lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(Cl)cc2OC)cc1)C(=O)O
InChIKey: URSICMCCELQDGV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.97, ALogP 5.93, HBA 5, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)OCC
InChIKey: QXGDTPBHDMFVCC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.65, ALogP 6.63, HBA 5, HBD 0, PSA 44.76, QED 0.19
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)OCC
InChIKey: AAMWMZKKZMJUOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.65, ALogP 7.42, HBA 5, HBD 0, PSA 44.76, QED 0.14
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)OCC
InChIKey: FFSHRRMQIQKVCO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.6, ALogP 6.3, HBA 6, HBD 0, PSA 57.65, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: RRTIONDZEJYWBN-VDXVSALRSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Competitive inhibition of Bacillus subtilis MraY using UDP-MurNAc-pentapeptide as substrate after 30 mins by Lineweaver-Burk plot
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 915.96, ALogP -6.31, HBA 18, HBD 16, PSA 423.36, QED 0.05
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: RRTIONDZEJYWBN-QIPPTGISSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Competitive inhibition of Bacillus subtilis MraY using UDP-MurNAc-pentapeptide as substrate after 30 mins by Lineweaver-Burk plot
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 915.96, ALogP -6.31, HBA 18, HBD 16, PSA 423.36, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: JJBWEBWBMNYISO-VGCNZUSJSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Competitive inhibition of Bacillus subtilis MraY using UDP-MurNAc-pentapeptide as substrate after 30 mins by Lineweaver-Burk plot
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1070.25
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: JJBWEBWBMNYISO-NUKHGBOJSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Competitive inhibition of Bacillus subtilis MraY using UDP-MurNAc-pentapeptide as substrate after 30 mins by Lineweaver-Burk plot
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1070.25
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IQGQQMKTQGVWKG-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor expressed in CHO-K1 cells assessed as inhibition of substance P-induced calcium-dependent aequorine luminescence
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 458.4, ALogP 4.66, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: XQCHBKZHGOEFPQ-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor expressed in CHO-K1 cells assessed as inhibition of substance P-induced calcium-dependent aequorine luminescence
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 501.43, ALogP 3.43, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: QJHLLGCMNXHDQT-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor expressed in CHO-K1 cells assessed as inhibition of substance P-induced calcium-dependent aequorine luminescence
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.45, ALogP 3.77, HBA 3, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: ORYLQLGPWPORPN-VXNXHJTFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in guinea pig brain membranes after 2 hrs
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 580.69, ALogP -0.82, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: UXNDGPPTVKDIOD-QAXCHELISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 820.84, ALogP 3.39, HBA 7, HBD 7, PSA 206.97, QED 0.06
Compound (SMILES): O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
InChIKey: WOUDPYBESPZALS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C(CC1CC1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: JBBKLEDLQXROBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 321.38, ALogP 3.27, HBA 4, HBD 1, PSA 65.79, QED 0.94
Compound (SMILES): O=C(c1ccc(F)c(C(F)(F)F)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: SRXDEZJWOBHNKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.37, ALogP 4.94, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): O=C(c1cc(F)cc(C(F)(F)F)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: DXTJGSQKTCJUPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.37, ALogP 4.94, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): O=C(c1cncc(-c2cccs2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: GWUQEBWTNKRESH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): O=C(c1cccc(-n2cccn2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: TWIBJRRRYBAZFC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 3.96, HBA 6, HBD 1, PSA 83.61, QED 0.55
Compound (SMILES): O=C(c1cccc(-n2cnnn2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: DPQUNZAIATXZMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 411.43, ALogP 2.75, HBA 8, HBD 1, PSA 109.39, QED 0.55
Compound (SMILES): O=C(c1ccc(Br)o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WNEROHGKDZHSKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.24, ALogP 4.13, HBA 5, HBD 1, PSA 78.93, QED 0.7
Compound (SMILES): CCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)oc12
InChIKey: RYVYKTUEZLLCFU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 4.92, HBA 6, HBD 1, PSA 88.16, QED 0.49
Compound (SMILES): O=C(c1ccc[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HWIJNEYNLNZLHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.11, HBA 4, HBD 2, PSA 81.58, QED 0.77
Compound (SMILES): O=C(c1cccs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: FZEFXBSMKLLKED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.84, HBA 5, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): O=C(c1ccc(-c2ccccc2)o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: VGJNRXMQJWJBGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.45, ALogP 5.04, HBA 5, HBD 1, PSA 78.93, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)o2)cc1
InChIKey: XVQJFVHBYCQBFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 423.47, ALogP 5.35, HBA 5, HBD 1, PSA 78.93, QED 0.48
Compound (SMILES): CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)cc(O)cc5O[C@@]431)C2=O
InChIKey: XCRBRZWMQVMPIY-OJVGWFQVSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 3.46, HBA 6, HBD 2, PSA 93.06, QED 0.74
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O
InChIKey: CBJCQKZZWUEEQY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by Dixon plot analysis
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 380.44, ALogP 5.08, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12
InChIKey: ZHJQVNDLFGICFY-VCHYOVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by Dixon plot analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 448.56, ALogP 6.81, HBA 5, HBD 3, PSA 90.9, QED 0.27
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: NPNUFIXGALUZRZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 379.49, ALogP 4.92, HBA 5, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): C=CCc1c(CCC)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: WPMZETGHAVFGAJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 373.46, ALogP 5.27, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): C=CCc1c(C)nc(-c2cccs2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: SYBOCZJFEMYMOY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.43, ALogP 4.68, HBA 5, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): C=CCc1c(C)nc(-c2ccsc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: WWYXEOMOYWZPDT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 351.43, ALogP 4.68, HBA 5, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): C=CCc1c(C)nc(-c2csc(C)n2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: PECOMLIPOQECGB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.45, ALogP 4.39, HBA 6, HBD 2, PSA 88, QED 0.63
Compound (SMILES): C=CCc1c(C)nc(-c2ccccn2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: MHCWSHWAOXNNGR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.39, ALogP 4.02, HBA 5, HBD 2, PSA 88, QED 0.66
Compound (SMILES): C=CCc1c(C)nc(-c2cnccn2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: SIBPGAJIJPREGJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.38, ALogP 3.41, HBA 6, HBD 2, PSA 100.89, QED 0.66
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(C)cc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: HTOSQCGNJVWEKE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.43, ALogP 4.93, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): C=CCc1c(C)nc(-c2cccc(C)c2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: HQXPUTJFJJCXLE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.43, ALogP 4.93, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: KYVOIUJNNSBQDA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.43, ALogP 4.63, HBA 5, HBD 2, PSA 84.34, QED 0.59
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(C)s2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: UASOFUZZCCDMMA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.46, ALogP 4.99, HBA 5, HBD 2, PSA 75.11, QED 0.6
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: OSQRMCACOQBPNN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.46, ALogP 4.69, HBA 6, HBD 2, PSA 84.34, QED 0.58
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: QFFPGRMEIADSOR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.55, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(C)cc2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: XZHAMGLLUYODTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.46, ALogP 4.86, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): C=CCc1c(C)nc(-c2cccc(C)c2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: WUMLYRUOCJWVIM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.86, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: BGZQSZZZEVNBPB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 389.46, ALogP 4.56, HBA 5, HBD 2, PSA 84.34, QED 0.55
Compound (SMILES): C=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: ZMAUDELELCYNKX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 395.48, ALogP 4.62, HBA 6, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): CCc1c(C)nc(-c2ccc(SC)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: YLAIOOHSDYVNRC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.54, ALogP 5.17, HBA 6, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): CCc1c(C)nc(-c2ccc(Br)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: UFSSHDACKMUIBN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.34, ALogP 5.21, HBA 5, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: FDVSPBLZPJMXFV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D7
Measurement: IC50 = 1997 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.89, ALogP 5.1, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): CCc1c(C)nc(-c2cc(Br)c(C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: PPZMBSPWXBMUSV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 446.37, ALogP 5.52, HBA 5, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): CCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(CC(=O)O)cc1F
InChIKey: CXBHAEGCPVKQMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.43, ALogP 4.72, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2SCCC(=O)N2Cc2ccccc2)cc1
InChIKey: USOQSXIGNMPKGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 361.49, ALogP 3.25, HBA 4, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(C2SCCC(=O)N2CCc2ccccc2)cc1
InChIKey: WNYAMJLZANBXDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 375.52, ALogP 3.3, HBA 4, HBD 0, PSA 54.45, QED 0.8
Compound (SMILES): CCCN1C(=O)CCSC1c1ccc(S(C)(=O)=O)cc1
InChIKey: ZAJCFIDMYFWECY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.44, ALogP 2.46, HBA 4, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): CCCCN1C(=O)CCSC1c1ccc(S(C)(=O)=O)cc1
InChIKey: ATHPXLRNNFYYKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.47, ALogP 2.85, HBA 4, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): CCCCCN1C(=O)CCSC1c1ccc(S(C)(=O)=O)cc1
InChIKey: VHPQDQVJBTUVDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 341.5, ALogP 3.24, HBA 4, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): CCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RKSBPFMNOJWYSB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 256.35, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)o2)cc1
InChIKey: YFYWFDSIULCLPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.47, ALogP 5.05, HBA 6, HBD 1, PSA 88.16, QED 0.47
Compound (SMILES): O=C(c1cc(-c2ccccc2)no1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: QMIDUCZMFDIDEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.43, ALogP 4.43, HBA 6, HBD 1, PSA 91.82, QED 0.54
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: PVQAUJNCHGGQBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.43, ALogP 4.43, HBA 6, HBD 1, PSA 91.82, QED 0.54
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: CGRWJHIINBAVDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 400.39, ALogP 4.03, HBA 7, HBD 1, PSA 104.96, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)no2)c1
InChIKey: RISYHKUHNQHYMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 440.46, ALogP 4.44, HBA 7, HBD 1, PSA 101.05, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)no2)cc1
InChIKey: RLZYEROKZLONOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 440.46, ALogP 4.44, HBA 7, HBD 1, PSA 101.05, QED 0.49
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: GGZOCCRMEBZMPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 454.44, ALogP 4.16, HBA 8, HBD 1, PSA 110.28, QED 0.49
Compound (SMILES): O=C(c1cc(-c2ccccc2O)on1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: CVKWDOFHMOYATG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 426.43, ALogP 4.14, HBA 7, HBD 2, PSA 112.05, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: DQTWXLMKCQSFPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 440.53, ALogP 5.21, HBA 6, HBD 1, PSA 78.68, QED 0.47
Compound (SMILES): Cc1nc(-c2cccnc2)sc1C(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: VJATZUYJQRVTHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 441.52, ALogP 4.61, HBA 7, HBD 1, PSA 91.57, QED 0.5
Compound (SMILES): Cc1nc(-c2cnccn2)sc1C(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HJKASTJWCRVZNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 442.5, ALogP 4, HBA 8, HBD 1, PSA 104.46, QED 0.51
Compound (SMILES): O=C(c1ccc(-c2ccccc2)[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: MOCOGWBLXIBCJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 408.46, ALogP 4.77, HBA 4, HBD 2, PSA 81.58, QED 0.51
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCCO3)n[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: UXUOXVNCQHNJTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 467.49, ALogP 3.94, HBA 7, HBD 2, PSA 112.93, QED 0.47
Compound (SMILES): O=C(c1cc(-c2cccs2)n[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: ILDHGPXJMRGGTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 415.48, ALogP 4.23, HBA 6, HBD 2, PSA 94.47, QED 0.52
Compound (SMILES): O=C(c1[nH]nc2c1CCC2)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: FOQSVLDJVDVXNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.42, ALogP 2.99, HBA 5, HBD 2, PSA 94.47, QED 0.74
Compound (SMILES): O=C(c1cn2c(n1)sc1ccccc12)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: ILBQALSZULTGSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 439.5, ALogP 4.64, HBA 7, HBD 1, PSA 83.09, QED 0.44
Compound (SMILES): O=C(c1cc2c(s1)CCC2)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: CGXGKKFHLCFONP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 389.48, ALogP 4.33, HBA 5, HBD 1, PSA 65.79, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: XMTVESXRQJESQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: MZGJGYHVBXLOMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.56, ALogP 4.45, HBA 7, HBD 1, PSA 95.75, QED 0.47
Compound (SMILES): Cc1ccccc1Sc1ccc2c(c1)N1CCNCC1C2
InChIKey: BWJVVDXMXAHTNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]5-LSD from human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 296.44, ALogP 3.48, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1cccc(Sc2ccc3c(c2)N2CCNCC2C3)c1
InChIKey: DDQVUJBVMCTIEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]5-LSD from human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 296.44, ALogP 3.48, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccc(Sc2ccc3c(c2)N2CCNCC2C3)cc1
InChIKey: YBTSCTHXWDQAOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]5-LSD from human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 296.44, ALogP 3.48, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): COc1ccccc1Sc1ccc2c(c1)N1CCNCC1C2
InChIKey: MHYZFHCMIPBSLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]5-LSD from human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 312.44, ALogP 3.18, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): COc1cccc(Sc2ccc3c(c2)N2CCNCC2C3)c1
InChIKey: VVFSHDNEZQCOTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]5-LSD from human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 312.44, ALogP 3.18, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): COc1ccc(Sc2ccc3c(c2)N2CCNCC2C3)cc1
InChIKey: SAJFXZZEHBROCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]5-LSD from human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 312.44, ALogP 3.18, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Fc1ccccc1Sc1ccc2c(c1)N1CCNCC1C2
InChIKey: FIZHFFJIUODSTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]5-LSD from human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 300.4, ALogP 3.31, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Fc1ccc(Sc2ccc3c(c2)N2CCNCC2C3)cc1
InChIKey: CCFWUPAHXYPJFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]5-LSD from human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 300.4, ALogP 3.31, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): FC(F)(F)c1ccccc1Sc1ccc2c(c1)N1CCNCC1C2
InChIKey: UKYFWIJBZBSYQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]5-LSD from human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 350.41, ALogP 4.19, HBA 3, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3c(c2)N2CCNCC2C3)c1
InChIKey: XYEDCHJYYOEJSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]5-LSD from human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.41, ALogP 4.19, HBA 3, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): FC(F)(F)c1ccc(Sc2ccc3c(c2)N2CCNCC2C3)cc1
InChIKey: YPCWKTBFKHGTDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]5-LSD from human 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.41, ALogP 4.19, HBA 3, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(F)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PXRGAWZIQZMHTH-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 427.47, ALogP 2.22, HBA 6, HBD 4, PSA 95.08, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XPBIIANBNARGIV-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]AMG uptake after 120 mins by scintillation counting method
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.93, ALogP 2.74, HBA 6, HBD 4, PSA 95.08, QED 0.49
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N2CCC3COCCC32)C1
InChIKey: PHDISVGKDQNAFO-UXUZRQAQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 494.6, ALogP 4.05, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2C3CCCC2COC3)C1
InChIKey: FVSIYTJTQCCANT-LVVZLTOESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 508.63, ALogP 4.35, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: BSHRHPDLDQVXJW-FFHOAYQKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 512.62, ALogP 3.68, HBA 6, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)(C(C)C)C1
InChIKey: MRJZQHBWCLENCQ-WHLIWEHUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 513.61, ALogP 3.07, HBA 7, HBD 0, PSA 71.03, QED 0.58
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)CC[C@@H](NC2C3CCCC2COC3)C1
InChIKey: CPYOSEQZRMESCN-LXUBISQBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated for 30 mins by human whole cell binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.62, ALogP 3.74, HBA 6, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SWTYTNNIWDGTHR-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor W741L mutant by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.45, ALogP 3.89, HBA 5, HBD 2, PSA 107.26, QED 0.6
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1Cc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FSKOUVRHXVEHAY-DEOSSOPVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor W741L mutant by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.51, ALogP 4.33, HBA 5, HBD 2, PSA 107.26, QED 0.5
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JVWUCKAQMAORAG-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor W741L mutant by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.49, ALogP 4.41, HBA 5, HBD 2, PSA 107.26, QED 0.53
Compound (SMILES): O=C(O)c1cc2cc(C(F)(F)F)ccc2o1
InChIKey: MVNJVJRMGOAALM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 230.14, ALogP 3.15, HBA 2, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): O=C(O)c1cc2cc(-c3cnccn3)ccc2o1
InChIKey: MDRHYHJEIMLSOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 240.22, ALogP 2.59, HBA 4, HBD 1, PSA 76.22, QED 0.74
Compound (SMILES): Cn1cc(-c2ccc3oc(C(=O)O)cc3c2)cn1
InChIKey: YVLOAUNTFMOROX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 242.23, ALogP 2.53, HBA 4, HBD 1, PSA 68.26, QED 0.75
Compound (SMILES): O=C(O)c1cc2cc(-c3cncc(NCC4CCNCC4)n3)ccc2o1
InChIKey: HNIFOTFIRDDPLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.39, ALogP 3, HBA 6, HBD 3, PSA 100.28, QED 0.65
Compound (SMILES): O=C(O)c1cc2cc(-c3cnn(C4CCNCC4)c3)ccc2o1
InChIKey: ABHFIRYPSLUDGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 311.34, ALogP 2.92, HBA 5, HBD 2, PSA 80.29, QED 0.78
Compound (SMILES): NCCCCNc1ccnc(-c2ccc3oc(C(=O)O)cc3c2)n1
InChIKey: PSGCMJOKDUMRJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.36, ALogP 2.74, HBA 6, HBD 3, PSA 114.27, QED 0.57
Compound (SMILES): NCCCCNc1nccc(-c2ccc3oc(C(=O)O)cc3c2)n1
InChIKey: FXFHRANPUZFDHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 326.36, ALogP 2.74, HBA 6, HBD 3, PSA 114.27, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2cncc(-c3ccc4oc(C(=O)O)cc4c3)n2)CC1
InChIKey: SEAHTYRLTWEUCM-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.39, ALogP 3.27, HBA 6, HBD 3, PSA 114.27, QED 0.66
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cncc(-c3ccc4oc(C(=O)O)cc4c3)n2)CC1
InChIKey: SEAHTYRLTWEUCM-OKILXGFUSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.39, ALogP 3.27, HBA 6, HBD 3, PSA 114.27, QED 0.66
Compound (SMILES): O=C(O)c1cc2cc(-c3cncc(NC4CCNCC4)n3)ccc2o1
InChIKey: PWLTUXUDBOARFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.37, ALogP 2.75, HBA 6, HBD 3, PSA 100.28, QED 0.67
Compound (SMILES): NC[C@H]1CC[C@H](Nc2cncc(-c3ccc4oc(C(=O)O)cc4c3)n2)CC1
InChIKey: GQGBNSOWWUUWLC-NNUKFRKNSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 366.42, ALogP 3.52, HBA 6, HBD 3, PSA 114.27, QED 0.63
Compound (SMILES): O=C(O)c1cc2cc(-c3cncc(NC4CNC4)n3)ccc2o1
InChIKey: LRSMQMIQOQCOJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.31, ALogP 1.97, HBA 6, HBD 3, PSA 100.28, QED 0.68
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(OCC3CCNCC3)c2o1
InChIKey: FKXULRCNBDSLOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.2, ALogP 3.27, HBA 4, HBD 2, PSA 71.7, QED 0.88
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(OCc3ccncc3)c2o1
InChIKey: HKACSLIIJAPJHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.15, ALogP 3.87, HBA 4, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(OCC3CCCNC3)c2o1
InChIKey: DBDYEQWRFONQEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 354.2, ALogP 3.27, HBA 4, HBD 2, PSA 71.7, QED 0.88
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1
InChIKey: JPSRNNAKSXAWPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.22, ALogP 3.31, HBA 4, HBD 3, PSA 74.5, QED 0.79
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(OCCC3CCNCC3)c2o1
InChIKey: SIJKOQWJVVMYBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 368.23, ALogP 3.66, HBA 4, HBD 2, PSA 71.7, QED 0.84