lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3cnsc3c2)C1
InChIKey: AQEBNLPGUGBPPZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 280.4, ALogP 3.87, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN(C)Cc1c(C(=O)NCCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)nc2ccccn12
InChIKey: WMXFRQFMQHQCBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from chimeric human D2 receptor possessing extracellular loop II of D3 receptor expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4
Compound (SMILES): CN(C)Cc1cccc2nc(C(=O)NCCCCN3CCN(c4cc(C(F)(F)F)nc(C(C)(C)C)n4)CC3)cn12
InChIKey: JUJJUAKPUFHLKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from chimeric human D2 receptor possessing extracellular loop II of D3 receptor expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)[C@H]3CC[C@H](c4ccccc4)CC3)CC2)cc(C(F)(F)F)n1
InChIKey: IHTMZOURUQYLLI-RQNOJGIXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by dopamine potency shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 545.69, ALogP 5.79, HBA 5, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CN(C)Cc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIKey: BDLAKWIEWPJWSY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 336.5, ALogP 4.54, HBA 3, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2[C@@H](c2ccc3sccc3c2)C1
InChIKey: QLQQUDCJVQOCBW-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2C(c2ccc3sccc3c2)C1
InChIKey: QLQQUDCJVQOCBW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2C(c2cc3ccccc3s2)C1
InChIKey: ZRXUBWRDOKMUIN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCCCC3)ccc2C(c2cc3ccccc3s2)C1
InChIKey: ULLMROULDBOCOZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 362.54, ALogP 5.47, HBA 3, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: ZNPDAYJZIRPRFQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 441.49, ALogP 4.1, HBA 6, HBD 1, PSA 101.07, QED 0.47
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1
InChIKey: CQDWPOURVPAZAM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-based ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.41, ALogP -0.52, HBA 5, HBD 6, PSA 170.29, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at alphavbeta8 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at alphavbeta8 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(Nc1cnc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: JLABGNSHSHVIHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as decrease in H2O2 production using p-tyramine as substrate incubated for 20 mins by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 307.14, ALogP 3.52, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: OIDIFCINLNNUKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.18, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cn1cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: IJGQJSMRACUEMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insect cells using p-tyramine as substrate measured for 45 mins in presence of MAOA inhibitor clorgyline by continuous fluorescence-based method
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 320.18, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Clc1ccc(/N=C/c2ccc3[nH]ncc3c2)cc1Cl
InChIKey: ODHPFVFFVLSYBF-REZTVBANSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as decrease in H2O2 production using p-tyramine as substrate incubated for 20 mins by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 290.15, ALogP 4.62, HBA 2, HBD 1, PSA 41.04, QED 0.69
Compound (SMILES): Cn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21
InChIKey: DHVDQXWHRNTAOC-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate by Dixon- plot analysis
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 304.18, ALogP 4.63, HBA 3, HBD 0, PSA 30.18, QED 0.63
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: UHNYITHLNFUAIN-VTNASVEKSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human RPMI8226 cells using BODIPY-epoxomicin by fluorescent densitometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 586.73, ALogP 1.37, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human RPMI8226 cells using BODIPY-epoxomicin by fluorescent densitometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: HCSMZVMWZMSHSC-LZNHGOJSSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human RPMI8226 cells using BODIPY-epoxomicin by fluorescent densitometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 624.78, ALogP 4.54, HBA 5, HBD 4, PSA 132.69, QED 0.22
Compound (SMILES): CC(Nc1cccc(Cl)c1F)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: GOYGSVJFUAFYBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Tyr308 Akt phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 517.01, ALogP 2.79, HBA 8, HBD 2, PSA 91.21, QED 0.48
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: ZCIKFKXYSZCGTE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Tyr308 Akt phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 439.49, ALogP 2.55, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): CC(Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: HVSBKTAFBBXIGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Tyr308 Akt phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 457.48, ALogP 2.68, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: JWFASRFEZHUZFO-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Tyr308 Akt phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.48, ALogP 2.68, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: UHNYITHLNFUAIN-ZMELPTPBSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human RPMI8226 cells using BODIPY-epoxomicin by fluorescent densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.73, ALogP 1.37, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: SIXKXOYWBKFIOX-CIEAOGCXSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human RPMI8226 cells using BODIPY-epoxomicin by fluorescent densitometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 615.77, ALogP 4.07, HBA 6, HBD 3, PSA 126.13, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: FMJXPOZPHSABSV-LCFAYYECSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human RPMI8226 cells using BODIPY-epoxomicin by fluorescent densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.74, ALogP 1.85, HBA 7, HBD 4, PSA 145.16, QED 0.26
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccccc2)Cc2ccccc21
InChIKey: FPVBNNFRXFWSAH-MLOMRDSWSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human RPMI8226 cells using BODIPY-epoxomicin by fluorescent densitometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.79, ALogP 4.02, HBA 5, HBD 4, PSA 137.23, QED 0.19
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccc(F)cc1
InChIKey: MPWWGTFDWDZHRM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1cccc(F)c1
InChIKey: QOECKZUXJGSVMP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccccc1F
InChIKey: QHLAPIQLWATZKM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): Cc1ccc(O)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: ZHMCGBRGDVCXLS-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of full length Nano-luc fused EPHB3 in human HEK-293T cells incubated for 2 hrs by cell based NanoBRET target engagement assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 333.35, ALogP 2.27, HBA 6, HBD 3, PSA 120.05, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: NHEYHWKFXOLIOV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 415.28, ALogP 4.67, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: ONHFEABHFHNJOU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 431.28, ALogP 4.38, HBA 6, HBD 1, PSA 78.79, QED 0.66
Compound (SMILES): CN1CCN(C(=O)C2(C(=O)Nc3cc(Cl)ccc3Cl)CC2)c2ccccc21
InChIKey: KWWIBMICKVLCQR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 404.3, ALogP 4.2, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1)Nc1ccc(F)cc1
InChIKey: LILXUVCZUBSSFA-ZDLGFXPLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly[Glu:Tyr] substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 1771.5 nM (pChEMBL 5.75)
Descriptors: MW 404.4, ALogP 3.61, HBA 3, HBD 4, PSA 103.09, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: LFKPJUFFMOTFRX-ODLFYWEKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) using EAIYAAPFAKKK substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 488.5, ALogP 3.8, HBA 5, HBD 5, PSA 149.62, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)cc1
InChIKey: HYDSSXBBNYALNP-UQQQWYQISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using KKKSPGEYVNIEFG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 584.68, ALogP 3.93, HBA 6, HBD 5, PSA 144.66, QED 0.18
Compound (SMILES): O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccccc4F)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: QBOWGZQRUNUQGL-ZDLGFXPLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using Vivid OOMR substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.43, ALogP 4.25, HBA 3, HBD 4, PSA 106.85, QED 0.36
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1
InChIKey: KDYAMWXNWWOJBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhibition of pergolide-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn2ccccc2n1
InChIKey: NOUYXTFEXJHBRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhibition of pergolide-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 446.38, ALogP 3.97, HBA 5, HBD 1, PSA 52.88, QED 0.56
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: MGDSRFOVDPARJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R S182I mutant expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3nc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
InChIKey: GZSHNIANTLMMJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 503.57, ALogP 4, HBA 6, HBD 2, PSA 90.04, QED 0.47
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4cccnc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: RJRFHPUWQFNLFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 504.56, ALogP 3.17, HBA 8, HBD 1, PSA 91.55, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccncc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: VRHJRFPPAACNSV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by dopamine potency shift assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 504.56, ALogP 3.17, HBA 8, HBD 1, PSA 91.55, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4nc(Cl)ccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: VCZAICHKRVTUHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 539.01, ALogP 3.82, HBA 8, HBD 1, PSA 91.55, QED 0.46
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN1CCCC1=N2
InChIKey: UVYNECUSQBZMSD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 313.45, ALogP 3.58, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)Cc1ccccc1-3
InChIKey: MIPWRXSZLNVAKQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 1879.32 nM (pChEMBL 5.730000019073486)
Descriptors: MW 363.46, ALogP 3.54, HBA 5, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCc1ccccc1-2
InChIKey: MIQVJQGPYICMPP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 389.5, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCc1ccccc1-3
InChIKey: VCKXKSQVWHZQHR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 2157.74 nM (pChEMBL 5.670000076293945)
Descriptors: MW 377.49, ALogP 3.73, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: PFYRGBJRPBPVMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 2673.01 nM (pChEMBL 5.570000171661377)
Descriptors: MW 403.53, ALogP 4.26, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCc1ccccc1-3
InChIKey: GLVFHGWUKQPBOF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 5093.31 nM (pChEMBL 5.289999961853027)
Descriptors: MW 391.52, ALogP 4.12, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: YGMTUJWKFDIKGP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 51999.6 nM (pChEMBL 4.28000020980835)
Descriptors: MW 386.46, ALogP 3.68, HBA 6, HBD 0, PSA 61.94, QED 0.49
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCC2
InChIKey: FFIZZPFJAXHTDR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.43, ALogP 2.6, HBA 5, HBD 0, PSA 47.36, QED 0.79
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: DWOXBDXTFVOWJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 827.94 nM (pChEMBL 6.079999923706055)
Descriptors: MW 315.42, ALogP 2.45, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCC2
InChIKey: SWZRIMBMJKPHQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 6546.36 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.46, ALogP 2.99, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCC3
InChIKey: DNOBRQKRZLULQE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 9141.13 nM (pChEMBL 5.039999961853027)
Descriptors: MW 329.44, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCCC2
InChIKey: DYDMQTJZQBAGEY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 12735.03 nM (pChEMBL 4.889999866485596)
Descriptors: MW 355.48, ALogP 3.38, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: KNXGHTSSGIZTSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 10739.89 nM (pChEMBL 4.96999979019165)
Descriptors: MW 343.47, ALogP 3.23, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cn1cc([C@@]2(c3cc(C(=O)O)ccn3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UHWQSESKOKODEV-HLADLETHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]SS-14 from human SSTR1 expressed in CHO cells by TopCount analyzer
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cn1cc([C@@]2(c3ccc(C(=O)O)cn3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: USKMQJPSLXOQLF-HLADLETHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 95600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3occc3c2)C1
InChIKey: YSXLAKJPPGTIOK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3ccoc3c2)C1
InChIKey: FKCXCDFQELSYLK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2cc3ccccc3o2)C1
InChIKey: HXJTYROTEDEIBT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2cccc3ccoc23)C1
InChIKey: SCNQXZMXILXZRI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3sccc3c2)C1
InChIKey: MHFUBIDIXOMIAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2ccccc2C(c2cc3ccccc3s2)C1
InChIKey: OADBNBUTUOPDJD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2ccccc2C(c2cccc3sccc23)C1
InChIKey: RLPCKFFTXOAFOK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3[nH]ccc3c2)C1
InChIKey: AAHLCKVWZXFMPB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 262.36, ALogP 3.75, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3cc[nH]c3c2)C1
InChIKey: CUFCKDTWFRBJEK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 262.36, ALogP 3.75, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3[nH]ncc3c2)C1
InChIKey: JRUNWUCFSINWFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 263.34, ALogP 3.14, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3cn[nH]c3c2)C1
InChIKey: DYQBWKPHLQJDJC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 263.34, ALogP 3.14, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3cnsc3c2)C1
InChIKey: AQEBNLPGUGBPPZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 280.4, ALogP 3.87, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN(C)Cc1c(C(=O)NCCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)nc2ccccn12
InChIKey: WMXFRQFMQHQCBJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R S182I mutant expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4
Compound (SMILES): CN(C)Cc1cccc2nc(C(=O)NCCCCN3CCN(c4cc(C(F)(F)F)nc(C(C)(C)C)n4)CC3)cn12
InChIKey: JUJJUAKPUFHLKF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3R S182I mutant expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4