lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3c(F)cccc3C(F)(F)F)OCC4)cc12
InChIKey: AOISQQKLSIPOKV-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 456.4, ALogP 5.19, HBA 5, HBD 1, PSA 75.86, QED 0.43
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3ccc(F)cc3C)cc12
InChIKey: XYQDAYZDRBKPNR-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 403.42, ALogP 3.87, HBA 6, HBD 1, PSA 88.75, QED 0.56
Compound (SMILES): CCCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: IUANAOOYXSYVNH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 438.58, ALogP 6.09, HBA 7, HBD 1, PSA 60.56, QED 0.4
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3c(F)cccc3C(F)(F)F)OCC4)cc12
InChIKey: AOISQQKLSIPOKV-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 456.4, ALogP 5.19, HBA 5, HBD 1, PSA 75.86, QED 0.43
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3ccc(F)cc3C)cc12
InChIKey: XYQDAYZDRBKPNR-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 403.42, ALogP 3.87, HBA 6, HBD 1, PSA 88.75, QED 0.56
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)ncn1
InChIKey: HOLLEZFBSXELQT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.5, ALogP 4.44, HBA 8, HBD 2, PSA 119.24, QED 0.41
Compound (SMILES): O=C1Cc2ccccc2N1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: AMHJQGDUWPMROH-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 3732 nM (pChEMBL 5.429999828338623)
Descriptors: MW 392.41, ALogP 4.02, HBA 3, HBD 1, PSA 45.47, QED 0.57
Compound (SMILES): CN1c2cc(-c3cn[nH]c3)sc2C(=O)NC1(C)C
InChIKey: VNTUKFJCXSQELD-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 262.34, ALogP 2.05, HBA 4, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): CCCCCCn1cnc2c(Nc3cc(OC)cc(OC)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: BORSNSYPCDXWBZ-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 467.62, ALogP 4.85, HBA 9, HBD 3, PSA 112.14, QED 0.34
Compound (SMILES): CCCCc1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1.Cl
InChIKey: CPVKDGDXLROZPY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.52, ALogP 6.54, HBA 3, HBD 0, PSA 26.53, QED 0.36
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: HNMMWAAAODRLHV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 523.57, ALogP 2.13, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): CCCCn1cnc2c(Nc3ccc(Cl)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: UIIZAHJFDOZUIV-JCNLHEQBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 413.96, ALogP 4.71, HBA 7, HBD 3, PSA 93.68, QED 0.52
Compound (SMILES): CCOc1cc(Cl)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: MLTGOCWSTUBXGD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.01, ALogP 4.9, HBA 9, HBD 2, PSA 118.99, QED 0.35
Compound (SMILES): O=C1C(c2ccccc2)CCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: GBLCFAROOXONNX-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 434.49, ALogP 4.84, HBA 3, HBD 1, PSA 45.47, QED 0.49
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: PUCVEYOUKRMRRQ-OAHLLOKOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): O=C1C2CC2CN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: NOOIIOJGBZCOSW-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 356.37, ALogP 2.91, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCOC6)c5c4)n3)ccc2C1
InChIKey: HGWUNKFSUJLASO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 491.55, ALogP 4.56, HBA 8, HBD 1, PSA 80.99, QED 0.44
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C4CCN(CC6CC6)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: DZDDEICDXJYDRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 572.71, ALogP 6.03, HBA 8, HBD 1, PSA 75, QED 0.29
Compound (SMILES): CC1CNC(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIKey: RSGGBJVXPLVEJD-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 373.4, ALogP 3.09, HBA 3, HBD 2, PSA 57.5, QED 0.74
Compound (SMILES): CCS(=O)(=O)C(C)(C)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: YGCAKLBHKRAIAW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.49, ALogP 2.65, HBA 8, HBD 1, PSA 111.3, QED 0.73
Compound (SMILES): CS(=O)(=O)Cc1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: IPAWIEAHHPWPAU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.41, ALogP 1.52, HBA 8, HBD 1, PSA 111.3, QED 0.8
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2nnn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: KNVOFWNBZNIMKY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 563.59, ALogP 1.94, HBA 12, HBD 0, PSA 133.39, QED 0.34
Compound (SMILES): O=C(c1cn(Cc2cncn2Cc2ccc(Br)cc2)cc1-c1cccc2ccccc12)N1CCOCC1
InChIKey: GUUIRIMAQGOLHT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) using H-ras as substrate
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 555.48, ALogP 5.84, HBA 5, HBD 0, PSA 52.29, QED 0.26
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C(C)N4CCCC4)C5)ncc3F)cc2n1C(C)C
InChIKey: AGNLNZIKBGWSFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 560.65, ALogP 5.17, HBA 8, HBD 1, PSA 92.07, QED 0.35
Compound (SMILES): CC(C)CCn1cnc2c(Nc3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: WSJUVPWAZCBRTD-SAABIXHNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.54, ALogP 4.3, HBA 7, HBD 3, PSA 93.68, QED 0.55
Compound (SMILES): CN1c2cc(-c3ccncc3)sc2C(=O)NC1(C)C
InChIKey: IGGVZMGXHOUJJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 273.36, ALogP 2.73, HBA 4, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: OKMNJCSWWXNIJM-OIDKVKGJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1558.93
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1cc(N2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: ZENJZLZEKPEWFK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 523.57, ALogP 1.68, HBA 10, HBD 0, PSA 105.92, QED 0.48
Compound (SMILES): CN1CCC=C(c2cnc(F)c(-c3ccccc3)c2)C1
InChIKey: ATCBIOUTXLXYDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as reduction in acetylcholine-induced peak current at -60 mV holding potential by electrophysiology method
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 268.33, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCCCC3N)nc12
InChIKey: NVTINYQXFHNHIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human N-terminal GST/His6-tagged CDK1 (M1 to M297 residues)/CyclinB1 (M1 to V433 residues) expressed in Sf9 insect cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: WBEAFTGSPZEEIR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.52, ALogP 4.13, HBA 9, HBD 2, PSA 118.99, QED 0.4
Compound (SMILES): CC(C)S(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
InChIKey: RDYWKKDTYJYIFF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471.51, ALogP 2.79, HBA 8, HBD 1, PSA 111.3, QED 0.71
Compound (SMILES): CC(C)C(c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1)S(C)(=O)=O
InChIKey: STMFFHAFMRXRTR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 459.49, ALogP 2.72, HBA 8, HBD 1, PSA 111.3, QED 0.73
Compound (SMILES): N[C@H]1CCN(c2cc3c(cc2F)n2ccnc2c(=O)n3C2CC2)C1
InChIKey: FBYRCTKKXBIHCM-JTQLQIEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase A2B2 using relaxed pNO1 as substrate
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.36, ALogP 1.66, HBA 6, HBD 1, PSA 68.56, QED 0.78
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(O)cc3)c3ncn(C4CCCCC4)c3n2)CC1
InChIKey: KOGLUWUFJRYZSL-JCNLHEQBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 421.55, ALogP 4.46, HBA 8, HBD 4, PSA 113.91, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AORRFKCUHQJLBK-UVCANAJLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1/CoREST (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2257.7
Compound (SMILES): CC(C)CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: BTTQBEBOAWSMQZ-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 427.98, ALogP 4.95, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C4CCN(C)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: XPDLSCYMKCJIOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 560.65, ALogP 5.03, HBA 8, HBD 1, PSA 92.07, QED 0.37
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3noc(C)c3C)cc2)n1
InChIKey: PEFQLFPPRNGLJD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.5, ALogP 4.44, HBA 8, HBD 2, PSA 119.24, QED 0.41
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)cc1N
InChIKey: ZVSCZFDPBANIAB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 219.27, ALogP 1.49, HBA 4, HBD 2, PSA 82, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KFTRADHAFRWNNK-SHJJBCCASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 1515.9
Compound (SMILES): Cc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: HXOISDVBEMOPLN-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 258.71, ALogP 3.49, HBA 1, HBD 2, PSA 48.65, QED 0.69
Compound (SMILES): O=C1OCCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: KCCFIQQBKNDLNR-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 4981 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.36, ALogP 3.28, HBA 4, HBD 1, PSA 54.7, QED 0.78
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(Cl)s3)cc21
InChIKey: QRWURIWWBKIGEH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 319.82, ALogP 3.51, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CS(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CCCCC1
InChIKey: PEAIAQIDLBELBZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 485.53, ALogP 3.18, HBA 8, HBD 1, PSA 111.3, QED 0.7
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(NC2CN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: UYGZJDPPAORFHR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 510.53, ALogP 1.05, HBA 11, HBD 1, PSA 127.6, QED 0.49
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)n2)c(OC)c1
InChIKey: WKDOKJKUKSSFSB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.56, ALogP 3.87, HBA 10, HBD 2, PSA 128.22, QED 0.38
Compound (SMILES): CC(C)N1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: ZJMBNXJFFNAENX-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 387.43, ALogP 3.58, HBA 3, HBD 1, PSA 48.71, QED 0.73
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2F)cc(C(C)(C)S(C)(=O)=O)n1
InChIKey: HPMXVGXKAMXVCU-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.49, ALogP 1.76, HBA 8, HBD 1, PSA 111.3, QED 0.81
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3CCC(C)C)cc(OC)c1
InChIKey: OCPYGBRBLVZLJX-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 453.59, ALogP 4.32, HBA 9, HBD 3, PSA 112.14, QED 0.44
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: PPBNWPJVTMPXIZ-CQSZACIVSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: HNMMWAAAODRLHV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 523.57, ALogP 2.13, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: JLIDFAZKTWWWCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 500.63, ALogP 4.59, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: PUCVEYOUKRMRRQ-OAHLLOKOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCOC6)c5c4)n3)ccc2C1
InChIKey: HGWUNKFSUJLASO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 4828 nM (pChEMBL 5.320000171661377)
Descriptors: MW 491.55, ALogP 4.56, HBA 8, HBD 1, PSA 80.99, QED 0.44
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C4CCN(CC6CC6)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: DZDDEICDXJYDRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1464 nM (pChEMBL 5.829999923706055)
Descriptors: MW 572.71, ALogP 6.03, HBA 8, HBD 1, PSA 75, QED 0.29
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2nnn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: KNVOFWNBZNIMKY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 563.59, ALogP 1.94, HBA 12, HBD 0, PSA 133.39, QED 0.34
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C(C)N4CCCC4)C5)ncc3F)cc2n1C(C)C
InChIKey: AGNLNZIKBGWSFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 666.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 560.65, ALogP 5.17, HBA 8, HBD 1, PSA 92.07, QED 0.35
Compound (SMILES): CN1c2cc(-c3ccncc3)sc2C(=O)NC1(C)C
InChIKey: IGGVZMGXHOUJJL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 273.36, ALogP 2.73, HBA 4, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: OKMNJCSWWXNIJM-OIDKVKGJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1558.93
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1cc(N2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: ZENJZLZEKPEWFK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.57, ALogP 1.68, HBA 10, HBD 0, PSA 105.92, QED 0.48
Compound (SMILES): CN1CCC=C(c2cnc(F)c(-c3ccccc3)c2)C1
InChIKey: ATCBIOUTXLXYDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as reduction in acetylcholine-induced peak current at -60 mV holding potential by electrophysiology method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.33, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CCF)CC6)cn5)ncc4F)cc3n21
InChIKey: PYAFOBDKPDBAIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 536.61, ALogP 4.68, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): Cc1csc(-c2cnc3ccn(Cc4ccc(C(F)(F)F)o4)c3c2)c1
InChIKey: ILCDOFUXUXWKBB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Modulation of recombinant human GluN1/GluN2B NMDA receptor expressed in mammalian cells assessed as inhibition of glutamate/glycine-induced intracellular calcium flux pretreated for 5 mins followed by glutamate/glycine addition measured after 5 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.38, ALogP 5.73, HBA 4, HBD 0, PSA 30.96, QED 0.47
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCCCC3N)nc12
InChIKey: NVTINYQXFHNHIJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (M1 to M298 residues)/CyclinA2 (M1 to V432 residues) expressed in Sf9 insect cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C4CCN(C)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: XPDLSCYMKCJIOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 615.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 560.65, ALogP 5.03, HBA 8, HBD 1, PSA 92.07, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KFTRADHAFRWNNK-SHJJBCCASA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1515.9
Compound (SMILES): Cc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: HXOISDVBEMOPLN-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.71, ALogP 3.49, HBA 1, HBD 2, PSA 48.65, QED 0.69
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(NC2CN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: UYGZJDPPAORFHR-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 510.53, ALogP 1.05, HBA 11, HBD 1, PSA 127.6, QED 0.49
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: PPBNWPJVTMPXIZ-CQSZACIVSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2C)CC1
InChIKey: DHQOXLRGBCLMFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1914 nM (pChEMBL 5.71999979019165)
Descriptors: MW 532.64, ALogP 5.04, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): O=C(CCN1CCc2ccccc2C1C1CCCCC1)NO
InChIKey: BJEWAMKJPNGORT-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 302.42, ALogP 3.06, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CN1c2cc(-c3cn[nH]c3)sc2C(=O)NC1(C)C
InChIKey: VNTUKFJCXSQELD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 262.34, ALogP 2.05, HBA 4, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): O=C(CCCCN1CCc2ccccc2C1c1ccccc1)NO
InChIKey: RREMAKLSNSMREF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 324.42, ALogP 3.31, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: HNMMWAAAODRLHV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 523.57, ALogP 2.13, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@@H]2CCCN(S(C)(=O)=O)C2)n1
InChIKey: PUCVEYOUKRMRRQ-OAHLLOKOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccc(C(=O)Nc3ccccc3N)cn2)cc1
InChIKey: XRDCTVBYPFNFSI-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagged human NCOR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 insect cells using HDAC substrate 3 measured after 30 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.53, ALogP 3.49, HBA 6, HBD 2, PSA 83.72, QED 0.52
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(O)C2)c1
InChIKey: OFBABNCAYHDFSH-KRWDZBQOSA-N
Target: CaM kinase II delta/gamma (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P15791
Assay: Inhibition of CaMK2gamma/delta in neonatal rat ventricular myocytes assessed as phospholamban phosphorylation after 4 hrs by Hoechst 33342 fluorescence based assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 505.65, ALogP 3.16, HBA 9, HBD 2, PSA 98.89, QED 0.36
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2nnn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: KNVOFWNBZNIMKY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 563.59, ALogP 1.94, HBA 12, HBD 0, PSA 133.39, QED 0.34
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1cc(N2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: ZENJZLZEKPEWFK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 523.57, ALogP 1.68, HBA 10, HBD 0, PSA 105.92, QED 0.48
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCCCC3N)nc12
InChIKey: NVTINYQXFHNHIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human N-terminal GST-tagged CDK4 (S4 to E303 residues)/CyclinD1 (Q4 to I295 residues) expressed in Sf9 insect cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1ccccc1)NO
InChIKey: IJOBHJNSELHMJE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.53, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(NC2CN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: UYGZJDPPAORFHR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 510.53, ALogP 1.05, HBA 11, HBD 1, PSA 127.6, QED 0.49
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: CEBMEQPREMCWOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 480.45, ALogP 3.56, HBA 8, HBD 2, PSA 96.78, QED 0.4
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: PPBNWPJVTMPXIZ-CQSZACIVSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: JLIDFAZKTWWWCN-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 500.63, ALogP 4.59, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(O)C2)c1
InChIKey: OFBABNCAYHDFSH-KRWDZBQOSA-N
Target: CaM kinase II alpha/beta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of CaMK2alpha/beta in neonatal rat cortical neurons assessed as phospholamban phosphorylation after 4 hrs by Hoechst 33342 fluorescence-based assay
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 505.65, ALogP 3.16, HBA 9, HBD 2, PSA 98.89, QED 0.36
Compound (SMILES): CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CCF)CC6)cn5)ncc4F)cc3n21
InChIKey: PYAFOBDKPDBAIO-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 536.61, ALogP 4.68, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCCCC3N)nc12
InChIKey: NVTINYQXFHNHIJ-UHFFFAOYSA-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-tagged CDK5 (M1 to P292 residues)/N-terminal His6-tagged p25NCK (A104 to R307 residues) expressed in Sf9 insect cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52