antagonist interactions at recombinant human D2long receptor upon modulation of its activation state. Brit. J. Pharmacol. 134, 88±97.
Measurement: Ki = 8913 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.59, ALogP 5.44, HBA 6, HBD 0, PSA 43.18, QED 0.4
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)nc1
InChIKey: GDIAQHPBSQUEQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.55, ALogP 3.55, HBA 8, HBD 1, PSA 99.16, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)cc1
InChIKey: UDVBAIMSAZRJGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.57, ALogP 4.16, HBA 7, HBD 1, PSA 86.27, QED 0.37
Compound (SMILES): O=C(O)CN(C1(c2ccc(-c3ccccc3OC(F)(F)F)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: YZMDTMVHQAUYGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 10 mins by LC-MS analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 571.52, ALogP 6.01, HBA 5, HBD 1, PSA 93.14, QED 0.3
Compound (SMILES): CC(=O)c1ccc(-c2nnc(SCCCN3CCOC(c4ccc(C(F)(F)F)cc4)C3)n2C)cc1
InChIKey: YSOFLAUQLXWHBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: [3H]-Spiperone Binding Assay at hD2 Recombinant Receptor: CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.08 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (2 μg of protein for CHO-hD2 membranes) and lasted for 120 min at 23° C. in a final volume of 1000 μl. Non specific binding (NSB) was determined in the presence of 0.1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software) or XLfit Version 5.2.0.0 (Copyright © 2006-2009 ID Business Solutions Ltd). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.011 to 3.0 nM. Ref: Durcan M. J. et al. (1995). Is Clozapine selective for the dopamine D4 receptor? Life Sciences, 57: 275-283. Petrus J. et al. (2001). Real-time analysis of dopamine: antagonist interactions at recombinant human D2long receptor upon modulation of its activation state. Brit. J. Pharmacol. 134, 88±97.
Measurement: Ki = 22387 nM (pChEMBL 4.650000095367432)
Descriptors: MW 504.58, ALogP 5.26, HBA 7, HBD 0, PSA 60.25, QED 0.24
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1ccc(C(N)=O)cc1
InChIKey: ODRXDASPVTXFDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: [3H]-Spiperone Binding Assay at hD2 Recombinant Receptor: CHO cells stably expressing human dopamine receptor type 2, long variant (hD2L), coupled to Gα16 protein (CHO-Gα16-hD2L) were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.08 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (2 μg of protein for CHO-hD2 membranes) and lasted for 120 min at 23° C. in a final volume of 1000 μl. Non specific binding (NSB) was determined in the presence of 0.1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 μl/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software) or XLfit Version 5.2.0.0 (Copyright © 2006-2009 ID Business Solutions Ltd). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.011 to 3.0 nM. Ref: Durcan M. J. et al. (1995). Is Clozapine selective for the dopamine D4 receptor? Life Sciences, 57: 275-283. Petrus J. et al. (2001). Real-time analysis of dopamine: antagonist interactions at recombinant human D2long receptor upon modulation of its activation state. Brit. J. Pharmacol. 134, 88±97.
Measurement: Ki = 14454 nM (pChEMBL 4.840000152587891)
Descriptors: MW 523.56, ALogP 4.29, HBA 7, HBD 1, PSA 86.27, QED 0.27
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2ncco2)cc1
InChIKey: PMZOPKCHYGDQPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 529.59, ALogP 5.71, HBA 8, HBD 0, PSA 69.21, QED 0.21