lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncnc3)cc(-n3cccn3)c2[nH]1
InChIKey: FZCBZBWWMSICME-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.37, ALogP 2.35, HBA 6, HBD 3, PSA 113.41, QED 0.52
Compound (SMILES): CCNC(=O)Nc1nc2cc(-n3cnc(C(=O)NC4CC4)c3)cc(-n3cccn3)c2[nH]1
InChIKey: YVYGZNXCUWXRQN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 419.45, ALogP 1.97, HBA 7, HBD 4, PSA 134.55, QED 0.38
Compound (SMILES): CCNC(=O)Nc1nc2cc(-n3cnc(C(=O)NC4CC4)c3)cc(-c3ccccn3)c2[nH]1
InChIKey: XTMGTPTXHXWURI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.47, ALogP 2.84, HBA 6, HBD 4, PSA 129.62, QED 0.37
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)cc(-c3ncccc3F)c2[nH]1
InChIKey: JYWWBHCZYATUHE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 406.42, ALogP 3.27, HBA 5, HBD 3, PSA 104.7, QED 0.48
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccsc2)c1
InChIKey: PRLPUFDEFXKPJO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIKey: SRBVPINZWYJDTO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 503.63, ALogP 3.31, HBA 8, HBD 0, PSA 100.05, QED 0.31
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1
InChIKey: SBPHRMWQRABGTR-RRPNLBNLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1
InChIKey: SATRSUYMLHSAMT-FTJBHMTQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): CCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: FNNPSIGQQWCKKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 212.25, ALogP 3.11, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK2/cyclin B (unknown origin) after 30 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)ccc2[nH]1
InChIKey: KWSSMBHDMXPYIA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 281.32, ALogP 2.77, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccccc3)ccc2[nH]1
InChIKey: NPQDLAMGUSTRMY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 280.33, ALogP 3.37, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccsc2)c1
InChIKey: PRLPUFDEFXKPJO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIKey: SRBVPINZWYJDTO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 503.63, ALogP 3.31, HBA 8, HBD 0, PSA 100.05, QED 0.31
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1
InChIKey: SBPHRMWQRABGTR-RRPNLBNLSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1
InChIKey: SATRSUYMLHSAMT-FTJBHMTQSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): COc1ccc(-n2nc3c4ccccc4[nH]cc-3c2=O)cc1
InChIKey: KSKRJZMRHSNRBX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.31, ALogP 2.83, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HOCBJBNQIQQQGT-LJQANCHMSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/Cyclin-B1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccsc2)c1
InChIKey: PRLPUFDEFXKPJO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): COc1cc(C2=C(c3cn(COc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: GCWMGQFAGIVZCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 470.53, ALogP 4.74, HBA 6, HBD 1, PSA 70.95, QED 0.4
Compound (SMILES): COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc1
InChIKey: XIOUIJRUBUIKSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 304.35, ALogP 3.22, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HOCBJBNQIQQQGT-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/Cyclin-A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccsc2)c1
InChIKey: PRLPUFDEFXKPJO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Rap1A geranylgeranylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: ZFKGDYZACMFEDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 450.54, ALogP 4.48, HBA 6, HBD 1, PSA 70.95, QED 0.57
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HOCBJBNQIQQQGT-LJQANCHMSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human N-terminal GST-fused CDK4 (S4 to E303 residues)/cyclin D1 (Q4 to I295 residues) expressed in baculovirus infected Sf9 insect cells using RPPTLSPIPHIPR as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 26090 nM (pChEMBL 4.579999923706055)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): COc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: DUPIINAVKMGMHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.43, ALogP 3.24, HBA 5, HBD 1, PSA 61.72, QED 0.74
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HOCBJBNQIQQQGT-LJQANCHMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human full-length N-terminal GST-His6 fused CDK5 (M1 to P292 residues)/N-terminal His6-tagged p25 (A104 to R307 residues) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-QGZVFWFLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): CCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: FNNPSIGQQWCKKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for GABA-A alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 212.25, ALogP 3.11, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): CCCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: LPAODQAWVMEXKR-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 226.28, ALogP 3.5, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): CCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: FNNPSIGQQWCKKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 212.25, ALogP 3.11, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): COc1ccc(-n2nc3c4ccccc4[nH]cc-3c2=O)cc1
InChIKey: KSKRJZMRHSNRBX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.31, ALogP 2.83, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1
InChIKey: VKXYLXZLODSKCD-QZTJIDSGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.41, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(ccn2C)c1
InChIKey: NBYYGODJBZAJJF-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.48, ALogP 2.86, HBA 3, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2occc2c1
InChIKey: KNSUADXKFTZSIZ-RTBURBONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.44, ALogP 3.12, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(c1)CCO2
InChIKey: BSAYMXGAHRLDCA-RTBURBONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 2.31, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1
InChIKey: VKXYLXZLODSKCD-QZTJIDSGSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.41, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(ccn2C)c1
InChIKey: NBYYGODJBZAJJF-WOJBJXKFSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.48, ALogP 2.86, HBA 3, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2occc2c1
InChIKey: KNSUADXKFTZSIZ-RTBURBONSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 3.12, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(c1)CCO2
InChIKey: BSAYMXGAHRLDCA-RTBURBONSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.45, ALogP 2.31, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
InChIKey: XDXWLKQMMKQXPV-QYQHSDTDSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14 (unknown origin) by bioluminescence assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 442.48, ALogP 4.56, HBA 6, HBD 3, PSA 114.59, QED 0.4
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
InChIKey: XDXWLKQMMKQXPV-QYQHSDTDSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14 (unknown origin) by mass spectrometry-based assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.48, ALogP 4.56, HBA 6, HBD 3, PSA 114.59, QED 0.4
Compound (SMILES): C[C@H](OC(=O)N[C@@H]1CN2CCC1CC2)c1ccccc1F
InChIKey: HQYLURGLNKLOQJ-XHDPSFHLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.35, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
InChIKey: XDXWLKQMMKQXPV-QYQHSDTDSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Binding affinity to METTL3/METTL14 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 442.48, ALogP 4.56, HBA 6, HBD 3, PSA 114.59, QED 0.4
Compound (SMILES): C[C@H](OC(=O)N[C@@H]1CN2CCC1CC2)c1ccccc1F
InChIKey: HQYLURGLNKLOQJ-XHDPSFHLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.35, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1
InChIKey: VKXYLXZLODSKCD-QZTJIDSGSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.41, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(ccn2C)c1
InChIKey: NBYYGODJBZAJJF-WOJBJXKFSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.48, ALogP 2.86, HBA 3, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2occc2c1
InChIKey: KNSUADXKFTZSIZ-RTBURBONSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 3.12, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(c1)CCO2
InChIKey: BSAYMXGAHRLDCA-RTBURBONSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.45, ALogP 2.31, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1
InChIKey: VKXYLXZLODSKCD-QZTJIDSGSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.41, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(ccn2C)c1
InChIKey: NBYYGODJBZAJJF-WOJBJXKFSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.48, ALogP 2.86, HBA 3, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2occc2c1
InChIKey: KNSUADXKFTZSIZ-RTBURBONSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 3.12, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(c1)CCO2
InChIKey: BSAYMXGAHRLDCA-RTBURBONSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha-1-beta-1-gamma-delta nAChR expressed in human TE671 cells by calcium influx assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.45, ALogP 2.31, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21
InChIKey: RGNXWPVNPFAADO-NSIKDUERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) after 30 mins by SDS-PAGE analysis
Measurement: IC50 = 37030 nM (pChEMBL 4.429999828338623)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: LYBUFKRQIFLTMP-XUAPAYBYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human N-terminal GST-tagged CDK5 (M1 to P292 residues)/p35NCK (M1 to R307 residues) expressed in baculovirus infected sf9 cells using RB-CTF as substrate by filter binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.38, ALogP 3.21, HBA 6, HBD 2, PSA 69.2, QED 0.4
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: SCDFUEMRXCQRSO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 530.63, ALogP 4, HBA 7, HBD 3, PSA 126.97, QED 0.16
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)c3ccccc3)ccc21
InChIKey: DENPNXDAJOUNRS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.51, ALogP 3.89, HBA 5, HBD 3, PSA 100.67, QED 0.41
Compound (SMILES): CCOC(=O)CCC(=O)Nc1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: NFDSFSRYJVNLCI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.53, ALogP 2.92, HBA 7, HBD 3, PSA 126.97, QED 0.3
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)CCC(=O)O)ccc21
InChIKey: UTTIMXNRMSCOLR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.47, ALogP 2.44, HBA 6, HBD 4, PSA 137.97, QED 0.38
Compound (SMILES): CCOC(=O)C[C@H](NC(=O)c1ccc2c(c1)OC(OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1
InChIKey: OCZVFIOUSILBIJ-RBQQCVMASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 24630 nM (pChEMBL 4.610000133514404)
Descriptors: MW 530.58, ALogP 3.29, HBA 7, HBD 3, PSA 144.04, QED 0.21
Compound (SMILES): CCOC(=O)C(C(=O)Nc1ccc2c(c1)OC(OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1
InChIKey: ICIKGKFLXMVVPA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 516.55, ALogP 3.15, HBA 7, HBD 3, PSA 144.04, QED 0.17
Compound (SMILES): CCOC(=O)CN(C(=O)c1ccc2c(c1)OC(OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1
InChIKey: ZAFQXFCKRWUKCR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 516.55, ALogP 3.08, HBA 7, HBD 2, PSA 135.25, QED 0.25
Compound (SMILES): CN1C(=O)C(OCc2ccc(C(=N)N)cc2)Oc2cc(C(=O)N(CC(=O)O)c3ccccc3)ccc21
InChIKey: VFLMZJNMYXEIDM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.5, ALogP 2.6, HBA 6, HBD 3, PSA 146.25, QED 0.33
Compound (SMILES): CN1C(=O)C(OCc2ccc(C(=N)N)cc2)Oc2cc(C(=O)Nc3ccccc3)ccc21
InChIKey: DKLZMGFTGWKNCD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 12080 nM (pChEMBL 4.920000076293945)
Descriptors: MW 430.46, ALogP 3.12, HBA 5, HBD 3, PSA 117.74, QED 0.41
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RYOHTLPDVCSHSF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1
InChIKey: GPTQJKRCZSLCPD-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.03, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RYOHTLPDVCSHSF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RYOHTLPDVCSHSF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)CC1CCC(C2)C12CN(CC(F)(F)F)S(=O)(=O)N2
InChIKey: IYFJURORHSNANJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)cc1
InChIKey: MNWXELRUSOMFCS-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccccc4F)cn3)cc2C1
InChIKey: TVOQHHUFTWLFQD-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4cccc(F)c4)cn3)cc2C1
InChIKey: BDNSLMRUQZNJGS-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)cc4F)cn3)cc2C1
InChIKey: JZUCDZGRVQKIAJ-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 538.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)c(F)c4)cn3)cc2C1
InChIKey: PPHJBMJSEUMYSD-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 538.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(Cl)cc4)cn3)cc2C1
InChIKey: LJZBSNCXOJLKNY-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 537.01, ALogP 4.77, HBA 4, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(Cl)c(Cl)c4)cn3)cc2C1
InChIKey: JAYWWVGRDYLXQP-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 571.45, ALogP 5.42, HBA 4, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F
InChIKey: JKOIUXVVGKZJDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1cccc(F)c1
InChIKey: KPILYJMXAJUQSK-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)cc1F
InChIKey: CUYLHLLGYQTBBV-OSWQYVSFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 552.57, ALogP 4.61, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)c(F)c1
InChIKey: XPXXEINDRPZKBX-WZOHSFFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 552.57, ALogP 4.61, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(Cl)cc1
InChIKey: HPQWCXZTMUQQRZ-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 551.03, ALogP 4.98, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: FEIXZFKKQUZLPW-WZOHSFFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 585.48, ALogP 5.64, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(N4CCC(C(F)(F)F)CC4)s3)cc2C1
InChIKey: DDBUSUIOOVEUAC-MIZPHKNDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 594.65, ALogP 5.16, HBA 5, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(-c4ccc(F)cc4)s3)cc2C1
InChIKey: RGYAICMEYBJRDC-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 537.6, ALogP 5.19, HBA 4, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncn(-c4ccc(F)cc4)n3)cc2C1
InChIKey: CKIKDJDGOCOXEI-YCRNBWNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 521.54, ALogP 3.65, HBA 5, HBD 1, PSA 80.12, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)cc4)cn3)cc2C1
InChIKey: IPBZZTDOABSBMR-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: ILNSWVUXAPSPEH-PVAVHDDUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 257.38, ALogP 3.04, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2
InChIKey: JEJFTTRHGBKKEI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.51, ALogP 4.78, HBA 6, HBD 0, PSA 55.38, QED 0.68
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: ILNSWVUXAPSPEH-PVAVHDDUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Non-competitive inhibition of rat alpha3beta4 nAChR expressed in KX cells assessed as reduction in current by whole-cell patch clamp assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 257.38, ALogP 3.04, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(N4CCC(C(F)(F)F)CC4)s3)cc2C1
InChIKey: DDBUSUIOOVEUAC-MIZPHKNDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 594.65, ALogP 5.16, HBA 5, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(-c4ccc(F)cc4)s3)cc2C1
InChIKey: RGYAICMEYBJRDC-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 537.6, ALogP 5.19, HBA 4, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncn(-c4ccc(F)cc4)n3)cc2C1
InChIKey: CKIKDJDGOCOXEI-YCRNBWNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 521.54, ALogP 3.65, HBA 5, HBD 1, PSA 80.12, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)cc4)cn3)cc2C1
InChIKey: IPBZZTDOABSBMR-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(N4CCC(C(F)(F)F)CC4)s3)cc2C1
InChIKey: DDBUSUIOOVEUAC-MIZPHKNDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 594.65, ALogP 5.16, HBA 5, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(-c4ccc(F)cc4)s3)cc2C1
InChIKey: RGYAICMEYBJRDC-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 537.6, ALogP 5.19, HBA 4, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncn(-c4ccc(F)cc4)n3)cc2C1
InChIKey: CKIKDJDGOCOXEI-YCRNBWNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 521.54, ALogP 3.65, HBA 5, HBD 1, PSA 80.12, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)cc4)cn3)cc2C1
InChIKey: IPBZZTDOABSBMR-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(N4CCC(C(F)(F)F)CC4)s3)cc2C1
InChIKey: DDBUSUIOOVEUAC-MIZPHKNDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 594.65, ALogP 5.16, HBA 5, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(-c4ccc(F)cc4)s3)cc2C1
InChIKey: RGYAICMEYBJRDC-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 537.6, ALogP 5.19, HBA 4, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncn(-c4ccc(F)cc4)n3)cc2C1
InChIKey: CKIKDJDGOCOXEI-YCRNBWNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 521.54, ALogP 3.65, HBA 5, HBD 1, PSA 80.12, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)cc4)cn3)cc2C1
InChIKey: IPBZZTDOABSBMR-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(N4CCC(C(F)(F)F)CC4)s3)cc2C1
InChIKey: DDBUSUIOOVEUAC-MIZPHKNDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 594.65, ALogP 5.16, HBA 5, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(-c4ccc(F)cc4)s3)cc2C1
InChIKey: RGYAICMEYBJRDC-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 537.6, ALogP 5.19, HBA 4, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncn(-c4ccc(F)cc4)n3)cc2C1
InChIKey: CKIKDJDGOCOXEI-YCRNBWNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 521.54, ALogP 3.65, HBA 5, HBD 1, PSA 80.12, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)cc4)cn3)cc2C1
InChIKey: IPBZZTDOABSBMR-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding constant for PIP5K2C kinase domain
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase tousled-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKI8
Assay: Binding constant for TLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q56UN5
Assay: Binding constant for YSK4 kinase domain
Measurement: Kd = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-JOCHJYFZSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Binding constant for PFTK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Binding constant for PKNB(M.tuberculosis) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49