lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIKey: BDLAKWIEWPJWSY-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 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 336.5, ALogP 4.54, HBA 3, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2C(c2ccc3sccc3c2)C1
InChIKey: QLQQUDCJVQOCBW-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 = 7.1 nM (pChEMBL 8.149999618530273)
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 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 = 6.7 nM (pChEMBL 8.170000076293945)
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 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 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.54, ALogP 5.47, HBA 3, HBD 0, PSA 6.48, QED 0.6
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 alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha2beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 > 10 nM (pChEMBL 8)
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-10/Integrin beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha10beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: OIDIFCINLNNUKU-UHFFFAOYSA-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 = 0.22 nM (pChEMBL 9.65999984741211)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus-infected BTI insect cells using p-tyramine as substrate measured for 45 mins in presence of MAOB inhibitor selegiline by continuous fluorescence-based method
Measurement: IC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 320.18, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
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: 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 = 0.46 nM (pChEMBL 9.34000015258789)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome subunit LMP7 in human MM.1R cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.78, ALogP 4.54, HBA 5, HBD 4, PSA 132.69, QED 0.22
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-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 = 9.4 nM (pChEMBL 8.029999732971191)
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(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 = 49 nM (pChEMBL 7.309999942779541)
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(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 = 8.9 nM (pChEMBL 8.050000190734863)
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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor by liquid scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
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(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 = 27 nM (pChEMBL 7.570000171661377)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.35, ALogP 2.27, HBA 6, HBD 3, PSA 120.05, QED 0.52
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1)Nc1ccc(F)cc1
InChIKey: LILXUVCZUBSSFA-ZDLGFXPLSA-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 = 11 nM (pChEMBL 7.960000038146973)
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: 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 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 488.5, ALogP 3.8, HBA 5, HBD 5, PSA 149.62, QED 0.25
Compound (SMILES): O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccccc4F)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: QBOWGZQRUNUQGL-ZDLGFXPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by hERG Tracer Red based fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
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 CHO cells assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by dopamine potency shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 E90A mutant expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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)c3cn4ccncc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: VRHJRFPPAACNSV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2LR expressed in CHO cells assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by dopamine potency shift assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.56, ALogP 3.17, HBA 8, HBD 1, PSA 91.55, QED 0.49
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCC2
InChIKey: FFIZZPFJAXHTDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.43, ALogP 2.6, HBA 5, HBD 0, PSA 47.36, QED 0.79
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]SS-14 from human SSTR2 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): CN1Cc2ccccc2C(c2ccc3sccc3c2)C1
InChIKey: MHFUBIDIXOMIAL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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 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 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
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 E90A 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 E90A mutant expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4
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-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Antagonist activity at alpha4beta7 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 > 10 nM (pChEMBL 8)
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 alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha2beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: OIDIFCINLNNUKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition measured for 15 mins by Ellman's method
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 320.18, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
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: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMWPTP (unknown origin)
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome subunit LMP7 in human MM.1S cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 624.78, ALogP 4.54, HBA 5, HBD 4, PSA 132.69, QED 0.22
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor by liquid scintillation counting
Measurement: Ki = 1057 nM (pChEMBL 5.980000019073486)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor by liquid scintillation counting
Measurement: Ki = 1861 nM (pChEMBL 5.730000019073486)
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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor by liquid scintillation counting
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccccc4F)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: QBOWGZQRUNUQGL-ZDLGFXPLSA-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 = 100 nM (pChEMBL 7)
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-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
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-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
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 E90Q mutant expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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)c3cn4ccncc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: VRHJRFPPAACNSV-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 504.56, ALogP 3.17, HBA 8, HBD 1, PSA 91.55, QED 0.49
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]SS-14 from human SSTR4 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): CN1Cc2ccccc2C(c2ccc3sccc3c2)C1
InChIKey: MHFUBIDIXOMIAL-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 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 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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
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 E90Q mutant expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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 E90Q mutant expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4
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-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
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: Dual specificity protein phosphatase 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVJ7
Assay: Inhibition of VHZ (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome subunit LMP7 in human RPMI8226 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta2 in human Raji cells incubated for 1 hr by BODIPY(FL)-LU-112 probe based competitive activity based protein profiling assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.78, ALogP 4.54, HBA 5, HBD 4, PSA 132.69, QED 0.22
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor by liquid scintillation counting
Measurement: Ki = 1381 nM (pChEMBL 5.860000133514404)
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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor by liquid scintillation counting
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor by liquid scintillation counting
Measurement: Ki = 1498 nM (pChEMBL 5.820000171661377)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human histamine H1 receptor by liquid scintillation counting
Measurement: Ki = 1207 nM (pChEMBL 5.920000076293945)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor by liquid scintillation counting
Measurement: Ki = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
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: Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]SS-14 from human SSTR5 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): CN1Cc2ccccc2C(c2ccc3sccc3c2)C1
InChIKey: MHFUBIDIXOMIAL-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 = 1.2 nM (pChEMBL 8.920000076293945)
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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
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: Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
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: Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4
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: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of PTPgamma (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome subunit LMP7 in human KMS12PE cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta2 in human Raji cells incubated for 1 hr by BODIPY(FL)-LU-112 probe based competitive activity based protein profiling assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.78, ALogP 4.54, HBA 5, HBD 4, PSA 132.69, QED 0.22
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor by liquid scintillation counting
Measurement: Ki = 2434 nM (pChEMBL 5.610000133514404)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human histamine H1 receptor by liquid scintillation counting
Measurement: Ki = 4149 nM (pChEMBL 5.380000114440918)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human histamine H1 receptor by liquid scintillation counting
Measurement: Ki = 977 nM (pChEMBL 6.010000228881836)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR12935 from human dopamine transporter by liquid scintillation counting
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human histamine H1 receptor by liquid scintillation counting
Measurement: Ki = 1009 nM (pChEMBL 6)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: MGDSRFOVDPARJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
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: 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 = 217 nM (pChEMBL 6.659999847412109)
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: 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 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4
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: Dual specificity protein phosphatase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W6
Assay: Inhibition of MKP5 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome subunit LMP7 in human LR5 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta1 in human Raji cells incubated for 1 hr by Cy5-NC-001 probe based competitive activity based protein profiling assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.78, ALogP 4.54, HBA 5, HBD 4, PSA 132.69, QED 0.22
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human histamine H1 receptor by liquid scintillation counting
Measurement: Ki = 1719 nM (pChEMBL 5.760000228881836)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR12935 from human dopamine transporter by liquid scintillation counting
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR12935 from human dopamine transporter by liquid scintillation counting
Measurement: Ki = 1081 nM (pChEMBL 5.96999979019165)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human Norepinephrine transporter by liquid scintillation counting
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]GBR12935 from human dopamine transporter by liquid scintillation counting
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
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: Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
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 human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
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 human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4
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: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14