lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(N)CC3(C)C)ncc1Cl
InChIKey: HAFZQSVDZNBXHX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 497.96, ALogP 4.06, HBA 7, HBD 5, PSA 134.06, QED 0.36
Compound (SMILES): CCc1nnc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)s1
InChIKey: LYCLXIQEHQSLKK-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 min followed by substrate addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.52, ALogP 3.61, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): CC(Sc1nnc(-c2ccc(NC(=O)c3ccccc3)cc2)n1C)C(=O)O
InChIKey: CRGWCHJVKVUYFJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant N-terminus FLAG-tagged DGAT1 expressed in baculovirus infected insect Sf9 cells assessed as triglyceride synthesis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 382.45, ALogP 3.3, HBA 6, HBD 2, PSA 97.11, QED 0.64
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)CN(C)C)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: SUYGFOIHVCODJK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 583.07, ALogP 3.78, HBA 8, HBD 5, PSA 140.38, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(C)=O)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: XYOPQVWEXJZQCI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 3211 nM (pChEMBL 5.489999771118164)
Descriptors: MW 540, ALogP 4.24, HBA 7, HBD 5, PSA 137.14, QED 0.32
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)COC)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: QCTMPQBRINMINO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 3111 nM (pChEMBL 5.510000228881836)
Descriptors: MW 570.03, ALogP 3.87, HBA 8, HBD 5, PSA 146.37, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)N2CCCC2)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: ILEFGGNDNBDVKV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 1729 nM (pChEMBL 5.760000228881836)
Descriptors: MW 595.08, ALogP 4.91, HBA 7, HBD 5, PSA 140.38, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)OC)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: BMMWMYXOCBSSCZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 556, ALogP 4.46, HBA 8, HBD 5, PSA 146.37, QED 0.3
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl
InChIKey: GGJPKPHOWZDYAP-GOSISDBHSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 593.97, ALogP 4.78, HBA 7, HBD 5, PSA 137.14, QED 0.26
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl
InChIKey: GGJPKPHOWZDYAP-SFHVURJKSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 593.97, ALogP 4.78, HBA 7, HBD 5, PSA 137.14, QED 0.26
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)COC)CC3(C)C)ncc1Cl
InChIKey: ITBJAHYMMJZDJN-HXUWFJFHSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 1807 nM (pChEMBL 5.739999771118164)
Descriptors: MW 570.03, ALogP 3.87, HBA 8, HBD 5, PSA 146.37, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)COC)CC3(C)C)ncc1Cl
InChIKey: ITBJAHYMMJZDJN-FQEVSTJZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 570.03, ALogP 3.87, HBA 8, HBD 5, PSA 146.37, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)N2CCCC2)CC3(C)C)ncc1Cl
InChIKey: HGSNUBHWAMMKIR-JOCHJYFZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 595.08, ALogP 4.91, HBA 7, HBD 5, PSA 140.38, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)N2CCCC2)CC3(C)C)ncc1Cl
InChIKey: HGSNUBHWAMMKIR-QFIPXVFZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 595.08, ALogP 4.91, HBA 7, HBD 5, PSA 140.38, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)OC)CC3(C)C)ncc1Cl
InChIKey: XMKAFTZMVDNUII-LJQANCHMSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 556, ALogP 4.46, HBA 8, HBD 5, PSA 146.37, QED 0.3
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)OC)CC3(C)C)ncc1Cl
InChIKey: XMKAFTZMVDNUII-IBGZPJMESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 556, ALogP 4.46, HBA 8, HBD 5, PSA 146.37, QED 0.3
Compound (SMILES): CN1CCCC[C@H]1[C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIKey: XPXKFXNVIAOBEI-HKUYNNGSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.87, ALogP 5.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1c(CC(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: GERZTEWXMYZPMO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 445.51, ALogP 3.46, HBA 6, HBD 1, PSA 85.6, QED 0.42
Compound (SMILES): Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: GABHWWZRGKUDMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.49, ALogP 3.07, HBA 6, HBD 1, PSA 85.6, QED 0.58
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO)c2C)cc1
InChIKey: XKGIWYZCTPXUJG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.59, ALogP 3.66, HBA 7, HBD 1, PSA 85.6, QED 0.41
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO)c2C)cc1
InChIKey: RZNAWVLVWJMDMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.62, ALogP 4.05, HBA 7, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO)c2C)cc1
InChIKey: UMPZJQTXLJMIRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.52, ALogP 2.94, HBA 7, HBD 1, PSA 94.83, QED 0.54
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO)c2C)cc1
InChIKey: ZRYAKPZQCKODEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 457.55, ALogP 3.33, HBA 7, HBD 1, PSA 94.83, QED 0.39
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: VQFOWZYKVVWMIH-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 641.65, ALogP 4.77, HBA 8, HBD 0, PSA 126.02, QED 0.27
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: HCKSMTZJPHUILQ-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 641.65, ALogP 4.77, HBA 8, HBD 0, PSA 126.02, QED 0.27
Compound (SMILES): C[C@H](c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: WBDHGQKNHMJIJS-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 638.67, ALogP 5.09, HBA 8, HBD 0, PSA 121.84, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(F)cc1
InChIKey: IDDXXAWEEOXTID-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 608.59, ALogP 4.64, HBA 7, HBD 0, PSA 102.23, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: VAFLACDLTUTBTG-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 625.04, ALogP 5.16, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: SZWUWMCPQCHJFN-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 625.04, ALogP 5.16, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: HVQPVIBEPUHUPH-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 651.08, ALogP 5.55, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: CTEITUDGLRIHMG-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 651.08, ALogP 5.55, HBA 7, HBD 0, PSA 102.23, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(F)cc1
InChIKey: HLRSJAFCIHUSTE-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 608.59, ALogP 4.64, HBA 7, HBD 0, PSA 102.23, QED 0.26
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(F)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: CEOMDOWGTNXPJQ-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 634.63, ALogP 5.03, HBA 7, HBD 0, PSA 102.23, QED 0.26
Compound (SMILES): CCC(CC)c1cc(C)n2nc(-c3cnc(OC(F)F)cc3C)n(C)c(=O)c12
InChIKey: GWBAFTMETZIBIN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as CRF-stimulated cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 390.43, ALogP 4.22, HBA 6, HBD 0, PSA 61.42, QED 0.63
Compound (SMILES): Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: COBPUIABHPLUMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 458.49, ALogP 3.15, HBA 8, HBD 0, PSA 117.74, QED 0.21
Compound (SMILES): Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: QYLIQJQSFODNCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of platelet COX1-mediated TXB2 production in LPS-induced human whole blood after 60 mins by radioimmunoassay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 476.48, ALogP 3.29, HBA 8, HBD 0, PSA 117.74, QED 0.2
Compound (SMILES): Cc1c(CC(=O)OCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: ZRTXBRQDUJYTDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.51, ALogP 3.68, HBA 8, HBD 0, PSA 117.74, QED 0.18
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO[N+](=O)[O-])c2C)cc1
InChIKey: UWEAKWBLBNQJFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 518.61, ALogP 4.26, HBA 9, HBD 0, PSA 117.74, QED 0.12
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO[N+](=O)[O-])c2C)cc1
InChIKey: RKEKUEBGNLSUBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells after 24 hrs by radioimmunoassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.52, ALogP 3.16, HBA 9, HBD 0, PSA 126.97, QED 0.18
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO[N+](=O)[O-])c2C)cc1
InChIKey: HGVAQSWCWWCEQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.55, ALogP 3.55, HBA 9, HBD 0, PSA 126.97, QED 0.17
Compound (SMILES): Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: PORFXTNULPJUBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.5, ALogP 2.93, HBA 6, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: FZCWJSIRPYGSIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of platelet COX1-mediated TXB2 production in LPS-induced human whole blood after 60 mins by radioimmunoassay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 431.49, ALogP 3.07, HBA 6, HBD 1, PSA 85.6, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)c1cc(Cl)ccc1O
InChIKey: MOGBASXXMDTQMD-CSKARUKUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.75, ALogP 4.49, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1O
InChIKey: RNDFIDUOVAGOQF-DCIPZJNNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(F)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: OGOOFRAEIZJDSW-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 634.63, ALogP 5.03, HBA 7, HBD 0, PSA 102.23, QED 0.26
Compound (SMILES): C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(O)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: QTVDULQPUXPKEL-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 575.55, ALogP 5.11, HBA 8, HBD 1, PSA 110.44, QED 0.27
Compound (SMILES): FCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: XTXVTJGNOBELJF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 311.4, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): FCCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: JJMQPXXODDTMDK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.48, ALogP 5.39, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
InChIKey: LRBQTFPUUPFJQW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2 using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki >= 770 nM (pChEMBL 6.113999843597412)
Descriptors: MW 311.39, ALogP 2.15, HBA 5, HBD 2, PSA 66.07, QED 0.76
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCOCC3)c2c1
InChIKey: RNLNRXGCWGOQMW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2 using [3H]cAMP as substrate by scintillation proximity assay
Measurement: Ki >= 4793 nM (pChEMBL 5.318999767303467)
Descriptors: MW 326.4, ALogP 3.33, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): COc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DRBIJLJBIZNBSI-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of N-methyl-maleimide-induced current by patch clamp assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DRBIJLJBIZNBSI-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of N-methyl-maleimide-induced current by patch clamp assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(=O)N(O)C(=O)[C@H]2C(C)C)cc1
InChIKey: FTRCUXMVUJZMHT-CYBMUJFWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 342.37, ALogP 0.47, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JVBFGGAYMSJQBZ-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 388.45, ALogP 2.13, HBA 5, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: RQCBSNJRFVZHOS-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 404.44, ALogP 2.25, HBA 6, HBD 1, PSA 104.22, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
InChIKey: JIKNCQOTMSZCCM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 282.32, ALogP 1.72, HBA 4, HBD 2, PSA 88.26, QED 0.84
Compound (SMILES): CCOC(=O)c1cc2cc(C(N)=O)ccc2[nH]1
InChIKey: HNSDWMLOQWSYEZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 232.24, ALogP 1.44, HBA 3, HBD 2, PSA 85.18, QED 0.79
Compound (SMILES): CCCC(=O)c1cc2cc(C(N)=O)ccc2[nH]1
InChIKey: NSMIRZBXLNLXDX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 230.27, ALogP 2.25, HBA 2, HBD 2, PSA 75.95, QED 0.79
Compound (SMILES): CCNC(=O)c1cc2cc(C(N)=O)ccc2[nH]1
InChIKey: DUIOAVKMTLORSS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 231.25, ALogP 1.02, HBA 2, HBD 3, PSA 87.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(NC(C)=O)ccc2[nH]1
InChIKey: NPIPEGMWIPYGFS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 246.27, ALogP 2.3, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(C3=NCCO3)cc2c1
InChIKey: BPAGZGRJYMKXTM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 243.27, ALogP 1.9, HBA 3, HBD 2, PSA 66.48, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccccc3)ccc2[nH]1
InChIKey: LGCJHSHDRDEELV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 265.31, ALogP 4.01, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccccn3)ccc2[nH]1
InChIKey: YCALHTWCQXREQN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 266.3, ALogP 3.41, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cccnc3)ccc2[nH]1
InChIKey: LOJFRPMFTHNIRX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 266.3, ALogP 3.41, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccncc3)ccc2[nH]1
InChIKey: HESNUJSXTQZPIZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 = 225000 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 266.3, ALogP 3.41, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccncc3C)ccc2[nH]1
InChIKey: BPFTZTNLEWSFNX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 280.33, ALogP 3.72, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cncn3C)ccc2[nH]1
InChIKey: FOLNSFQIWULSJC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 269.3, ALogP 2.75, HBA 4, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)OC)nn3C)ccc2[nH]1
InChIKey: BUDKKUJVRGJAJW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 327.34, ALogP 2.53, HBA 6, HBD 1, PSA 86.21, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)nn3C)ccc2[nH]1
InChIKey: XYAPTVNWZXNGOT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 403.44, ALogP 3.07, HBA 6, HBD 2, PSA 101.9, QED 0.48
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(=O)[nH]c4)nn3C)ccc2[nH]1
InChIKey: REANBRVQFZEMPZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.44, ALogP 2.36, HBA 6, HBD 3, PSA 121.87, QED 0.41
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: MMJPVSDTLGFIQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Affinity Biochemical interaction (FRET assay) EUB0000730a MMP13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 3, PSA 126.31, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)O)cc4)nn3C)ccc2[nH]1
InChIKey: UHHFYGOUQISNPH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 460.49, ALogP 3.3, HBA 6, HBD 3, PSA 126.31, QED 0.35
Compound (SMILES): CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)ncc3C)ccc2[nH]1
InChIKey: DMKUTALHEIQGEX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorimetry
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 414.47, ALogP 4.04, HBA 5, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): CC(=O)C(=O)[C@@H](O)[C@H](C)O
InChIKey: AIPDLMFOMKZWOH-UCORVYFPSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity at Vibrio harveyi MM32 LuxP receptor assessed as decrease in receptor agonist DPD-induced bioluminescence after 5 hrs 30 mins
Measurement: IC50 = 57540 nM (pChEMBL 4.239999771118164)
Descriptors: MW 146.14, ALogP -1.11, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CC[C@@H](O)C3)c2c1
InChIKey: LPMLXYRXWMPONQ-GFCCVEGCSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Displacement of [3H]cAMP from PDE11A3 by competitive binding assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.4, ALogP 2.3, HBA 5, HBD 2, PSA 74.27, QED 0.77
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOCC3)c2c1
InChIKey: UBGXXNXAPLUDQK-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Displacement of [3H]cAMP from PDE11A3 by competitive binding assay
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 326.4, ALogP 2.57, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOC(C)C3)c2c1
InChIKey: GRYOJSUKVCMOQH-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Displacement of [3H]cAMP from PDE11A3 by competitive binding assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCOC(CO)C3)c2c1
InChIKey: QBPNUOUMHJVJCZ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Displacement of [3H]cAMP from PDE11A3 by competitive binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.43, ALogP 1.93, HBA 6, HBD 2, PSA 83.5, QED 0.74
Compound (SMILES): COCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): COc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DRBIJLJBIZNBSI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: IPHACPSYWWYGQN-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Displacement of [3H]cAMP from PDE11A3 by competitive binding assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): Cc1cc(O)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: RTMNFVPPLIVCTL-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Displacement of [3H]cAMP from PDE11A3 by competitive binding assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 326.4, ALogP 2.66, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): COCCOc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: LTIBUVNAKXWUAU-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Displacement of [3H]cAMP from PDE11A3 by competitive binding assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.48, ALogP 2.98, HBA 6, HBD 1, PSA 72.5, QED 0.66
Compound (SMILES): Cc1cc(OC(C)C)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: BXLXWGMNQZCEKI-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Displacement of [3H]cAMP from PDE11A3 by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 3.74, HBA 5, HBD 1, PSA 63.27, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
InChIKey: NGBFROQDGZCMCE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 422.42, ALogP 3.36, HBA 8, HBD 2, PSA 103.19, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Nc3ncnc4cc(OC)c(OC)cc34)cn2)c1
InChIKey: FWRUVEHMIVRQGU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.46, ALogP 3.23, HBA 9, HBD 2, PSA 112.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3cnn(CC(=O)Nc4ccc(N(C)C)cc4)c3)c2cc1OC
InChIKey: GERTXWLPZYPXBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 phosphorylation by cell based assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 447.5, ALogP 3.29, HBA 9, HBD 2, PSA 106.43, QED 0.42
Compound (SMILES): COc1cc2ncnc(Nc3cnn(CC(=O)Nc4ccc(N(C)C)cn4)c3)c2cc1OC
InChIKey: OTLBXDXENSMYGU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.49, ALogP 2.69, HBA 10, HBD 2, PSA 119.32, QED 0.42
Compound (SMILES): COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(N(C)C)cn4)c3)c2cc1OC
InChIKey: DYSDUQPAIATDAA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.47, ALogP 2.74, HBA 10, HBD 1, PSA 116.52, QED 0.43
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)c1
InChIKey: JGFZPZGREYNUPH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.44, ALogP 3.28, HBA 9, HBD 1, PSA 109.62, QED 0.45
Compound (SMILES): COCCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)c2cc1OC
InChIKey: VPDYUDURNXPNMA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.49, ALogP 3.3, HBA 10, HBD 1, PSA 118.85, QED 0.32
Compound (SMILES): COCCOc1cc2c(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)ncnc2cc1OC
InChIKey: QPNALTDCQOTWLI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.49, ALogP 3.3, HBA 10, HBD 1, PSA 118.85, QED 0.32
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OCCN5CCCCC5)cc34)cn2)c1
InChIKey: OSEYUXXMDLYZKE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 532.6, ALogP 4.14, HBA 10, HBD 1, PSA 112.86, QED 0.3
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OCCN5CCCC5)c(OC)cc34)cn2)c1
InChIKey: JQDTYPFSLIFJAT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.57, ALogP 3.75, HBA 10, HBD 1, PSA 112.86, QED 0.32
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)cc(OC)c34)cn2)c1
InChIKey: XLZFINWQTYEKJR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.44, ALogP 3.28, HBA 9, HBD 1, PSA 109.62, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ccnc4cc(OC)c(C#N)cc34)cn2)c1
InChIKey: RDWQPGCGRCTSIN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.44, ALogP 3.75, HBA 8, HBD 1, PSA 111.29, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)c1
InChIKey: NZTCZQRXCIAJMP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.45, ALogP 3.89, HBA 8, HBD 1, PSA 96.73, QED 0.45
Compound (SMILES): CCn1cc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)cn1
InChIKey: WDDLXDTWOAENKE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.43, ALogP 2.49, HBA 10, HBD 1, PSA 118.21, QED 0.46
Compound (SMILES): CCn1cc(NC(=O)Cc2cc(Oc3ccnc4cc(OC)c(OC)cc34)n[nH]2)cn1
InChIKey: VSAFHDPEDTWNLQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.45, ALogP 3.17, HBA 8, HBD 2, PSA 116.18, QED 0.45
Compound (SMILES): COc1cc2ncnc(Oc3ccc(CC(=O)Nc4ccc(N(C)C)cn4)cc3)c2cc1OC
InChIKey: OEZUXIBNCYTQAV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation by cell based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 459.51, ALogP 4.08, HBA 8, HBD 1, PSA 98.7, QED 0.42