lovingscience/chembl-v37-raw-activities huggingface dataset:
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-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta6 integrin receptor (unknown origin) by cell-based ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1c(F)cccc1Cl
InChIKey: MNTDTISHGOCURB-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 using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(Cl)c1Cl
InChIKey: SQQKRJSVRXBKQB-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 using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: BJQHXAMROLGKSV-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 using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: IQCPUPDYBUPHRL-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: IMFUMEKCOMLOPY-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)c1ccc2[nH]ncc2c1
InChIKey: CLGYEVZIDPLGSU-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 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2[nH]ncc2c1
InChIKey: SFDOMGAQGMFHNI-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 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1cnc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: JLABGNSHSHVIHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A 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: IC50 > 10000 nM (pChEMBL 5)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 0.386 nM (pChEMBL 9.40999984741211)
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 = 420 nM (pChEMBL 6.380000114440918)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A 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: IC50 > 10000 nM (pChEMBL 5)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A 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: IC50 > 10000 nM (pChEMBL 5)
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: RNA polymerase II subunit A C-terminal domain phosphatase SSU72 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP77
Assay: Inhibition of Ssu72 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC001 by fluorescent densitometry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC001 by fluorescent densitometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC001 by fluorescent densitometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC001 by fluorescent densitometry
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC001 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC001 by fluorescent densitometry
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 595.74, ALogP 1.85, HBA 7, HBD 4, PSA 145.16, QED 0.26
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: ZMKRLIQLFDZOLS-CIEAOGCXSA-N
Target: Proteasome subunit beta type-5 (SINGLE PROTEIN), Mus musculus
UniProt: O55234
Assay: Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 609.72, ALogP 3.34, HBA 6, HBD 3, PSA 126.13, 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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC001 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): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
InChIKey: FOEGBOXMDBPYEV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human GST-tagged DAGLalpha expressed in HEK293F cell membranes using 1-stearoyl-2-arachidonoyl-sn-glycerol as substrate preincubated for 20 mins followed by substrate addition by enzyme coupled natural substrate assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.57, ALogP 4.86, HBA 5, HBD 1, PSA 93.14, QED 0.49
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
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)N2CCCSc1cccc(F)c1
InChIKey: QOECKZUXJGSVMP-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 = 11 nM (pChEMBL 7.960000038146973)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
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: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 404.3, ALogP 4.2, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): O=C(Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: LOOXCVLUAQARJE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced NF-kappaB activation preincubated for 1 hr followed by MDP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.53, ALogP 4.14, HBA 4, HBD 2, PSA 76.02, QED 0.46
Compound (SMILES): C#CCOc1ccc2oc(=O)ccc2c1
InChIKey: BJPVWUGQYQUNTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 200.19, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(F)cc2)cc1
InChIKey: JGUIZDSDTXOOHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2343 nM (pChEMBL 5.630000114440918)
Descriptors: MW 319.36, ALogP 1.74, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(Cl)cc2)cc1
InChIKey: XEDQBNJZQCYXQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 960.5 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.82, ALogP 2.25, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1)Nc1ccc(F)cc1
InChIKey: LILXUVCZUBSSFA-ZDLGFXPLSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using EAIYAAPFAKKK substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using EAIYAAPFAKKK substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
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: 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 = 2.1 nM (pChEMBL 8.680000305175781)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using 3-Cyano-7-ethoxycoumarin substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 440.43, ALogP 4.25, HBA 3, HBD 4, PSA 106.85, QED 0.36
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2
InChIKey: CSGMIVCOTWOCPC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 60 mins by FLIPR assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.55, ALogP 4.12, HBA 6, HBD 1, PSA 58.97, QED 0.65
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 = 820 nM (pChEMBL 6.090000152587891)
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 = 9400 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(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 = 0.7 nM (pChEMBL 9.149999618530273)
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(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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 446.38, ALogP 3.97, HBA 5, HBD 1, PSA 52.88, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccnc3ccccc23)CC1)c1cn2ccccc2n1
InChIKey: OWKWAFZWCZQWNM-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 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 428.54, ALogP 3.21, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2ncnc3ccccc23)CC1)c1cn2ccccc2n1
InChIKey: HISGEOZMKTZBBP-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 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 429.53, ALogP 2.61, HBA 7, HBD 1, PSA 78.66, QED 0.46
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: 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 = 148 nM (pChEMBL 6.829999923706055)
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: 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 = 301 nM (pChEMBL 6.519999980926514)
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: 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 = 37 nM (pChEMBL 7.429999828338623)
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(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 = 49 nM (pChEMBL 7.309999942779541)
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: 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 = 22 nM (pChEMBL 7.659999847412109)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.45, ALogP 3.58, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: GDJCEVNDAZNLPF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 375.47, ALogP 3.68, HBA 5, HBD 0, PSA 47.36, QED 0.5
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 = 1880 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 = 955 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 = 2160 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 = 2670 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 = 5100 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 = 52010 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
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 = 829 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 = 6550 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 = 9140 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 = 12730 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 = 10750 nM (pChEMBL 4.96999979019165)
Descriptors: MW 343.47, ALogP 3.23, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CCOC(=O)c1cccc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)n1
InChIKey: SEOMUFTWAUVWQZ-DICHSLLOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-499 displacement binding analysis
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1cccc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)n1
InChIKey: SEOMUFTWAUVWQZ-HVIPQOSHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-499 displacement binding analysis
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1ccnc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)c1
InChIKey: XUEDXKOJFFAPRP-DICHSLLOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): Cn1cc([C@@]2(c3cccc(C(=O)O)n3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: SJPXJRVMKATQCT-HLADLETHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cn1cc([C@@]2(c3cncc(C(=O)O)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: SWKJCRBTZSASTH-FYBSXPHGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
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: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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 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 = 2 nM (pChEMBL 8.699999809265137)
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 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 = 5.2 nM (pChEMBL 8.279999732971191)
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 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 = 92.3 nM (pChEMBL 7.039999961853027)
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 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 = 2 nM (pChEMBL 8.699999809265137)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 = 37.9 nM (pChEMBL 7.420000076293945)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 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 = 137 nM (pChEMBL 6.860000133514404)
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 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 = 19.8 nM (pChEMBL 7.699999809265137)
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 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 = 29.4 nM (pChEMBL 7.53000020980835)
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 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 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 263.34, ALogP 3.14, HBA 2, HBD 1, PSA 31.92, QED 0.73