lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli by surface plasmon resonance method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QUDFJWGWCAJQGK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 454.44, ALogP 4.59, HBA 7, HBD 2, PSA 111.19, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-TUFLPTIASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: MHIVVIRGAGOSGU-RMKNXTFCSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Non-competitive inhibition of Yersinia enterocolitica YopH assessed as inhibition constant using varying level of pNPP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 297.27, ALogP 3.19, HBA 4, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIKey: AXXYATYQRMPQSN-QUGAMOGWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using pyro-Glu-Gly-Arg-pNA substrate by spectrophotometry
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 595.05, ALogP 6.97, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3Cc4cn[nH]c4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: AIKGYQDFIJRQIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of NEK6 (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 507.99, ALogP 4.58, HBA 6, HBD 2, PSA 91.21, QED 0.35
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (333 to 460 residues) (unknown origin) by surface plasmon resonance method
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QUDFJWGWCAJQGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIPS, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 4.59, HBA 7, HBD 2, PSA 111.19, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-TUFLPTIASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIKey: AXXYATYQRMPQSN-QUGAMOGWSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human tissue kallikrein-1 by spectrophotometry
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 595.05, ALogP 6.97, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3Cc4cn[nH]c4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: AIKGYQDFIJRQIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of MAP4K3 (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 240.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 507.99, ALogP 4.58, HBA 6, HBD 2, PSA 91.21, QED 0.35
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of bromosporine-tracer from BRD4 (unknown origin) expressed in HEK293 cells by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QUDFJWGWCAJQGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIPS, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.44, ALogP 4.59, HBA 7, HBD 2, PSA 111.19, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-TUFLPTIASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human HT2A receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: TR-FRET assay (BRD2 BD1)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QUDFJWGWCAJQGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIPS, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.44, ALogP 4.59, HBA 7, HBD 2, PSA 111.19, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SADYRRFJQXPSEH-TUFLPTIASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human HT2A receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human HT2A receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: TR-FRET assay (BRD2 BD2)
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human HT2A receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human HT2A receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: TR-FRET assay (BRD3 BD1)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: TR-FRET assay (BRD3 BD2)
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell co-expressing Gqo5 membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET assay (BRD4 BD1)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell co-expressing Gqo5 membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell co-expressing Gqo5 membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell co-expressing Gqo5 membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET assay (BRD4 BD2)
Measurement: IC50 = 5843 nM (pChEMBL 5.230000019073486)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COc1c(OCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: JJWWDQCTTPDNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell co-expressing Gqo5 membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 898.52, ALogP 8.51, HBA 12, HBD 0, PSA 109.12, QED 0.04
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell co-expressing Gqo5 membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: TR-FRET assay (BRDT BD1)
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: TR-FRET assay (BRDT BD2)
Measurement: IC50 = 17451 nM (pChEMBL 4.760000228881836)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BET mutant TR-FRET assay (BRD2 BD1)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BET mutant TR-FRET assay (BRD2 BD2)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: BET mutant TR-FRETassay (BRD3 BD1)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: BET mutant TR-FRET assay (BRD3 BD2)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BET mutant TR-FRET assay (BRD4 BD1)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BET mutant TR-FRET assay (BRD4 BD2)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: BET mutant TR-FRET assay (BRDT BD1)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: BET mutant TR-FRET assay (BRDT BD2)
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BRD2 Bromoscan (DiscoverX)
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: BRD3 Bromoscan (DiscoverX)
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4 Bromoscan (DiscoverX)
Measurement: Kd = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: BRDT Bromoscan (DiscoverX)
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4 BD1 SPR
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4 BD2 SPR
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: NanoBRET
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: ATAD2A DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: ATAD2B DiscoverX BROMOscan
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: BAZ2A DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: BAZ2B DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: BRD1 DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BRD2(1) DiscoverX BROMOscan
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BRD2(2) DiscoverX BROMOscan
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: BRD3(1) DiscoverX BROMOscan
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: BRD3(2) DiscoverX BROMOscan
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4(1) DiscoverX BROMOscan
Measurement: Kd = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4(1,2) DiscoverX BROMOscan
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4(2) DiscoverX BROMOscan
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4(FULL-LENGTH,SHORT-ISO.) DiscoverX BROMOscan
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: BRD7 DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: BRD9 DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: BRDT(1) DiscoverX BROMOscan
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: BRDT(2) DiscoverX BROMOscan
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: BRPF1 DiscoverX BROMOscan
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: BRPF3 DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: CECR2 DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: CREBBP DiscoverX BROMOscan
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: EP300 DiscoverX BROMOscan
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: FALZ DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: GCN5L2 DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: PBRM1(2) DiscoverX BROMOscan
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: PBRM1(5) DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: PCAF DiscoverX BROMOscan
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: SMARCA2 DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: TAF1(2) DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Transcription initiation factor TFIID subunit 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZX4
Assay: TAF1L(2) DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: TRIM24(BROMO.) DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: TRIM24(PHD,Bromo.) DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: TRIM33(PHD,Bromo.) DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain and WD repeat-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSI6
Assay: WDR9(2) DiscoverX BROMOscan
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: GPCRScan assay: inhibition of D4
Measurement: Ki = 856.99 nM (pChEMBL 6.070000171661377)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: GPCRScan assay: inhibition of D4
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 485.92 nM (pChEMBL 6.309999942779541)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: GPCRScan assay: inhibition of 5-HT3
Measurement: Ki = 4456.49 nM (pChEMBL 5.349999904632568)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: GPCRScan assay: inhibition of 5-HT3
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 5843 nM (pChEMBL 5.230000019073486)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29
Compound (SMILES): COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: ZORLJXWXFABTPZ-CTNGQTDRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Cross screening panel
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 511.63, ALogP 5.6, HBA 8, HBD 1, PSA 87.23, QED 0.29