lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12
InChIKey: PCQPAKMJSYGXRE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human N-terminal GST-His6-fused CDK7 (M1 to F346 residues)/N-terminal His-tagged cyclin H (M1 to L323 residues)/N-terminal His6-tagged MAT1 (M1 to S306 residues) expressed in baculovirus infected Sf9 insect cells using (YSPTSPS)2KK as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 419.56, ALogP 4.2, HBA 7, HBD 3, PSA 105.4, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CLLGHLBOKBGPOO-BZOQINTHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 3734.22
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12
InChIKey: PCQPAKMJSYGXRE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human N-terminal GST-His6-fused CDK9 (M1 to F372 residues)/N-terminal His6-tagged cyclin T1 (M1 to K726 residues) expressed in baculovirus infected Sf9 insect cells using (YSPTSPS)2KK as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.56, ALogP 4.2, HBA 7, HBD 3, PSA 105.4, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CHQPVKQIKUZXJB-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 568.7, ALogP 3.35, HBA 10, HBD 3, PSA 132.03, QED 0.26
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1
InChIKey: BWQUDPIJOVHQMI-ANYOXOOPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.01, ALogP 5.81, HBA 6, HBD 1, PSA 60.56, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc3[nH]c(Cc4ccccc4)cc(=O)n3n2)cc1
InChIKey: CBSMOYQXHBJFIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Activation of recombinant human GABA receptor alpha1beta2gamma2 expressed in CHO cells in presence of GABA and measured for 120 secs by FMP dye based FLIPR assay
Measurement: EC50 = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 316.36, ALogP 2.98, HBA 4, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): CCn1nc(C2(C)CC2)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: QFTDBTQRSJWLDN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.53, ALogP 5.45, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)cc12
InChIKey: MVLQSAIIKQCXDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.43, ALogP 5.25, HBA 5, HBD 1, PSA 79.52, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)C)CCCC5)n3)cc2F)cn1
InChIKey: USLVHCPUMCNGMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.56, ALogP 5.84, HBA 7, HBD 1, PSA 60.56, QED 0.43
Compound (SMILES): CC(=CC#N)c1ccc(C)cc1Cl
InChIKey: QIBPVNPRJKCOFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABA-A alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 191.66, ALogP 3.58, HBA 1, HBD 0, PSA 23.79, QED 0.62
Compound (SMILES): CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc21
InChIKey: JWOWVKFLHKSOPE-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.39, ALogP 2.91, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc3[nH]c(Cc4ccccc4)cc(=O)n3n2)cc1
InChIKey: CBSMOYQXHBJFIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of recombinant human GABA receptor alpha1beta2gamma2 expressed in CHO cells at 30 uM in presence of GABA and measured for 120 secs by FMP dye based FLIPR assay (Rvb = 0.25 +/- 0.03 uM)
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 316.36, ALogP 2.98, HBA 4, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): CC(=CC#N)c1ccc(C)cc1Cl
InChIKey: QIBPVNPRJKCOFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABA-A alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 191.66, ALogP 3.58, HBA 1, HBD 0, PSA 23.79, QED 0.62
Compound (SMILES): CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc21
InChIKey: JWOWVKFLHKSOPE-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 337.39, ALogP 2.91, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12
InChIKey: PCQPAKMJSYGXRE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human N-terminal GST-His6-fused CDK7 (M1 to F346 residues)/N-terminal His-tagged cyclin H (M1 to L323 residues)/N-terminal His6-tagged MAT1 (M1 to S306 residues) expressed in baculovirus infected Sf9 insect cells using (YSPTSPS)2KK as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 419.56, ALogP 4.2, HBA 7, HBD 3, PSA 105.4, QED 0.29
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1
InChIKey: BWQUDPIJOVHQMI-ANYOXOOPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.01, ALogP 5.81, HBA 6, HBD 1, PSA 60.56, QED 0.52
Compound (SMILES): CCn1nc(C2(C)CC2)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: QFTDBTQRSJWLDN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.53, ALogP 5.45, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)cc12
InChIKey: MVLQSAIIKQCXDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.43, ALogP 5.25, HBA 5, HBD 1, PSA 79.52, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)C)CCCC5)n3)cc2F)cn1
InChIKey: USLVHCPUMCNGMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.56, ALogP 5.84, HBA 7, HBD 1, PSA 60.56, QED 0.43
Compound (SMILES): CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc21
InChIKey: JWOWVKFLHKSOPE-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.39, ALogP 2.91, HBA 8, HBD 2, PSA 121.67, QED 0.59
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1
InChIKey: BWQUDPIJOVHQMI-ANYOXOOPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.01, ALogP 5.81, HBA 6, HBD 1, PSA 60.56, QED 0.52
Compound (SMILES): CCn1nc(C2(C)CC2)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: QFTDBTQRSJWLDN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.53, ALogP 5.45, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)cc12
InChIKey: MVLQSAIIKQCXDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.43, ALogP 5.25, HBA 5, HBD 1, PSA 79.52, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)C)CCCC5)n3)cc2F)cn1
InChIKey: USLVHCPUMCNGMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.56, ALogP 5.84, HBA 7, HBD 1, PSA 60.56, QED 0.43
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1
InChIKey: BWQUDPIJOVHQMI-ANYOXOOPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.01, ALogP 5.81, HBA 6, HBD 1, PSA 60.56, QED 0.52
Compound (SMILES): CCn1nc(C2(C)CC2)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: QFTDBTQRSJWLDN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.53, ALogP 5.45, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)cc12
InChIKey: MVLQSAIIKQCXDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.43, ALogP 5.25, HBA 5, HBD 1, PSA 79.52, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)C)CCCC5)n3)cc2F)cn1
InChIKey: USLVHCPUMCNGMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.56, ALogP 5.84, HBA 7, HBD 1, PSA 60.56, QED 0.43
Compound (SMILES): CN1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: AJRQPBATKOPIKJ-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 359.38, ALogP 2.8, HBA 3, HBD 1, PSA 48.71, QED 0.78
Compound (SMILES): O=C1Cc2cc(-c3c(Cl)cccc3OC(F)(F)F)ccc2N1
InChIKey: KDQVOHZGLRUPLF-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.69, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C4CCN(CC(C)(C)O)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: DHDRSDPRAQJACL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 590.72, ALogP 5.39, HBA 9, HBD 2, PSA 95.23, QED 0.3
Compound (SMILES): CC(C)C1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: SMJQHCKLPYGUNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.39, ALogP 3.34, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: QFOOBTGRDJXRDB-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 274.71, ALogP 3.19, HBA 2, HBD 2, PSA 57.88, QED 0.75
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCCCN4CCOCC4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: GNRMZIZVRFJSOD-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 insect cells using PIP2 as substrate by HTRF colorimetric assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 586.62, ALogP 2.94, HBA 9, HBD 2, PSA 127.16, QED 0.27
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: VMPUMLROAZFJLO-OLAZPVKVSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1033.21
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: AJXDBLPSUPQKBJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.5, ALogP 4.44, HBA 8, HBD 2, PSA 119.24, QED 0.41
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCF)C5)ncc3F)cc2n1C(C)C
InChIKey: GZAGBRPFBCDRDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.53, ALogP 5.13, HBA 7, HBD 1, PSA 71.76, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)(C)C6)n3)nc2)CC1
InChIKey: WURCEOZSLIZNTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 518.62, ALogP 4.63, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CCC1CCCC(COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNLCBJQKFPOUQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.19, ALogP 4.29, HBA 6, HBD 0, PSA 73.4, QED 0.5
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1
InChIKey: AJXAXQOBZWUUQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 3363 nM (pChEMBL 5.46999979019165)
Descriptors: MW 486.6, ALogP 4.42, HBA 8, HBD 1, PSA 75, QED 0.43
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1C1CCN(C2CCCCC2)CC1.Cl.Cl
InChIKey: PXZHQMINCUERLD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 403.57, ALogP 5.73, HBA 4, HBD 0, PSA 29.77, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(C)C)C(=O)N2
InChIKey: ZHYGWCVMUOCJLZ-ZYXKLSSISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1517.83
Compound (SMILES): COc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3CCC(C)C)c(OC)c1
InChIKey: QAFUDDVHEZOOCU-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 5967 nM (pChEMBL 5.21999979019165)
Descriptors: MW 453.59, ALogP 4.32, HBA 9, HBD 3, PSA 112.14, QED 0.44
Compound (SMILES): CCC1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: ZERAOIGILUKWOF-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 386.44, ALogP 4.08, HBA 3, HBD 1, PSA 45.47, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: BSMLOLVDLSYQAE-CGNFZMFTSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1/CoREST preincubated for 5 mins followed by ART-(N,N-dimethyl-K)-QTARKSTGGKAPRKQLA substrate addition measured after 25 mins by fluorescence assay
Measurement: IC50 = 107.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 2250.72
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: MZDVYDDLVZYLGV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length human P110alpha (1 to 1068 residues)/N-terminal GST-fused p85alpha (1 to 724 residues) expressed in baculovirus expression system by ADP Hunter assay
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 474.55, ALogP -0.92, HBA 12, HBD 1, PSA 147.97, QED 0.49
Compound (SMILES): O=C1C(F)CCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: CTLHGLZELHMPOK-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 362.35, ALogP 3, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2ncccc12
InChIKey: HXMKWPMFPPPUON-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor/factor 7a (unknown origin)-induced factor 10 activation using S-2765 as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.21, ALogP 2.39, HBA 4, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): O=C1N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCCC1(F)F
InChIKey: ZZMRTGWTJZKBJZ-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 394.37, ALogP 3.69, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): CC1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C(=O)N1
InChIKey: FGWHERIFLCVYLT-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 373.4, ALogP 3.24, HBA 3, HBD 2, PSA 57.5, QED 0.74
Compound (SMILES): CC1CCC(=O)N1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: PFDBNPNOCYZVAO-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.39, ALogP 3.44, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)N(C)C)CC2)n1
InChIKey: JOBRATSASDSLNY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 553.6, ALogP 0.92, HBA 11, HBD 0, PSA 122.05, QED 0.42
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(Br)cn12)C1CCCCC1
InChIKey: ZGCKDVLTMBIQTH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.33, ALogP 5.34, HBA 4, HBD 1, PSA 46.4, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: OKMNJCSWWXNIJM-FPBFHTFZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1558.93
Compound (SMILES): CS(=O)(=O)C1(c2cc(-c3cnc(N)cc3F)nc(N3CCOCC3)n2)CC1
InChIKey: DUGIGJLFRHHMFE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.44, ALogP 1.13, HBA 8, HBD 1, PSA 111.3, QED 0.82
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4OC(C)C)n3)cc2)c1C
InChIKey: JELDXXKXSFSHOQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 497.55, ALogP 5.22, HBA 8, HBD 2, PSA 119.24, QED 0.34
Compound (SMILES): O=C(Nc1n[nH]c2ncc(-c3cncnc3)cc12)C1CCCCC1
InChIKey: RJPUDBUEIKLQCU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin T1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by fluorescence assay relative to control
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 322.37, ALogP 2.93, HBA 5, HBD 2, PSA 96.45, QED 0.77
Compound (SMILES): CC1CCC(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIKey: FAXGIXNMCAWHNM-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: FBUYSZWFYRBPBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 463.54, ALogP 5.18, HBA 7, HBD 1, PSA 71.76, QED 0.44
Compound (SMILES): O=c1oc(-c2c(F)cccc2F)nc2cc(C(F)(F)F)ccc12
InChIKey: XAWFWAWHYUKPSF-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor/factor 7a (unknown origin)-induced factor 10 activation using S-2765 as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.21, ALogP 4.15, HBA 3, HBD 0, PSA 43.1, QED 0.63
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@@](O)(C3CCCCC3)CC1)N2
InChIKey: JEMZAKZZKHRMHZ-MEMLXQNLSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 400.55, ALogP 4.18, HBA 5, HBD 4, PSA 90.04, QED 0.61
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(-c3c(C)noc3C)cc2)n1
InChIKey: DITJTRMRKAMYBI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 390.42, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.5
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(CNS(C)(=O)=O)CC2)n1
InChIKey: YHLKSPPWAFZVNS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 552.61, ALogP 1.76, HBA 11, HBD 1, PSA 127.6, QED 0.44
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2c(-c3cccs3)nc3ccc(Br)cn23)cc1
InChIKey: PUSUWSQYMQZASP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 470.39, ALogP 6.26, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): COC1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: IOZVAZDEWBYBFU-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q49AN0
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 388.41, ALogP 3.07, HBA 4, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(C)N2C
InChIKey: QQUHYDVWIHRQBS-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 276.37, ALogP 2.36, HBA 4, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1
InChIKey: ORCMTKOVGLGATH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 457.51, ALogP 4.29, HBA 8, HBD 2, PSA 106.1, QED 0.43
Compound (SMILES): COc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: CIKHZDKMTDPCLM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.5, ALogP 4.44, HBA 8, HBD 2, PSA 119.24, QED 0.41
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: OSXWNRAKZUNVDR-QHEGXUBCSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1033.21
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: LRNAFJHUEUYKJR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 523.57, ALogP 2.13, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): CCCC(=O)N1CCC(c2c(C)nc3c(OCc4ccccc4C)cccn23)CC1.Cl
InChIKey: FAPQAPANXSLHDW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 405.54, ALogP 5.04, HBA 4, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@H]2c1ccc(F)cc1
InChIKey: NDVMOVOEROCRIO-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.5, ALogP 4.38, HBA 8, HBD 2, PSA 89.78, QED 0.46
Compound (SMILES): CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C)CC6)cn5)ncc4F)cc3n21
InChIKey: DNURQZGRRIHXKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2988 nM (pChEMBL 5.53000020980835)
Descriptors: MW 490.56, ALogP 4.16, HBA 8, HBD 1, PSA 75, QED 0.45
Compound (SMILES): CCN1CCc2nc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)ccc2C1
InChIKey: YDTIWHFPTISVND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 445.55, ALogP 5.04, HBA 7, HBD 1, PSA 71.76, QED 0.46
Compound (SMILES): COc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: LRXZVWVFJCSXSV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.53, ALogP 4, HBA 9, HBD 2, PSA 118.99, QED 0.41
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)C2CN(S(C)(=O)=O)C2)n1
InChIKey: XITRAJOKTSFGKQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 524.55, ALogP 1.07, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): O=c1oc(-c2c(F)cccc2F)nc2cnccc12
InChIKey: NFCYNQWUKMMMPK-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor/factor 7a (unknown origin)-induced factor 10 activation using S-2765 as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 260.2, ALogP 2.53, HBA 4, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CC[C@H](NS(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: GDCHJMMCVLIZFC-SHTZXODSSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 552.61, ALogP 2.27, HBA 11, HBD 2, PSA 136.39, QED 0.43
Compound (SMILES): CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C7CC7)CC6)cn5)ncc4F)cc3n21
InChIKey: FOHJPPOWZXGQDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1874 nM (pChEMBL 5.730000019073486)
Descriptors: MW 530.63, ALogP 4.87, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCNCC1
InChIKey: XBOIHCUWWMWMIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 504.59, ALogP 4.31, HBA 8, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C4CCN(CC(C)(C)O)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: DHDRSDPRAQJACL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 908.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 590.72, ALogP 5.39, HBA 9, HBD 2, PSA 95.23, QED 0.3
Compound (SMILES): CC(C)C1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: SMJQHCKLPYGUNB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 287.39, ALogP 3.34, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: QFOOBTGRDJXRDB-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.71, ALogP 3.19, HBA 2, HBD 2, PSA 57.88, QED 0.75
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCF)C5)ncc3F)cc2n1C(C)C
InChIKey: GZAGBRPFBCDRDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 2353 nM (pChEMBL 5.630000114440918)
Descriptors: MW 481.53, ALogP 5.13, HBA 7, HBD 1, PSA 71.76, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(C)C)C(=O)N2
InChIKey: ZHYGWCVMUOCJLZ-ZYXKLSSISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1517.83
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: MZDVYDDLVZYLGV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human full-length p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 474.55, ALogP -0.92, HBA 12, HBD 1, PSA 147.97, QED 0.49
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: LCDCVRYMEWMBEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 518.62, ALogP 4.73, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCCC6)n3)nc2)CC1
InChIKey: UBYXZTIDJPASEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 504.59, ALogP 4.38, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DBBKLJOYGVTYCR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.92, ALogP 5.28, HBA 5, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)N(C)C)CC2)n1
InChIKey: JOBRATSASDSLNY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.6, ALogP 0.92, HBA 11, HBD 0, PSA 122.05, QED 0.42
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(Br)cn12)C1CCCCC1
InChIKey: ZGCKDVLTMBIQTH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 404.33, ALogP 5.34, HBA 4, HBD 1, PSA 46.4, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: OKMNJCSWWXNIJM-FPBFHTFZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1558.93
Compound (SMILES): O=C(Nc1n[nH]c2ncc(-c3cncnc3)cc12)C1CCCCC1
InChIKey: RJPUDBUEIKLQCU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 15 mins by fluorescence assay relative to control
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 322.37, ALogP 2.93, HBA 5, HBD 2, PSA 96.45, QED 0.77