lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Selectivity interaction (Kinase-Glo® assay) EUB0000689a PIK3CB
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Selectivity interaction (Adapta® TR-FRET assay) EUB0000689a PIK3CD
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Selectivity interaction (Adapta® TR-FRET assay) EUB0000689a PIK3CG
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha E545K mutant (unknown origin)
Measurement: IC50 ~ 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) using PI(4,5)P2:PS as substrate incubated in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3KCA E545K mutant (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha phosphorylation in human OVCAR-4 cells by ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta/p85alpha using PIP2 as substrate incubated for 40 mins in presence of ATP measured after 40 mins by HTRF assay
Measurement: IC50 = 1837.3 nM (pChEMBL 5.739999771118164)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110delta/p85alpha using PIP2 as substrate in presence of ATP measured after 40 mins by HTRF assay
Measurement: IC50 = 382.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged human recombinant full length PI3Kbeta co-expressed with human recombinant full length P85alpha in baculovirus infected Sf21 cells using PIP2 peptide as substrate incubated for 1 hr in presence ATP by ADP-Glo Kinase Assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged human recombinant full length PI3Kdelta co-expressed with human recombinant full length P85alpha in baculovirus infected Sf21 cells using PIP2 peptide as substrate incubated for 2 hrs in presence ATP by ADP-Glo Kinase Assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc2ccc(Cl)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: ZDOSWEGEZXKDLA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant PDE2A (unknown origin) expressed in baculovirus infected insect SF-21 cells using [3H]-cAMP as substrate after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 329.19, ALogP 4.56, HBA 4, HBD 0, PSA 43.08, QED 0.51
Compound (SMILES): Cc1ccc2nc(C)c3nnc(-c4cc(OCCCC(F)(F)F)ccc4Cl)n3c2c1
InChIKey: ISJMXGJOHQASQC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant PDE2A (unknown origin) expressed in baculovirus infected insect SF-21 cells using [3H]-cAMP as substrate after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.85, ALogP 5.94, HBA 5, HBD 0, PSA 52.31, QED 0.36
Compound (SMILES): Cc1nc2ccncc2n2c(-c3ccccc3Cl)nnc12
InChIKey: SNQXTEAQGLZIDL-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of full length human PDE11A4 expressed in HEK cells by scintillation proximity assay
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 295.73, ALogP 3.3, HBA 5, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3c([18F])cccc3Cl)nnc12
InChIKey: BXKLAYQKTVKJCY-VNRZBHCFSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.87, ALogP 3.88, HBA 6, HBD 0, PSA 55.55, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1ccccc1)C(c1cccc(C(N)=O)c1)=NCC(=O)N2C
InChIKey: WYTGWTBNDXWMMB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at room temperature, transferred to 4% paraformaldehyde (PFA) and gently shaken for 30 min, then washed twice again in PBS. The cardiomyocyte suspension was next transferred to 0.8 cm2 wells, each coated with 8 μg laminin (Invitrogen), and incubated at 37° C. for 2 h. PBS was replaced by 0.1% Triton X100 in PBS, and incubated for 10 min at 37° C. Proximity ligation assay was then performed with the Duolink II proprietary system (Olink Bioscience, Uppsala, Sweden), according to the manufacturer's protocol (Soderberg, O., et al., Direct observation of individual endogenous protein complexes in situ by proximity ligation. Nat Methods, 2006. 3(12): 995-1000).Cardiomyocytes were scanned on a Zeiss LSM 710 confocal microscope (excitation 543 nm HeNe laser, through a MBS 488/543 dichroic mirror, emission collected at 565-589 nm). ImageJ 1.44p software (http://imagej.nih.gov/ij) was used for analysis of single-cell intracellular fluorescence intensity by measuring whole cell mean gray value. Results were corrected for background fluorescence signal.
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 399.45, ALogP 3.27, HBA 4, HBD 1, PSA 84.99, QED 0.73
Compound (SMILES): COc1cc2c(c(OC)c1OC)[C@@H]1O[C@H](COC(=O)c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIKey: XGYWJVNPPYQJFJ-VKUPYFBZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 492.43, ALogP 0.68, HBA 12, HBD 4, PSA 170.44, QED 0.33
Compound (SMILES): O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: YFRBKEVUUCQYOW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 377.49, ALogP 3.95, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/CCCCCC/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: NTVOERCQNQYSIK-YHARCJFQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 4.6, HBA 6, HBD 0, PSA 111, QED 0.24
Compound (SMILES): Oc1ccccc1CNCCCCNCc1ccccc1O
InChIKey: AVYDEJXAPPCWJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.4, ALogP 2.76, HBA 4, HBD 4, PSA 64.52, QED 0.54
Compound (SMILES): Oc1ccccc1CNCCCCCNCc1ccccc1O
InChIKey: JBHUFIMLAGWSDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.43, ALogP 3.15, HBA 4, HBD 4, PSA 64.52, QED 0.51
Compound (SMILES): Oc1ccccc1CNCCCCCCNCc1ccccc1O
InChIKey: DHSAOPPPTOFPHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.46, ALogP 3.54, HBA 4, HBD 4, PSA 64.52, QED 0.48
Compound (SMILES): Oc1ccccc1CNc1ccccc1NCc1ccccc1O
InChIKey: HGBSHORRPLIYFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 320.39, ALogP 4.32, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): Oc1ccccc1/C=N/CCCCC/N=C/c1ccccc1O
InChIKey: JDTPWGFQNPGGKT-OZNQKUEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 310.4, ALogP 3.81, HBA 4, HBD 2, PSA 65.18, QED 0.58
Compound (SMILES): COc1cccc(/C=N/CC/N=C/c2cccc(OC)c2O)c1O
InChIKey: POOCDAFRRKDABS-AYKLPDECSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 2.65, HBA 6, HBD 2, PSA 83.64, QED 0.6
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: FGQLNLNSOMKVOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.29, ALogP 1.67, HBA 1, HBD 2, PSA 81.47, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1ccccc1-2
InChIKey: KJPICQIEXXARFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 267.29, ALogP 1.16, HBA 2, HBD 3, PSA 101.7, QED 0.53
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCC2CCNCC2)n1
InChIKey: HVIDXJFXDHKCMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 340.48, ALogP 3.16, HBA 6, HBD 3, PSA 74.76, QED 0.64
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@@H]2CC[C@@H](O)C2)n1
InChIKey: PUNWZJKAQIQKQL-ZIAGYGMSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.43, ALogP 3.08, HBA 6, HBD 3, PSA 82.96, QED 0.68
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2C[C@H](O)C2)n1
InChIKey: ZUKWHYJJSUVIEH-JOCQHMNTSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.41, ALogP 2.69, HBA 6, HBD 3, PSA 82.96, QED 0.68
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCCCO)n1
InChIKey: BQWLIDAUTKRGNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 301.39, ALogP 2.54, HBA 6, HBD 3, PSA 82.96, QED 0.62
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCCCCO)n1
InChIKey: KKAICBOHJLVDCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 315.42, ALogP 2.94, HBA 6, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N2CCNCC2)n1
InChIKey: RTCOZPJVISFGRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.42, ALogP 2.16, HBA 6, HBD 2, PSA 65.97, QED 0.8
Compound (SMILES): CSc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: KUEUDYJDIPJMFW-HAQNSBGRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 316.43, ALogP 2.98, HBA 6, HBD 2, PSA 70.93, QED 0.67
Compound (SMILES): CNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: JUUYWFQCWXBEPH-HAQNSBGRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 299.38, ALogP 2.3, HBA 6, HBD 3, PSA 82.96, QED 0.8
Compound (SMILES): CCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: VMVCKKNFEIDAEX-JOCQHMNTSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 313.41, ALogP 2.69, HBA 6, HBD 3, PSA 82.96, QED 0.79
Compound (SMILES): CCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: IPLZGPIOLOENJW-HDJSIYSDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.43, ALogP 3.08, HBA 6, HBD 3, PSA 82.96, QED 0.76
Compound (SMILES): CCCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DBWBCGYTGWUQRF-WKILWMFISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.49, ALogP 3.86, HBA 6, HBD 3, PSA 82.96, QED 0.62
Compound (SMILES): CCCC(C)Nc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: GJZCXJLZZFATOM-KURUOMIPSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 355.49, ALogP 3.85, HBA 6, HBD 3, PSA 82.96, QED 0.7
Compound (SMILES): CCCCN(C)c1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NZKWELHADKRVPQ-WKILWMFISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 355.49, ALogP 3.49, HBA 6, HBD 2, PSA 74.17, QED 0.79
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(N3CCCCC3)ncc2-c2ccccn2)CC1
InChIKey: BXVCQFJVWUUMKU-WKILWMFISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 353.47, ALogP 3.24, HBA 6, HBD 2, PSA 74.17, QED 0.88
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(NC3CCCCC3)ncc2-c2ccccn2)CC1
InChIKey: YYCBPQHVOAJHLZ-QAQDUYKDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 367.5, ALogP 4, HBA 6, HBD 3, PSA 82.96, QED 0.74
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)ncc2-c2ccccn2)CC1
InChIKey: OVPGPUIOPKYMQR-IYARVYRRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.48, ALogP 3.87, HBA 6, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(NCCc3ccccc3)ncc2-c2ccccn2)CC1
InChIKey: MXSXJVUUCUTMAN-WGSAOQKQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.5, ALogP 3.91, HBA 6, HBD 3, PSA 82.96, QED 0.57
Compound (SMILES): OCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: CTKKZYMHCDCJTB-JOCQHMNTSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 329.4, ALogP 1.66, HBA 7, HBD 4, PSA 103.19, QED 0.64
Compound (SMILES): OCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: ISCXJKAZTPOPNW-HDJSIYSDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 343.43, ALogP 2.05, HBA 7, HBD 4, PSA 103.19, QED 0.57
Compound (SMILES): OCCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: RTLVYUQCERXOJO-SHTZXODSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 357.46, ALogP 2.44, HBA 7, HBD 4, PSA 103.19, QED 0.54
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DMDQOCLVSGUEJT-SHTZXODSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.46, ALogP 3.47, HBA 6, HBD 3, PSA 82.96, QED 0.67
Compound (SMILES): CCCCNc1ncc(-c2cccnc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: QFFRGXIFYGLMLF-WKILWMFISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 341.46, ALogP 3.47, HBA 6, HBD 3, PSA 82.96, QED 0.67
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NC[C@H]2CC[C@H](N)CC2)n1
InChIKey: WORRXRIVSMTSEB-WKILWMFISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 354.5, ALogP 3.68, HBA 6, HBD 3, PSA 88.75, QED 0.63
Compound (SMILES): CCCCNc1ncc(-c2cc(CN3CCOCC3)ccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: QBCMBQCPRNSFJE-MXVIHJGJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.59, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.51
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NEZRLVDPFUFEKB-MXVIHJGJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.6, ALogP 4.7, HBA 7, HBD 3, PSA 86.2, QED 0.45
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN(C)C)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WQLWLOMHWYQNFN-IYARVYRRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 398.56, ALogP 3.53, HBA 7, HBD 3, PSA 86.2, QED 0.56
Compound (SMILES): CCCCNc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: XEHHSTXCXVSYIR-IYARVYRRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 490.63, ALogP 2.49, HBA 9, HBD 3, PSA 129.57, QED 0.45
Compound (SMILES): CCCCNc1ncc(-c2ccc(C(=O)NC3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WZSUDZDKYJWJPS-XUTJKUGGSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 481.65, ALogP 3.29, HBA 8, HBD 4, PSA 115.3, QED 0.4
Compound (SMILES): CCCCNc1ncc(-c2ccc(NC(=O)C3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: BONBXBPLENOTTM-XUTJKUGGSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 481.65, ALogP 3.75, HBA 8, HBD 4, PSA 115.3, QED 0.4
Compound (SMILES): CCCCNc1ncc(-c2ccc(CNC3CCCCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WERQRDFKILOXSK-HZCBDIJESA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 452.65, ALogP 4.89, HBA 7, HBD 4, PSA 94.99, QED 0.38
Compound (SMILES): CCCCNc1ncc(-c2ccc(CNC3CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: PWOIRDUWFWWFMT-WGSAOQKQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 410.57, ALogP 3.72, HBA 7, HBD 4, PSA 94.99, QED 0.44
Compound (SMILES): CCCCNc1ncc(-c2ccc(CNCCO)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NLXWFBBYANWXPR-IYARVYRRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 414.55, ALogP 2.55, HBA 8, HBD 5, PSA 115.22, QED 0.36
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NC2CCCCC2)n1
InChIKey: CURNCKHFJSIYBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.46, ALogP 4.5, HBA 5, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: JNYMZWUOQWXOII-SHTZXODSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 340.48, ALogP 3.43, HBA 6, HBD 3, PSA 88.75, QED 0.67
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](CN)CC2)n1
InChIKey: AGYRCBTVZCTMOP-WKILWMFISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 354.5, ALogP 3.68, HBA 6, HBD 3, PSA 88.75, QED 0.63
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(Nc2ccc(N)cc2)n1
InChIKey: OIVLGMGZZCFPCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 334.43, ALogP 4.08, HBA 6, HBD 3, PSA 88.75, QED 0.45
Compound (SMILES): CCCCNc1ncc(-c2ccc(F)cc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: OYQORZDLJYKSEI-QAQDUYKDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 358.46, ALogP 4.21, HBA 5, HBD 3, PSA 70.07, QED 0.65
Compound (SMILES): CCCCNc1nccc(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: TWOVQCHDPBWOKT-HAQNSBGRSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 264.37, ALogP 2.4, HBA 5, HBD 3, PSA 70.07, QED 0.69
Compound (SMILES): CCCCNc1ncc(-c2ccc(F)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: HTOALBYXWRQRAR-SHTZXODSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 359.45, ALogP 3.61, HBA 6, HBD 3, PSA 82.96, QED 0.66
Compound (SMILES): CCCCNc1ncc(-c2ccc(N3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: YVAPXKWBCBCTDS-KESTWPANSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 439.61, ALogP 3.22, HBA 8, HBD 3, PSA 89.44, QED 0.54
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: XYSYRHAUHUPOHK-MEMLXQNLSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 453.64, ALogP 3.21, HBA 8, HBD 3, PSA 89.44, QED 0.5
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: HSYSSKFCQHXOBP-MXVIHJGJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.59, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.51
Compound (SMILES): CCCCNc1ncc(-c2ncccc2CN2CCOCC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: FKDZRIQJGKWTDB-MXVIHJGJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.59, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.51
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NC2CCNCC2)n1
InChIKey: ARSCEEUSPNVXQA-UHFFFAOYSA-N
Target: Growth arrest-specific protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14393
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 326.45, ALogP 2.91, HBA 6, HBD 3, PSA 74.76, QED 0.68
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H]1OC(=O)CC(C)C
InChIKey: SVFNENPBKANKCW-ABJLESROSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@H]1OC(=O)CCCC
InChIKey: HYPUCEMBDNDVQU-ABJLESROSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: FMWVEUQSXVRCFQ-HXQMXDEDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: JILXNVFTERDRCZ-FDPAFNIFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: UYNIYVDORHVSTA-CDJZJNNCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIKey: FONJWGKYSXVPEY-MBJXGIAVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H]1OC(=O)CC(C)C
InChIKey: UFOZVEWEFIWWML-ABJLESROSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@H]1OC(=O)CCCC
InChIKey: WJEBDIQNCFVULI-ABJLESROSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: XDLCONKAGDFVRD-HXQMXDEDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: PEHMSVFCQGHWGR-FDPAFNIFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC/C=C/S(C)(=O)=O)NC(=O)OCc1ccccc1
InChIKey: IJUIDQWNEGTWHT-IIPRVFRDSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGase2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 693.82, ALogP 1.07, HBA 10, HBD 4, PSA 220.37, QED 0.16
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccccc1
InChIKey: PBNKEANYJCQEQI-KAMYIIQDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 2.63, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): NCCOCCOCCO
InChIKey: ASDQMECUMYIVBG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 149.19, ALogP -1.03, HBA 4, HBD 2, PSA 64.71, QED 0.45
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: LZUJDIWVWSRLRQ-UYRXBGFRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.48, ALogP 1.72, HBA 9, HBD 3, PSA 125.66, QED 0.35
Compound (SMILES): NCCOCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ZBYBDKHFLSHGBP-QNGOZBTKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 498.54, ALogP 1.74, HBA 10, HBD 3, PSA 134.89, QED 0.26
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccccc3)C(=O)N2)cc1
InChIKey: CQNULDWOIXHYFM-SILNSSARSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2, HBA 7, HBD 3, PSA 107.2, QED 0.39
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C3CC3)n(C3CCOCC3)c2n1.Cl
InChIKey: RAQAHHFDIQYSQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.57, ALogP 3.78, HBA 7, HBD 0, PSA 59.31, QED 0.63
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C)n(C3CCOCC3)c2n1.Cl
InChIKey: BTSFJHJCROCBRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.53, ALogP 3.21, HBA 7, HBD 0, PSA 59.31, QED 0.67
Compound (SMILES): CCc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1.Cl
InChIKey: WBFYZMXEXKRUJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.56, ALogP 3.47, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): COCCn1c(-c2ccccc2Cl)nc2c(N3CCN(CCF)CC3)nc(C)nc21.Cl
InChIKey: NYKCRWUWELTRCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.93, ALogP 3.19, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): COCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C(C)=O)CC3)nc(C)nc21.Cl
InChIKey: FZXBQRPZKNXVPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 428.92, ALogP 2.77, HBA 7, HBD 0, PSA 76.38, QED 0.62
Compound (SMILES): COCCn1c(-c2ccccc2Cl)nc2c(N3CCN4C(=O)CCC4C3)nc(C)nc21.Cl
InChIKey: VFPBKXHEWQRLLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 440.94, ALogP 2.91, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCN3CCCC3=O)c2n1.Cl
InChIKey: JCQUZKSREGZWPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.98, ALogP 2.83, HBA 7, HBD 0, PSA 70.39, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCS(C)(=O)=O)c2n1.Cl
InChIKey: OXWWPTWKQHSVRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP-55940 from rat CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 448.98, ALogP 2.25, HBA 8, HBD 0, PSA 84.22, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CC3)c2n1.Cl
InChIKey: ZHJDVSWMPWHWLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.9, ALogP 3.54, HBA 6, HBD 0, PSA 50.08, QED 0.69
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H]3CCOC3)c2n1.Cl
InChIKey: AKHXNMQKPWCTAS-RSAXXLAASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1.Cl
InChIKey: AKHXNMQKPWCTAS-XFULWGLBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CC2CCOCC2)CC1.Cl
InChIKey: AGOHXRYBJHVPSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.01, ALogP 4.02, HBA 7, HBD 0, PSA 59.31, QED 0.58