lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: PVXYYWORFYROCX-UHFFFAOYSA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15291
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 553.08, ALogP 4.72, HBA 6, HBD 4, PSA 116.72, QED 0.3
Compound (SMILES): CN(C)CCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: NKJYYWGDGSKPEW-LPYMAVHISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.5, ALogP 1.71, HBA 10, HBD 0, PSA 146.44, QED 0.26
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2n1
InChIKey: NJETXHOGHMMTEB-KPKJPENVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.03, HBA 4, HBD 1, PSA 74.59, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3c(OC)cncc3cc(C(N)=O)c21
InChIKey: XVSFEEKLBPRHRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.34, ALogP 2.99, HBA 4, HBD 2, PSA 90.23, QED 0.61
Compound (SMILES): COc1cccc2c1[nH]c1c3ccncc3cc(C(N)=O)c21
InChIKey: GQBQUBULFDQKBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.31, ALogP 2.98, HBA 3, HBD 2, PSA 81, QED 0.6
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccn1
InChIKey: WBWLQGYBHWVMKE-DHRITJCHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 491.49, ALogP 2.74, HBA 10, HBD 0, PSA 156.09, QED 0.21
Compound (SMILES): C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccccn1)c1cnn2ccc(C#N)cc12
InChIKey: QUOIBHFHLNBGGV-OGLMXYFKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 518.56, ALogP 3.19, HBA 10, HBD 0, PSA 150.1, QED 0.2
Compound (SMILES): CN(CCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: FCUSNDJMENFTMM-YZSQISJMSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 540.61, ALogP 1.93, HBA 11, HBD 0, PSA 149.68, QED 0.21
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccn1
InChIKey: QIGFDKVDGDNYSS-LGJNPRDNSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.51, ALogP 2.78, HBA 10, HBD 1, PSA 158.89, QED 0.22
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCN(C)C)c1cnn2ccc(Br)cc12
InChIKey: OSSKMBRJARMVDN-OEAKJJBVSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.43, ALogP 2.71, HBA 9, HBD 1, PSA 125.45, QED 0.25
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCNCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: CZWZZEUKNASAHM-UHFFFAOYSA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15291
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 579.12, ALogP 4.98, HBA 6, HBD 4, PSA 102.73, QED 0.31
Compound (SMILES): COc1ccc2[nH]cc(/C(C#N)=C(\N)c3cccnc3)c2c1
InChIKey: LUUWOTXLVLEYTC-VKAVYKQESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.33, ALogP 2.92, HBA 4, HBD 2, PSA 87.72, QED 0.73
Compound (SMILES): CN(CCN1CCOCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: PJBLMNWKWHJQJT-PCLIKHOPSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 526.58, ALogP 1.54, HBA 11, HBD 0, PSA 149.68, QED 0.23
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3c(OC)cncc3cc(C#N)c21
InChIKey: WAJNOEPHTZIWTO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 303.32, ALogP 3.76, HBA 4, HBD 1, PSA 70.93, QED 0.61
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CN(C)C)c21
InChIKey: SGHCQHPUOFFGKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 305.38, ALogP 3.94, HBA 3, HBD 1, PSA 41.15, QED 0.62
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OCCN1CCOCC1
InChIKey: AOXAAEQFLNMCLC-BUVRLJJBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 513.54, ALogP 1.48, HBA 11, HBD 0, PSA 155.67, QED 0.23
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(C(N)=O)c21
InChIKey: MWBWBNKXYNJCMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.31, ALogP 2.98, HBA 3, HBD 2, PSA 81, QED 0.6
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: UCWAWBWZKYMCRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4-cyclin D1 (unknown origin) using RB-152 fusion protein as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 5.03, HBA 1, HBD 1, PSA 36.1, QED 0.54
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccccn1)c1cnn2ccc(Br)cc12
InChIKey: ATMXKSOXUDBGFO-CVKSISIWSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 558.42, ALogP 3.74, HBA 9, HBD 1, PSA 135.1, QED 0.2
Compound (SMILES): CN(C)CCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: IHHGTHQQCPWJCF-BUVRLJJBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.57, ALogP 2.16, HBA 10, HBD 0, PSA 140.45, QED 0.24
Compound (SMILES): COc1ccc2[nH]c3c4c(OC)cncc4cc(C#N)c3c2c1
InChIKey: VTDMTVMKVZXVSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 303.32, ALogP 3.76, HBA 4, HBD 1, PSA 70.93, QED 0.61
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccccn1)c1cnn2ccc(C#N)cc12
InChIKey: UFGITOOKANCZLC-JVWAILMASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 504.53, ALogP 2.85, HBA 10, HBD 1, PSA 158.89, QED 0.22
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCN(C)C)c1cnn2ccc(C#N)cc12
InChIKey: JXAABJVXMHQJPG-BUVRLJJBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.54, ALogP 1.81, HBA 10, HBD 1, PSA 149.24, QED 0.27
Compound (SMILES): CNCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: OCKIBXWFWFCVNS-YDZHTSKRSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.52, ALogP 1.42, HBA 10, HBD 1, PSA 149.24, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc3c2c1C(C)NC(c1cccnc1)=C3C#N
InChIKey: OXUUZSHNBFNQQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 316.36, ALogP 3.63, HBA 4, HBD 2, PSA 73.73, QED 0.76
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]c(-c4cccnc4)c(C#N)c3c2c1
InChIKey: SMVHCOBBHAPLPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 2.95, HBA 4, HBD 2, PSA 94.56, QED 0.59
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(Cl)cc12
InChIKey: BACUCWJTACXWGE-WUXMJOGZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.73, ALogP 4.28, HBA 2, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccncc1)c1c[nH]c2ccccc12
InChIKey: BTRXIJCDFXCYMC-UKTHLTGXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): CCN(CC)CCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: LAWUZULWVPIZEA-PCLIKHOPSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 512.6, ALogP 2.55, HBA 10, HBD 0, PSA 140.45, QED 0.22
Compound (SMILES): CN(Cc1ccncc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: VSPKBGAMPVYLDO-VULFUBBASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 504.53, ALogP 2.8, HBA 10, HBD 0, PSA 150.1, QED 0.2
Compound (SMILES): CN(CCN1CCCCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: KJKKEUXQKMRBSJ-YZSQISJMSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 524.61, ALogP 2.69, HBA 10, HBD 0, PSA 140.45, QED 0.24
Compound (SMILES): CN(C)CCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MXOGXVOOBVIVJW-YDZHTSKRSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.52, ALogP 1.74, HBA 10, HBD 1, PSA 149.24, QED 0.28
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: HVMNEZGNJGWWQS-UHFFFAOYSA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15291
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 467.98, ALogP 4.62, HBA 5, HBD 3, PSA 87.62, QED 0.49
Compound (SMILES): N#Cc1cc2cccnc2c2[nH]c3ccccc3c12
InChIKey: DCTQGCUYSKHRQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): COc1ccc2c(n1)[nH]c1c3ccncc3cc(C#N)c21
InChIKey: RWAVDFHFFDMSHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.28, ALogP 3.14, HBA 4, HBD 1, PSA 74.59, QED 0.58
Compound (SMILES): CN(C)CCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: UZWYFVJGBGJHHK-OEAKJJBVSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 484.54, ALogP 1.77, HBA 10, HBD 0, PSA 140.45, QED 0.25
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CN)c21
InChIKey: JIPWXCWXQYQCQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 277.33, ALogP 3.34, HBA 3, HBD 2, PSA 63.93, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(/C(C#N)=C/c3cnccc3C)c2c1
InChIKey: GBUPPMITCRSUBA-NTUHNPAUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 3.94, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(-c3cc4cnccc4cc3NC(C)=O)c2c1
InChIKey: ZNBZVAGNLWMGJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.38, ALogP 4.35, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CNC(C)=O)c21
InChIKey: RJJPKHZEICLSQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 319.36, ALogP 3.51, HBA 3, HBD 2, PSA 67.01, QED 0.61
Compound (SMILES): CN(Cc1ccccn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JXBONZLAZJXGLS-VULFUBBASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 504.53, ALogP 2.8, HBA 10, HBD 0, PSA 150.1, QED 0.2
Compound (SMILES): COc1cccc2c1[nH]c1c3ccncc3cc(C#N)c21
InChIKey: UHOPJKMQVDXYAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCN(C)C)c1cnn2ccc(C#N)cc12
InChIKey: SJIXEBMUNVXCHL-PCLIKHOPSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.57, ALogP 2.16, HBA 10, HBD 0, PSA 140.45, QED 0.25
Compound (SMILES): N#Cc1cc2ccccn2c2nc3ccccc3c1-2
InChIKey: KTYYOPKGRHNARA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.27, ALogP 3.46, HBA 3, HBD 0, PSA 41.09, QED 0.47
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]c2c1
InChIKey: XVARKOKUVCKXQW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1CN(S(=O)(=O)c1ccc(C)cc1)c1ccccc1-2
InChIKey: FXNMFXLWNMGVAQ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant N-terminal His6-tagged IKK1/C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus infected insect cells using biotinylated IkappaBalpha peptide as substrate in presence of [gamma-33P]-ATP after 30 mins by resin-based scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.63, ALogP 3.38, HBA 8, HBD 1, PSA 141.66, QED 0.36
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): Cn1cnc2cc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)ccc21
InChIKey: XYDOBRWXUORDKH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 394.48, ALogP 1.49, HBA 6, HBD 2, PSA 79.62, QED 0.63
Compound (SMILES): COc1ccc2cc1CCC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1
InChIKey: TXERQVYATJRIAN-SSEXGKCCSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 617.7, ALogP 4.6, HBA 8, HBD 3, PSA 143.72, QED 0.29
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4)c4ncnc(N)c34)cc2o1
InChIKey: CSFRBEJXBYYYAO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 556.59, ALogP 4.84, HBA 10, HBD 2, PSA 146.75, QED 0.31
Compound (SMILES): Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12
InChIKey: NRFTWOHKIFMRFR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 524.32, ALogP 3.38, HBA 8, HBD 2, PSA 111.85, QED 0.35
Compound (SMILES): OC(COc1ccc(C2CCNCC2)cc1)CN1CCc2ccccc2C1
InChIKey: AGPIEDORPMCVOO-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 366.51, ALogP 2.95, HBA 4, HBD 2, PSA 44.73, QED 0.83
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4c(F)ccc(F)c43)ncn2)[C@H](O)[C@@H]1O
InChIKey: GBCVKWRKAADQSI-INWXXUQJSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.49, ALogP 0.6, HBA 9, HBD 5, PSA 159.69, QED 0.39
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(C3CCCC3)c(=O)c12
InChIKey: WZCZROOJBMBWTN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 388.48, ALogP 4.26, HBA 6, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3F)cc2)c2cc(C)ccc2n1
InChIKey: OXVKTAYGDZEXJL-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 449.92, ALogP 5.64, HBA 5, HBD 3, PSA 78.94, QED 0.35
Compound (SMILES): NC(=O)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1
InChIKey: GHUVJRQDWNSJDU-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 402.49, ALogP 3.25, HBA 4, HBD 2, PSA 75.79, QED 0.64
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]c2c1
InChIKey: XVARKOKUVCKXQW-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillation counting
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(OC)c(N3CCN(C)CC3)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: PLCZCZWCIOPXGS-SAABIXHNSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell growth incubated for 2 days by alamar blue dye based assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 483.62, ALogP 2.36, HBA 9, HBD 4, PSA 128.87, QED 0.45
Compound (SMILES): Cc1cc(Nc2cc[nH]n2)nc(C[C@]2(c3n[nH]c(=O)o3)CC[C@H](Oc3cccc(Cl)c3F)CC2)n1.O=C(O)C(F)(F)F
InChIKey: AXIMOFOWQLPIJV-GUELYGRMSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP (803 to 916 residues) using kemptide as substrate and [gamma33P]ATP after 45 mins by liquid scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 499.93, ALogP 4.22, HBA 8, HBD 3, PSA 134.61, QED 0.34
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3F)cc2)c2cc(C)ccc2n1
InChIKey: OXVKTAYGDZEXJL-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 449.92, ALogP 5.64, HBA 5, HBD 3, PSA 78.94, QED 0.35
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]c2c1
InChIKey: XVARKOKUVCKXQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4)c4ncnc(N)c34)cc2o1
InChIKey: CSFRBEJXBYYYAO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 556.59, ALogP 4.84, HBA 10, HBD 2, PSA 146.75, QED 0.31
Compound (SMILES): Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12
InChIKey: NRFTWOHKIFMRFR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.32, ALogP 3.38, HBA 8, HBD 2, PSA 111.85, QED 0.35
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(OC)c(N3CCN(C)CC3)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: PLCZCZWCIOPXGS-SAABIXHNSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 483.62, ALogP 2.36, HBA 9, HBD 4, PSA 128.87, QED 0.45
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillation counting
Measurement: Ki = 4806 nM (pChEMBL 5.320000171661377)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4)c4ncnc(N)c34)cc2o1
InChIKey: CSFRBEJXBYYYAO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 556.59, ALogP 4.84, HBA 10, HBD 2, PSA 146.75, QED 0.31
Compound (SMILES): Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3O)c(=O)c12
InChIKey: NRFTWOHKIFMRFR-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.32, ALogP 3.38, HBA 8, HBD 2, PSA 111.85, QED 0.35
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: PVXYYWORFYROCX-UHFFFAOYSA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL3
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 553.08, ALogP 4.72, HBA 6, HBD 4, PSA 116.72, QED 0.3
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCNCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: CZWZZEUKNASAHM-UHFFFAOYSA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL3
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 579.12, ALogP 4.98, HBA 6, HBD 4, PSA 102.73, QED 0.31
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: HVMNEZGNJGWWQS-UHFFFAOYSA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL3
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 467.98, ALogP 4.62, HBA 5, HBD 3, PSA 87.62, QED 0.49
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: PVXYYWORFYROCX-UHFFFAOYSA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q03164
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 553.08, ALogP 4.72, HBA 6, HBD 4, PSA 116.72, QED 0.3
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCNCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: CZWZZEUKNASAHM-UHFFFAOYSA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q03164
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 579.12, ALogP 4.98, HBA 6, HBD 4, PSA 102.73, QED 0.31
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: HVMNEZGNJGWWQS-UHFFFAOYSA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q03164
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 467.98, ALogP 4.62, HBA 5, HBD 3, PSA 87.62, QED 0.49
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCCC4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: JMOLMCBABVAYTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 106.03 nM (pChEMBL 6.96999979019165)
Descriptors: MW 532.6, ALogP 3.03, HBA 7, HBD 2, PSA 108.47, QED 0.5
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: WAUDHZKWWFGTDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 112.89 nM (pChEMBL 6.949999809265137)
Descriptors: MW 536.58, ALogP 2.13, HBA 8, HBD 2, PSA 117.7, QED 0.33
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)CC(=O)CO4)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: KBBFVOAXWPUPGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 144.41 nM (pChEMBL 6.840000152587891)
Descriptors: MW 517.54, ALogP 3.33, HBA 7, HBD 1, PSA 111.3, QED 0.53
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(Cc4cc(C)no4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: STDZGEQBCPCVMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 108.17 nM (pChEMBL 6.96999979019165)
Descriptors: MW 560.03, ALogP 4.13, HBA 8, HBD 1, PSA 114.27, QED 0.36
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)COC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: RNBNWTNJAHJTMI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 110.06 nM (pChEMBL 6.960000038146973)
Descriptors: MW 537.04, ALogP 3.67, HBA 7, HBD 1, PSA 97.47, QED 0.48
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: SVYIKFBOHAXKMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 108.46 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.01, ALogP 3.01, HBA 7, HBD 2, PSA 108.47, QED 0.5
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: KZBVFYIUGYSPEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 192.99 nM (pChEMBL 6.710000038146973)
Descriptors: MW 574.06, ALogP 4.44, HBA 8, HBD 1, PSA 114.27, QED 0.35
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCCC4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: JVXAHOWOEKOGPU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 63.43 nM (pChEMBL 7.199999809265137)
Descriptors: MW 549.05, ALogP 3.55, HBA 7, HBD 2, PSA 108.47, QED 0.48
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: DTIVUYHHUOLVNC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 239.33 nM (pChEMBL 6.619999885559082)
Descriptors: MW 523.01, ALogP 3.01, HBA 7, HBD 2, PSA 108.47, QED 0.5
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCOCCO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: BMHREZWGYXVBCN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 86.05 nM (pChEMBL 7.070000171661377)
Descriptors: MW 553.04, ALogP 2.64, HBA 8, HBD 2, PSA 117.7, QED 0.32