lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling by cell based luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human primary neuronal cells assessed as reduction in amyloid beta 40
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
Target: HAT1/Rbap46 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14929
Assay: Inhibition of C-terminal FLAG tagged full length human HAT1/Rbap46 transfected in HEK293F cells using histone H4 peptide as substrate and 4-pentynoyl-CoA as cofactor preincubated for 10 mins followed by 4-pentynoyl-CoA addition and measured after 1 hr by amplex red dye based fluorescence analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 294.74, ALogP 4.31, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.66, ALogP 7.64, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
InChIKey: RSQPNXBTPUXMQN-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incuabted for 60 mins by TR-FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.36, ALogP 4.5, HBA 6, HBD 2, PSA 93.03, QED 0.41
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 294.74, ALogP 4.31, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cnc[nH]1
InChIKey: VEEGZPWAAPPXRB-YHYXMXQVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 211.22, ALogP 1.9, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.66, ALogP 7.64, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-]
InChIKey: PWUOOJVYZQILBG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Binding affinity to human CDK4/cyclinD1 using GST-pRB152 as substrate by chemiluminescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.74, ALogP 4.31, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 294.74, ALogP 4.31, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.74, ALogP 4.31, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.74, ALogP 4.31, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): CN(C)c1ncnc2nc[nH]c12
InChIKey: BVIAOQMSVZHOJM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/CycE using HHASPRK as substrate by ESI-MS analysis
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 163.18, ALogP 0.42, HBA 4, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): COc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-RAXLEYEMSA-N
Target: Casein kinase I delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta/CK1epsilon (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) expressed in Escherichia coli using histone as substrate in presence of [gamma32P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIKey: ZVTDLPBHTSMEJZ-JSZLBQEHSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV NS3/4a protease using Ac-DE-Dap(QXL520)-EE-Abu-shi-[COO]AS-C(5-FAMsp)-NH2 as substrate after 15 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.74, ALogP 4.31, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): Cn1ncc(-n2ncc3ccccc32)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: RGCGVSJFGLIPEO-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 562.41, ALogP 4.52, HBA 7, HBD 2, PSA 119.11, QED 0.3
Compound (SMILES): Cn1ncc(-n2cc(Br)cn2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: GIBVKJAUAVSEML-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 591.25, ALogP 4.13, HBA 7, HBD 2, PSA 119.11, QED 0.33
Compound (SMILES): Cc1cc(C)n(-c2cnn(C)c(=O)c2-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: CUHMDYJWYPNQOZ-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.41, ALogP 3.98, HBA 7, HBD 2, PSA 119.11, QED 0.37
Compound (SMILES): Cc1nccn1-c1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DPLDYOSZVXSHEI-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.38, ALogP 3.67, HBA 7, HBD 2, PSA 119.11, QED 0.38
Compound (SMILES): Cn1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: PGTKOGYRSWAQGX-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 590.39, ALogP 5.87, HBA 5, HBD 2, PSA 101.29, QED 0.28
Compound (SMILES): Cn1ncc(-c2ccsc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: VDAVCTZCHJAJJR-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 528.42, ALogP 4.91, HBA 6, HBD 2, PSA 101.29, QED 0.36
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)OCO3)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: PSWUVNHTPHGXNB-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 566.4, ALogP 4.58, HBA 7, HBD 2, PSA 119.75, QED 0.34
Compound (SMILES): Cn1ncc(-c2cccc(OC(F)(F)F)c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YOVYUHGVQIKEOH-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 606.38, ALogP 5.75, HBA 6, HBD 2, PSA 110.52, QED 0.26
Compound (SMILES): COc1ccc(-c2cnn(C)c(=O)c2-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)cc1
InChIKey: NDJMYLPSHMDPKZ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 552.41, ALogP 4.86, HBA 6, HBD 2, PSA 110.52, QED 0.32
Compound (SMILES): Cn1ncc(-c2ccc(F)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YZOVQSYKZPZDRM-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 540.38, ALogP 4.99, HBA 5, HBD 2, PSA 101.29, QED 0.34
Compound (SMILES): Cn1ncc(-c2ccc(C#N)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: RHXFXUSYPHIBOD-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 547.4, ALogP 4.72, HBA 6, HBD 2, PSA 125.08, QED 0.35
Compound (SMILES): Cn1ncc(-c2ccc(C(N)=O)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: CYCWDNHBPJXLCT-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 565.41, ALogP 3.95, HBA 6, HBD 3, PSA 144.38, QED 0.3
Compound (SMILES): Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YOUZAJBMSLTNRU-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 600.48, ALogP 4.25, HBA 7, HBD 2, PSA 135.43, QED 0.31
Compound (SMILES): CCc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: WJGBWZYBCVVZMH-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.34, ALogP 3.74, HBA 5, HBD 2, PSA 101.29, QED 0.54
Compound (SMILES): Cn1ncc(-c2ccccc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: CMHZKJXTYSOXKN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 522.39, ALogP 4.85, HBA 5, HBD 2, PSA 101.29, QED 0.36
Compound (SMILES): Cn1nccc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: FPRXGNGLIQZNBP-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.29, ALogP 3.18, HBA 5, HBD 2, PSA 101.29, QED 0.61
Compound (SMILES): Cc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: FOPAGNZNZJWJTG-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 460.32, ALogP 3.49, HBA 5, HBD 2, PSA 101.29, QED 0.59
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)c2nnn[nH]2)cc1
InChIKey: FOUDHXTZQKEKBC-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.35, ALogP 2.99, HBA 8, HBD 2, PSA 127.68, QED 0.4
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)NS(C)(=O)=O)cc1
InChIKey: UDLGQJHWEZPISX-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 553.42, ALogP 2.18, HBA 8, HBD 2, PSA 136.46, QED 0.44
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: DSRYWCFQVDZVPR-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.33, ALogP 3.1, HBA 6, HBD 2, PSA 93.45, QED 0.56
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)NO)cc1
InChIKey: RVZYPCNWXCGBGD-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.33, ALogP 2.61, HBA 7, HBD 3, PSA 122.55, QED 0.35
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=S)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: KAPPMFUDCROIMR-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.38, ALogP 3.72, HBA 6, HBD 2, PSA 93.45, QED 0.49
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cccn2C)C(=O)O)cc1
InChIKey: MNQPNRJJCPTCFB-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.43, ALogP 1.22, HBA 7, HBD 2, PSA 115.45, QED 0.61
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(C)noc2C)C(=O)O)cc1
InChIKey: KNSNCKFGKKFIGH-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.43, ALogP 1.49, HBA 8, HBD 2, PSA 136.55, QED 0.58
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2sccc2Cl)C(=O)O)cc1
InChIKey: CKVRPDLELYWMQI-AWEZNQCLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.9, ALogP 2.6, HBA 7, HBD 2, PSA 110.52, QED 0.58
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cccnc2Cl)C(=O)O)cc1
InChIKey: PWLBENPPAZYTLF-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 442.86, ALogP 1.93, HBA 7, HBD 2, PSA 123.41, QED 0.54
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cc(F)ccc2Cl)C(=O)O)cc1
InChIKey: GRCQDFIJVDYPTO-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.86, ALogP 2.67, HBA 6, HBD 2, PSA 110.52, QED 0.56
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(=O)O)cc1
InChIKey: VVRIPMSPBSGFPZ-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 477.3, ALogP 2.58, HBA 7, HBD 2, PSA 123.41, QED 0.54
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2ccc(S(C)(=O)=O)cc2Cl)C(=O)O)cc1
InChIKey: CIENDPDTDYSFMM-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.96, ALogP 1.94, HBA 8, HBD 2, PSA 144.66, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-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 Cdc7/Dbf4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: WZAQPWKZSBDCHK-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.42, ALogP 1.71, HBA 7, HBD 3, PSA 126.54, QED 0.6
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 247.3, ALogP 1.89, HBA 5, HBD 2, PSA 89.71, QED 0.86
Compound (SMILES): NC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: VSUTYZGOLFXQDG-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 359.37, ALogP 0.2, HBA 6, HBD 4, PSA 156.74, QED 0.57
Compound (SMILES): CC(C)Oc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: TZDZZJYFKROBLK-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 374.42, ALogP 1.89, HBA 6, HBD 3, PSA 122.88, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)cc1
InChIKey: LVXJRTHJNTVQTE-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.42, ALogP -0.25, HBA 7, HBD 4, PSA 173.81, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: BXBHQBATRBBMNC-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.43, ALogP 0.51, HBA 7, HBD 3, PSA 147.79, QED 0.64
Compound (SMILES): CC(C)c1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: JPHSILBVVGFZAR-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 358.42, ALogP 2.23, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(-c4cnco4)cc32)cc1
InChIKey: HLUXRVXOTIQDHH-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinA expressed in Baculovirus infected Sf9 cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 30 to 60 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.39, ALogP 1.76, HBA 7, HBD 3, PSA 139.68, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: OSOOMYVRUVOQLW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) using histone H1 as substrate by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.79, ALogP 1.76, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/CycE using HHASPRK as substrate by ESI-MS analysis
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: GGEWEQJWGGJUHO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 241.25, ALogP 1.61, HBA 5, HBD 2, PSA 89.71, QED 0.71
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(O)c23)n1
InChIKey: JYGNOLIKBUTZNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in insect cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inverse modulatory activity at gamma-secretase (unknown origin) assessed as increase in amyloid beta (1 to 42) level
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: WZAQPWKZSBDCHK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.42, ALogP 1.71, HBA 7, HBD 3, PSA 126.54, QED 0.6
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 247.3, ALogP 1.89, HBA 5, HBD 2, PSA 89.71, QED 0.86