lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccncc3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: HDLCAAPRCRFECO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length p110gamma using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.43, ALogP 5.01, HBA 6, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC[C@H](F)C[C@@H]2C)c(Cl)c1Cl)C(F)(F)F
InChIKey: USDMFVQYIFPILC-AVGNSLFASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 663.54, ALogP 4.81, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JQORWGARJVSRBA-QOTTZFGFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(Cl)c1Cl)C(F)(F)F
InChIKey: UTZQQYRSTGZNIH-STQMWFEESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.55, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) by Adapta assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIKey: VKHUYZPARSWSEB-KRLBWHOLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at full-length human RORgammat C393S mutant co-transfected with ROR response element by luciferase based reporter gene assay
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.51, ALogP 5.14, HBA 5, HBD 0, PSA 79.53, QED 0.55
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by Cyprotex-protocol assay
Measurement: IC50 > 199526.23 nM (pChEMBL 3.700000047683716)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of human GST-tagged USP9X CD (1554 to 1995 residues) expressed in Escherichia coli assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): CC(C)c1cc(CCN2CCc3cccc(C(=O)O)c32)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: CQQFREVZNRVIIM-RUZDIDTESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.56, ALogP 5.17, HBA 4, HBD 2, PSA 75.79, QED 0.55
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: NEVQUXDVNDJANK-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 942.57, ALogP 8.53, HBA 13, HBD 0, PSA 118.35, QED 0.04
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DTAWKPVZONNKTJ-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human recombinant NLuc/GPCR-fused H4R expressed in HEK293T cells measured after 30 mins by furimazine substrate based BRET assay
Measurement: Kd = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 401.58, ALogP 5.13, HBA 2, HBD 1, PSA 35.8, QED 0.31
Compound (SMILES): COCCOc1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1
InChIKey: ULTHNPFNYDDLIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 440.98, ALogP 4.74, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MVDANGVXAPKBMQ-JPRYDEJLSA-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 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1047.24
Compound (SMILES): Cc1cccc(C(=O)O)c1OCCc1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(C)C)c1
InChIKey: RMBUAWJTXKFYEO-XMMPIXPASA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement FD by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.53, ALogP 5.5, HBA 4, HBD 2, PSA 81.78, QED 0.52
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: WYKMWZDXNRNMFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.5, ALogP 5.79, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
InChIKey: UKYJKXMPIDEQFF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 532.6, ALogP 4.31, HBA 10, HBD 2, PSA 125.47, QED 0.36
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccncc3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: HDLCAAPRCRFECO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.43, ALogP 5.01, HBA 6, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JQORWGARJVSRBA-QOTTZFGFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2:PS lipid as substrate in presence of ATP after 1 hr by Adapta assay
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIKey: VKHUYZPARSWSEB-KRLBWHOLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at full-length human RORgammat C455S mutant co-transfected with ROR response element by luciferase based reporter gene assay
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 438.51, ALogP 5.14, HBA 5, HBD 0, PSA 79.53, QED 0.55
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: P51784
Assay: Inhibition of USP11 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): CC(C)c1cc(CCN2CCc3cccc(C(=O)O)c32)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: CQQFREVZNRVIIM-RUZDIDTESA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement FD by TR-FRET assay
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 442.56, ALogP 5.17, HBA 4, HBD 2, PSA 75.79, QED 0.55
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: NEVQUXDVNDJANK-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 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 942.57, ALogP 8.53, HBA 13, HBD 0, PSA 118.35, QED 0.04
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DTAWKPVZONNKTJ-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human recombinant NLuc/GPCR-fused H4R expressed in HEK293T cells measured after 30 mins by furimazine substrate based BRET assay
Measurement: Kd = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 401.58, ALogP 5.13, HBA 2, HBD 1, PSA 35.8, QED 0.31
Compound (SMILES): COCCOc1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1
InChIKey: ULTHNPFNYDDLIX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.98, ALogP 4.74, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MVDANGVXAPKBMQ-JPRYDEJLSA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1047.24
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: WYKMWZDXNRNMFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.5, ALogP 5.79, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
InChIKey: UKYJKXMPIDEQFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of FGR (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 532.6, ALogP 4.31, HBA 10, HBD 2, PSA 125.47, QED 0.36
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccncc3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: HDLCAAPRCRFECO-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.43, ALogP 5.01, HBA 6, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JQORWGARJVSRBA-QOTTZFGFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of His-tagged recombinant human full length PI3K p110gamma expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIKey: VKHUYZPARSWSEB-KRLBWHOLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human full-length RORgammaT expressed in Jurkat cells co-transfected with 5 copies of ROR response element after 18 hrs by luciferase based reporter gene assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 438.51, ALogP 5.14, HBA 5, HBD 0, PSA 79.53, QED 0.55
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin)
Measurement: IC50 > 199526.23 nM (pChEMBL 3.700000047683716)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5T5
Assay: Inhibition of USP16 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: NEVQUXDVNDJANK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 942.57, ALogP 8.53, HBA 13, HBD 0, PSA 118.35, QED 0.04
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DTAWKPVZONNKTJ-UHFFFAOYSA-M
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human recombinant NLuc/GPCR-fused H3R expressed in HEK293T cells measured after 30 mins by furimazine substrate based BRET assay
Measurement: Kd = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 401.58, ALogP 5.13, HBA 2, HBD 1, PSA 35.8, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MVDANGVXAPKBMQ-JPRYDEJLSA-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 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1047.24
Compound (SMILES): COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
InChIKey: UKYJKXMPIDEQFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 532.6, ALogP 4.31, HBA 10, HBD 2, PSA 125.47, QED 0.36
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JQORWGARJVSRBA-QOTTZFGFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant full length N-terminal GST-tagged human JNK3 expressed in baculovirus expression system using Ser/Thr-04 peptide as substrate after 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIKey: VKHUYZPARSWSEB-KRLBWHOLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as inhibition of T cell to Th17 differentiation by flow cytometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.51, ALogP 5.14, HBA 5, HBD 0, PSA 79.53, QED 0.55
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: TR-FRET assay (BRD2 BD1)
Measurement: IC50 = 25420 nM (pChEMBL 4.590000152587891)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of human GST-tagged USP19 (1 to 1290 residues) expressed in Escherichia coli assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: NEVQUXDVNDJANK-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 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 942.57, ALogP 8.53, HBA 13, HBD 0, PSA 118.35, QED 0.04
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DTAWKPVZONNKTJ-UHFFFAOYSA-M
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human recombinant NLuc/GPCR-fused H3R expressed in HEK293T cells measured after 30 mins by furimazine substrate based BRET assay
Measurement: Kd = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 401.58, ALogP 5.13, HBA 2, HBD 1, PSA 35.8, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MVDANGVXAPKBMQ-JPRYDEJLSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1047.24
Compound (SMILES): COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
InChIKey: UKYJKXMPIDEQFF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 532.6, ALogP 4.31, HBA 10, HBD 2, PSA 125.47, QED 0.36
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccncc3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: HDLCAAPRCRFECO-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 439.43, ALogP 5.01, HBA 6, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JQORWGARJVSRBA-QOTTZFGFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using tyrosine-6 peptide as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 13660 nM (pChEMBL 4.869999885559082)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIKey: VKHUYZPARSWSEB-KRLBWHOLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: RORgamma Assay: The RORγ assay system was purchased from Indigo Biosciences. This nuclear receptor assay utilizes a human cell line that has been engineered to express a hybrid form of the Human RAR-related Orphan Receptor Gamma (RORγ) at high levels. The N-terminal DNA binding domain (DBD) of the native RORγ receptor was substituted with the yeast GAL4-DBD to generate the GAL4-RORγ hybrid nuclear receptor. The reporter cell line is transfected with a plasmid that encodes the beetle luciferase gene under the control of the GAL4 upstream activating sequence (UAS). GAL4 binds to the UAS and increases transcription of downstream target genes. The GAL4-RORγ hybrid is constitutively active; therefore, the principle application of this reporter assay system is to screen test compounds to quantify inverse-agonist activities against human RORγ. To assess the RORγ inverse-agonist activity of the test compounds, reporter cells were plated in white 96-well plates in triplicate and were treated with DMSO (vehicle) or test compound (concentration ranges of 0.4-200 nM or 2-1000 nM) at 37° C. with 5% CO2 in a humidified atmosphere for 23 hours. After this incubation, luciferin was added to the wells and luciferase activity was determined by measuring the luminescence signal using a BMG Pherastar microplate reader. Viability was determined using the Live Cell Multiplex Assay (Indigo Biosciences). Values from test compound samples were normalized to those from DMSO-treated samples. Data were analyzed using GraphPad Prism version 6.00 for Windows (GraphPad Software, La Jolla Calif. USA). A non-linear regression analysis with log (inhibitor) vs. normalized response using a variable slope was applied to fit the data and determine the IC50 values for inhibition of RORγ and cell viability.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 438.51, ALogP 5.14, HBA 5, HBD 0, PSA 79.53, QED 0.55
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: TR-FRET assay (BRD2 BD2)
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K6
Assay: Inhibition of human GST-tagged USP20 expressed in Sf21 insect cells assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: NEVQUXDVNDJANK-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 942.57, ALogP 8.53, HBA 13, HBD 0, PSA 118.35, QED 0.04
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DTAWKPVZONNKTJ-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to recombinant human N- terminal NLuc-tagged H4R expressed in HEK293T cells by flow cytometry
Measurement: Kd = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 401.58, ALogP 5.13, HBA 2, HBD 1, PSA 35.8, QED 0.31
Compound (SMILES): COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
InChIKey: UKYJKXMPIDEQFF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 532.6, ALogP 4.31, HBA 10, HBD 2, PSA 125.47, QED 0.36
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length human GST-tagged SPHK1 expressed in baculovirus expression system using sphingosine lipid as substrate incubated for 60 mins in presence of ATP by Adapta assay
Measurement: IC50 = 13770 nM (pChEMBL 4.860000133514404)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: TR-FRET assay (BRD3 BD1)
Measurement: IC50 = 25802 nM (pChEMBL 4.590000152587891)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human GST-tagged USP21 CD (196 to 565 residues) expressed in Escherichia coli assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: NEVQUXDVNDJANK-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 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 942.57, ALogP 8.53, HBA 13, HBD 0, PSA 118.35, QED 0.04
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DTAWKPVZONNKTJ-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to recombinant human N- terminal NLuc-tagged H4R expressed in HEK293T cells by flow cytometry
Measurement: Kd = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 401.58, ALogP 5.13, HBA 2, HBD 1, PSA 35.8, QED 0.31
Compound (SMILES): COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
InChIKey: UKYJKXMPIDEQFF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 532.6, ALogP 4.31, HBA 10, HBD 2, PSA 125.47, QED 0.36
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human full length AURKA expressed in baculovirus expression system using Ser/Thr-01 peptide as substrate after 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 15970 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: TR-FRET assay (BRD3 BD2)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of human GST-tagged USP25 expressed in Escherichia coli assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: NEVQUXDVNDJANK-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 942.57, ALogP 8.53, HBA 13, HBD 0, PSA 118.35, QED 0.04
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DTAWKPVZONNKTJ-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Binding affinity to recombinant mouse N- terminal NLuc-tagged H4R expressed in HEK293T cells by flow cytometry
Measurement: Kd = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 401.58, ALogP 5.13, HBA 2, HBD 1, PSA 35.8, QED 0.31
Compound (SMILES): COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
InChIKey: UKYJKXMPIDEQFF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 532.6, ALogP 4.31, HBA 10, HBD 2, PSA 125.47, QED 0.36
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Inhibition of recombinant His-tagged human full length MAPKAPK3 expressed in baculovirus expression system using Ser/Thr-04 peptide as substrate after 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 23470 nM (pChEMBL 4.630000114440918)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET assay (BRD4 BD1)
Measurement: IC50 = 17442 nM (pChEMBL 4.760000228881836)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of human GST-tagged USP28 expressed in Escherichia coli assessed as cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ubiquitin-Rhodamine110-glycine as substrate by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: NEVQUXDVNDJANK-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 942.57, ALogP 8.53, HBA 13, HBD 0, PSA 118.35, QED 0.04
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DTAWKPVZONNKTJ-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Binding affinity to recombinant mouse N- terminal NLuc-tagged H4R expressed in HEK293T cells by flow cytometry
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.58, ALogP 5.13, HBA 2, HBD 1, PSA 35.8, QED 0.31
Compound (SMILES): Fc1ccc(C2CCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4cc(Cl)ncn4)C5)nc32)c(F)c1F
InChIKey: CQJPGWWRMJAIPD-YIPADXMWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.93, ALogP 4.39, HBA 7, HBD 1, PSA 71.76, QED 0.43
Compound (SMILES): CCn1[nH]c2cc(-c3c(C)nc4c(OCc5ccc(-c6ccc(F)cc6)cc5)cccn34)ccc2c1=O.Cl
InChIKey: DXHSICWUAHWKJF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.55, ALogP 6.36, HBA 5, HBD 1, PSA 64.32, QED 0.29
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3c(F)cnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: UJKYDCHTPZHTEW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 490.42, ALogP 4.87, HBA 7, HBD 2, PSA 111.19, QED 0.34
Compound (SMILES): COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
InChIKey: UKYJKXMPIDEQFF-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.6, ALogP 4.31, HBA 10, HBD 2, PSA 125.47, QED 0.36
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)n1
InChIKey: XKKPUSBAPFUJJA-ZSBFGKGUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 442.47, ALogP 3.12, HBA 9, HBD 1, PSA 88.14, QED 0.66
Compound (SMILES): Brc1cncc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)c1.Cl
InChIKey: GSMGGBUIWHAUJW-UVXXMUEBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 269.14, ALogP 1.97, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): C[C@H](CCCNCCCO)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: OALVYUVMFPBDIQ-WSZKGZBVSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.76, ALogP 5.31, HBA 4, HBD 4, PSA 72.72, QED 0.28
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccncc3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: HDLCAAPRCRFECO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.43, ALogP 5.01, HBA 6, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): Cc1ccc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)cn1.Cl
InChIKey: YCFGXCSZPHTCMX-NMMPVGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 204.27, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)ccn1
InChIKey: GIDDAGWISFCFQW-CBPFSQIZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.55, ALogP 4.74, HBA 7, HBD 1, PSA 68.1, QED 0.51
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)NCCCC[C@H](C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: KVAQWDSPULTKDL-WIOYKYSPSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response measured after 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1804.05
Compound (SMILES): Cc1ccccc1Nc1nc(NC2CC2)ncc1Cl
InChIKey: ZRNBMFSRMMNDAY-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.76, ALogP 3.76, HBA 4, HBD 2, PSA 49.84, QED 0.89
Compound (SMILES): Fc1ccc(C2CCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)c(F)c1F
InChIKey: HCLKTNUKPJYBPJ-QRWWSQIYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 508.47, ALogP 4.97, HBA 6, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: ANELJGXPPPDOLX-DZJKQVLUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV NS3/4a protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 916.93, ALogP 1.27, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): CC[C@H](C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: XGCZRGJUCNQVCO-KQFRZQFWSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of human integrin alphaL beta2 assessed as reduction in integrin alphaL beta2/ICAM1 protein-protein interaction by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 596.77, ALogP 5.76, HBA 7, HBD 2, PSA 114.4, QED 0.31
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccc2)ncc1Cl
InChIKey: NOOFBPBPJIKXSG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.79, ALogP 4.93, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: JGDNHJUPUALXCY-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 558.03, ALogP 5.28, HBA 7, HBD 3, PSA 124.7, QED 0.21