lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)OC)cc2F)c1
InChIKey: ICCRRGDHQNIXDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.48, ALogP 5.44, HBA 4, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)CO)cc2F)c1
InChIKey: WGAHHJUZFSFTHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.47, ALogP 5.26, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(CC(=O)O)cc2F)c1
InChIKey: AWXIYEGJBOAMER-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.42, ALogP 4.79, HBA 3, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C)cc2F)c1
InChIKey: YLRAKWYISAZTMJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.42, ALogP 5.47, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(=O)O)cc2F)c1
InChIKey: XHVDKPBVUCNNPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.4, ALogP 4.86, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2Cl)c1
InChIKey: RIPJZAAQKYNYFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.91, ALogP 5.86, HBA 3, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2C)c1
InChIKey: WFQWHCFDEPPXRH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.49, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2C(F)(F)F)c1
InChIKey: UFVAOHQHPDJQGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.46, ALogP 6.23, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2O)c1
InChIKey: SQCUCAFRPJCACB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.46, ALogP 4.92, HBA 4, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: FQVSKPHJHSJQMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 369.46, ALogP 5.21, HBA 3, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2[N+](=O)[O-])c1
InChIKey: ICRWYBVAQXMORK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.46, ALogP 5.12, HBA 5, HBD 2, PSA 118.77, QED 0.32
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2N)c1
InChIKey: TYFDFVOVTFVCLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.48, ALogP 4.79, HBA 4, HBD 3, PSA 101.65, QED 0.43
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc([C@@H](C)C(=O)O)cc2F)c1
InChIKey: USQOVYLRWBOSQC-OAHLLOKOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.45, ALogP 5.35, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(-c2ccc([C@H](C)C(=O)O)cc2F)c1
InChIKey: USQOVYLRWBOSQC-HNNXBMFYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substrate by enzyme immunoassay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 387.45, ALogP 5.35, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: YDQPYNOCHUULRC-KXFTWVOUSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125ITyr0-Glu1]-PD-Svg in human CRF-R1 expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 3962.67
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: DPWVREXTMYDVOL-UPQSNZJWSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 4030.74
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: SCMGAVISKOLMCK-AUNCMJKJSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 3850.45
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: UHBZHAJMSZGBHJ-ZFDJBGCZSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 3878.51
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: SSEBJWCPERCKCP-FVUCCGNESA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47866
Assay: Antagonist activity at CRF-R2 beta in rat A7r5 cells assessed as inhibition of rat Ucn1 induced cAMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 3826.47
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: BPRKFCLOVWTSTQ-UCOJSWSBSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 3902.57
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)cc1
InChIKey: HOLZLKJUQNXYRK-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 p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.48, ALogP 2.75, HBA 8, HBD 1, PSA 109.36, QED 0.5
Compound (SMILES): CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FADJTYGNEWCCFM-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6ZN18
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.42, ALogP 4, HBA 4, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FADJTYGNEWCCFM-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.42, ALogP 4, HBA 4, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FADJTYGNEWCCFM-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.42, ALogP 4, HBA 4, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FADJTYGNEWCCFM-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.42, ALogP 4, HBA 4, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2cccc(F)c2c(=O)n1-c1cc[nH]n1
InChIKey: QWUWIIQDHRNRNW-QMMMGPOBSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.38, ALogP 2.6, HBA 9, HBD 3, PSA 151.19, QED 0.43
Compound (SMILES): Cc1sc2cc(C(=O)Nc3ccccc3)n(C)c2c1C
InChIKey: HJUDVEWWYPHQLE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.38, ALogP 4.11, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CC[N+]1(C)CCCC21.[I-]
InChIKey: KOLCADRWYFMZFP-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 218.32, ALogP 2.53, HBA 1, HBD 0, PSA 9.23, QED 0.66
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)C1CCCN1CC2
InChIKey: ZNGIYFCATPLRNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1ccc2ncc(-c3ccnc(SC)n3)n2n1
InChIKey: DDXAAHDVGNFNMM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.32, ALogP 1.92, HBA 7, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccnc5)ncnc43)C2)n1
InChIKey: FFVIVTCGXATTRT-CALCHBBNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.47, ALogP 2.67, HBA 8, HBD 2, PSA 110.51, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccc(Cl)c(Cl)c5)ncnc43)C2)n1
InChIKey: FULPDCCIDPUWGS-IYBDPMFKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 482.38, ALogP 4.58, HBA 7, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc(Cl)ccc3N)n2n1
InChIKey: DKGZXXQSVKWPRW-NSHDSACASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 331.81, ALogP 2.81, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): Cn1c(C(=O)Nc2cccnc2)cc2sccc21
InChIKey: GCJLIBXWJKDVRL-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 257.32, ALogP 2.89, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: POFVJRKJJBFPII-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 496.66, ALogP 4.68, HBA 9, HBD 2, PSA 82.1, QED 0.47
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)NCc2ccc(F)cc2)CC4)cn1
InChIKey: GFKFAJOPXOJYTI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 503.54, ALogP 2.01, HBA 9, HBD 2, PSA 126.8, QED 0.43
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1ccc(Cl)nc1
InChIKey: RUBKLGVUMFJSBC-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 238.72, ALogP 1.51, HBA 2, HBD 2, PSA 52.01, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(/C=N/n2c(S)nnc2-c2cccnc2)cc1
InChIKey: ZLVOEPHLPMYFJD-RGVLZGJSSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.45, ALogP 3.81, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): C#CC(O)[C@H]1CC[C@]2(OCOC)[C@@H]3CC[C@]4(O)C[C@@H](OCOC)C[C@H]5OC(C)(C)OC[C@]54[C@H]3[C@H](OCOC)C[C@]12C
InChIKey: GWFVRNRITRYEHT-KCUWWNPASA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 582.73, ALogP 2.83, HBA 10, HBD 2, PSA 114.3, QED 0.29
Compound (SMILES): COc1ccc(CN2CCc3nc4c(N5CCOCC5)nc(-c5cnc(N)nc5)cn4c3C2)cc1
InChIKey: FWPHLCXDKXEMJC-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 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 472.55, ALogP 2.17, HBA 10, HBD 1, PSA 106.93, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ccnc4ccc(Br)cc34)cc2)CC1
InChIKey: DVPVWROTHYIYLX-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 520.44, ALogP 4.46, HBA 6, HBD 3, PSA 89.18, QED 0.35
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(C(F)(F)F)cc4)cc23)n1
InChIKey: AJXGHWYKQWIXBJ-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 after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.32, ALogP 4.29, HBA 4, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCCNCC3)cn2)ncc1F
InChIKey: IMDAAVXNKFRYNY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 468.61, ALogP 4.34, HBA 9, HBD 3, PSA 90.89, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: ICMJQIXGFJMTDS-QIDPRFCVSA-N
Target: Integrin alpha-V/beta-3/alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphaVbeta3alphaVbeta5 (unknown origin) expressed in SKOV3 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 1701.73
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@@H](C)C3)[nH]c(=O)c2s1
InChIKey: RFLZSIWMZSNMIY-SECBINFHSA-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 full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 329.43, ALogP 2.52, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIKey: RRTKOEFGIRYHQD-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 260.34, ALogP 2.42, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1csc2cc(C(=O)Nc3ccccc3)n(C)c12
InChIKey: FBBLVNJNAVOTRU-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.36, ALogP 3.8, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CNC4)cn1
InChIKey: ULPFIDCESLVHCU-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 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.38, ALogP 0.21, HBA 9, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccc(N)nc4)cc3n2)C[C@H](C)O1
InChIKey: VWAPFXOEOXOOSM-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 426.55, ALogP 2.79, HBA 9, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): Cn1c(C(=O)Nc2cccc(Br)c2)cc2sccc21
InChIKey: DXAZPQWQIMYZIN-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.23, ALogP 4.25, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CN1CCC(Oc2ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIKey: NAKRWHICVCPKFI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 475.61, ALogP 5.54, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): COC(=O)CCCCCCNC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: NHUYSODNZDKZPM-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.66, ALogP 4.85, HBA 8, HBD 2, PSA 118.45, QED 0.25
Compound (SMILES): O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2cccc(Br)c2)cc1)c1ccccc1
InChIKey: JMAJGMQEWMAIHY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat GluN1A/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced channel current at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 488.36, ALogP 3, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: LJIORXSQTWSAPJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 582.65, ALogP 4.37, HBA 9, HBD 3, PSA 151.33, QED 0.25
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)c1
InChIKey: CYCXNBNSEOKFKA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 371.42, ALogP 3.09, HBA 6, HBD 2, PSA 93.31, QED 0.51
Compound (SMILES): N=C1NCCN1CCc1ccccc1
InChIKey: WXQIMMHGALOIQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 189.26, ALogP 1.07, HBA 1, HBD 2, PSA 39.12, QED 0.75
Compound (SMILES): COc1ccc(OCC2c3ccc(OCC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: VOLDDLWTNMBMID-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 480, ALogP 6.2, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIKey: LIUSADRVCKXVIA-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.49, ALogP -0.08, HBA 10, HBD 1, PSA 131.84, QED 0.61
Compound (SMILES): Cc1nc(N)nc(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)c1C#N
InChIKey: MRAHKNXHGSOFEN-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.89, ALogP 2.88, HBA 9, HBD 3, PSA 151.19, QED 0.42
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: NXEGZWIILLRUAX-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.47, ALogP 3.49, HBA 7, HBD 2, PSA 127.08, QED 0.47
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(OC(F)(F)F)cc4)cc23)n1
InChIKey: WRJVXZDHOXZXQE-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 after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.32, ALogP 4.17, HBA 5, HBD 2, PSA 89.71, QED 0.56
Compound (SMILES): CCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: AXMKQFHQYPQAND-FFQJLOJNSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.5, ALogP 2.49, HBA 5, HBD 0, PSA 54.37, QED 0.44
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: IIGIAXPKUFXNSS-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.36, ALogP 2.19, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(N4CCCC4)n3)c2c1
InChIKey: YUICVGMWAHXZED-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 after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 265.32, ALogP 2.62, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): Cn1nc(C2(c3ccccc3)CC2)nc1-c1cnc(N)c(-n2nnc3ccccc32)n1
InChIKey: NNUYQWVLMLAQAS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.46, ALogP 2.67, HBA 9, HBD 1, PSA 113.22, QED 0.49
Compound (SMILES): Cc1ccccc1-n1c([C@H](C)n2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: DGRRTXHMRRNKFX-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PI:PS as substrate after 60 mins by ADP-Glo assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 411.47, ALogP 3.33, HBA 8, HBD 1, PSA 104.51, QED 0.49
Compound (SMILES): CC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@H]3CCCC[C@H]3N)nc3c2ncn3C(C)C)c1
InChIKey: ZYFRJAWGLQYBTJ-MSOLQXFVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.98, ALogP 4.44, HBA 8, HBD 4, PSA 122.78, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3cccc(NC(=O)CCCCCCC(=O)NO)c3)nc2n1C1CCCC1
InChIKey: PRFVWFPEHMJFER-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 535.65, ALogP 4.78, HBA 8, HBD 4, PSA 141.48, QED 0.15
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2cccc(F)c2c(=O)n1-c1cc[nH]n1
InChIKey: QWUWIIQDHRNRNW-QMMMGPOBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.38, ALogP 2.6, HBA 9, HBD 3, PSA 151.19, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CC[N+]1(C)CCCC21.[I-]
InChIKey: KOLCADRWYFMZFP-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 218.32, ALogP 2.53, HBA 1, HBD 0, PSA 9.23, QED 0.66
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)C1CCCN1CC2
InChIKey: ZNGIYFCATPLRNY-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1ccc2ncc(-c3ccnc(SC)n3)n2n1
InChIKey: DDXAAHDVGNFNMM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.32, ALogP 1.92, HBA 7, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccnc5)ncnc43)C2)n1
InChIKey: FFVIVTCGXATTRT-CALCHBBNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.47, ALogP 2.67, HBA 8, HBD 2, PSA 110.51, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccc(Cl)c(Cl)c5)ncnc43)C2)n1
InChIKey: FULPDCCIDPUWGS-IYBDPMFKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 482.38, ALogP 4.58, HBA 7, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc(Cl)ccc3N)n2n1
InChIKey: DKGZXXQSVKWPRW-NSHDSACASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 331.81, ALogP 2.81, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: POFVJRKJJBFPII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 496.66, ALogP 4.68, HBA 9, HBD 2, PSA 82.1, QED 0.47
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1ccc(Cl)nc1
InChIKey: RUBKLGVUMFJSBC-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 238.72, ALogP 1.51, HBA 2, HBD 2, PSA 52.01, QED 0.79
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(C(F)(F)F)cc4)cc23)n1
InChIKey: AJXGHWYKQWIXBJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 355.32, ALogP 4.29, HBA 4, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCCNCC3)cn2)ncc1F
InChIKey: IMDAAVXNKFRYNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 468.61, ALogP 4.34, HBA 9, HBD 3, PSA 90.89, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: ICMJQIXGFJMTDS-QIDPRFCVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta5 (unknown origin) expressed in HT-29 cells assessed as reduction in cell adhesion to vitronectin after 2 hrs by MTT assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1701.73
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@@H](C)C3)[nH]c(=O)c2s1
InChIKey: RFLZSIWMZSNMIY-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.52, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: MKVLTWPKSBOTOH-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 535.65, ALogP 4.18, HBA 8, HBD 4, PSA 141.48, QED 0.15
Compound (SMILES): CN1CCC(Oc2ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIKey: NAKRWHICVCPKFI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Competitive inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using H3K4me peptide as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 475.61, ALogP 5.54, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CCDWKOPCDXYXLL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 343.39, ALogP 0.19, HBA 9, HBD 1, PSA 102.52, QED 0.84
Compound (SMILES): N=C1NCCN1CCc1ccccc1
InChIKey: WXQIMMHGALOIQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 189.26, ALogP 1.07, HBA 1, HBD 2, PSA 39.12, QED 0.75
Compound (SMILES): COc1ccc(OCC2c3ccc(OCC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: VOLDDLWTNMBMID-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480, ALogP 6.2, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): Cc1nc(N)nc(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)c1C#N
InChIKey: MRAHKNXHGSOFEN-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 447.89, ALogP 2.88, HBA 9, HBD 3, PSA 151.19, QED 0.42
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccc(OC(F)(F)F)cc4)cc23)n1
InChIKey: WRJVXZDHOXZXQE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 371.32, ALogP 4.17, HBA 5, HBD 2, PSA 89.71, QED 0.56
Compound (SMILES): c1cnc2[nH]cc(-c3ccnc(N4CCCC4)n3)c2c1
InChIKey: YUICVGMWAHXZED-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 265.32, ALogP 2.62, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): Cc1ccccc1-n1c([C@H](C)n2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: DGRRTXHMRRNKFX-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PI:PS as substrate after 60 mins by ADP-Glo assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 411.47, ALogP 3.33, HBA 8, HBD 1, PSA 104.51, QED 0.49
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2cccc(F)c2c(=O)n1-c1cc[nH]n1
InChIKey: QWUWIIQDHRNRNW-QMMMGPOBSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 441.38, ALogP 2.6, HBA 9, HBD 3, PSA 151.19, QED 0.43