lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1[C@H](N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CN1C(=O)c1cc(F)ccc1S(C)(=O)=O
InChIKey: ATSWOOACPVCOCE-BFUOFWGJSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 534.55, ALogP 3.31, HBA 5, HBD 0, PSA 91.83, QED 0.42
Compound (SMILES): C[C@H]1[C@H](N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CN1C(=O)c1cc(F)ccc1S(C)(=O)=O
InChIKey: ATSWOOACPVCOCE-ORAYPTAESA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 534.55, ALogP 3.31, HBA 5, HBD 0, PSA 91.83, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1
InChIKey: KTMIHRRLURNTRX-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 548.58, ALogP 3.57, HBA 5, HBD 0, PSA 91.83, QED 0.43
Compound (SMILES): CN(C1CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: ZIMPDMWFLXDFDG-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 504.55, ALogP 3.03, HBA 5, HBD 0, PSA 91.83, QED 0.62
Compound (SMILES): CCN(C1CCN(C(=O)c2ccccc2OC(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: GZRAKRFQJIDWEE-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 524.48, ALogP 4.92, HBA 4, HBD 0, PSA 66.92, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)c(C(F)(F)F)c1
InChIKey: HJZPUOLVSAJMGV-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 570.53, ALogP 3.81, HBA 5, HBD 0, PSA 91.83, QED 0.49
Compound (SMILES): C[C@H]1[C@H](N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CN1C(=O)c1ccc(S(C)(=O)=O)cc1Cl
InChIKey: MEZUPKJWYSDXDF-RNODOKPDSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 551.01, ALogP 3.83, HBA 5, HBD 0, PSA 91.83, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC3(CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)C2)c(C(F)(F)F)c1
InChIKey: ILVKCKMIHRARPE-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 598.59, ALogP 4.44, HBA 5, HBD 0, PSA 91.83, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)N1CCC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1
InChIKey: GNBVLOUFXQQACS-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 598.59, ALogP 4.44, HBA 5, HBD 0, PSA 91.83, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(CS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(OC(F)(F)F)c1
InChIKey: MZITYFPUVHRRMN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 573.53, ALogP 4.33, HBA 6, HBD 0, PSA 97.82, QED 0.48
Compound (SMILES): CC(C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2OC(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: HMGFQDHFCUHWCY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 587.56, ALogP 4.72, HBA 6, HBD 0, PSA 97.82, QED 0.45
Compound (SMILES): COc1ccc(CN(CC2CCCCC2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: ANZYYJSHJNYWAU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human HeLa cells using PGH2 as substrate assessed as inhibition of IL-1beta/TNFalpha-stimulated PGE2 production preincubated for 30 mins followed by substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 417.53, ALogP 4.16, HBA 4, HBD 1, PSA 83.91, QED 0.7
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3ccccc3)cc2)cc1
InChIKey: LWPYGLGHBVBTJV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human HeLa cells using PGH2 as substrate assessed as inhibition of IL-1beta/TNFalpha-stimulated PGE2 production preincubated for 30 mins followed by substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 458.54, ALogP 5.52, HBA 4, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: RBXZDUYZCZMSQY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human HeLa cells using PGH2 as substrate assessed as inhibition of IL-1beta/TNFalpha-stimulated PGE2 production preincubated for 30 mins followed by substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.52, ALogP 5.57, HBA 4, HBD 1, PSA 83.91, QED 0.37
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: RGGMLEXNGZXVNZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human HeLa cells using PGH2 as substrate assessed as inhibition of IL-1beta/TNFalpha-stimulated PGE2 production preincubated for 30 mins followed by substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.55, ALogP 5.57, HBA 4, HBD 1, PSA 83.91, QED 0.34
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3)cc2)CC2CCCCC2)cc1
InChIKey: KZIXSLZWMBYEKN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human HeLa cells using PGH2 as substrate assessed as inhibition of IL-1beta/TNFalpha-stimulated PGE2 production preincubated for 30 mins followed by substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.6, ALogP 5.82, HBA 3, HBD 1, PSA 74.68, QED 0.46
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: MOCKCIARDSIELI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human HeLa cells using PGH2 as substrate assessed as inhibition of IL-1beta/TNFalpha-stimulated PGE2 production preincubated for 30 mins followed by substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 411.48, ALogP 3.78, HBA 4, HBD 1, PSA 83.91, QED 0.61
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(F)CC1
InChIKey: ISQFLEUXHWNACR-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1824 nM (pChEMBL 5.739999771118164)
Descriptors: MW 503.94, ALogP 5.3, HBA 6, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(F)(F)CC1
InChIKey: UBCHJGBQSIFFHH-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5311 nM (pChEMBL 5.28000020980835)
Descriptors: MW 521.93, ALogP 5.6, HBA 6, HBD 2, PSA 88.61, QED 0.45
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCCC(F)(F)C1
InChIKey: CJVSLXNVNBNKOM-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1891 nM (pChEMBL 5.71999979019165)
Descriptors: MW 521.93, ALogP 5.6, HBA 6, HBD 2, PSA 88.61, QED 0.45
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC2(CC1)OCCO2
InChIKey: YXSUNYVQHKBPDQ-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5187 nM (pChEMBL 5.289999961853027)
Descriptors: MW 543.98, ALogP 4.7, HBA 8, HBD 2, PSA 107.07, QED 0.48
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(N2CCCC2)CC1
InChIKey: LFEGDHBZJSJJHP-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1594 nM (pChEMBL 5.800000190734863)
Descriptors: MW 555.05, ALogP 5.43, HBA 7, HBD 2, PSA 91.85, QED 0.42
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(CCO)CC1
InChIKey: XBFVMMZNHWICGA-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2937 nM (pChEMBL 5.53000020980835)
Descriptors: MW 530, ALogP 4.96, HBA 7, HBD 3, PSA 108.84, QED 0.4
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCN(CCO)CC1
InChIKey: DRIKMVZVAZKQBE-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 4212 nM (pChEMBL 5.380000114440918)
Descriptors: MW 530.99, ALogP 3.48, HBA 8, HBD 3, PSA 112.08, QED 0.43
Compound (SMILES): C#CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IJIPMONKZNYTTI-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 455.88, ALogP 4.09, HBA 6, HBD 3, PSA 97.4, QED 0.48
Compound (SMILES): COC(=O)/C=C/CNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: XZQRWZRFISEWFN-FAAWYNLUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 515.93, ALogP 4.18, HBA 8, HBD 3, PSA 123.7, QED 0.3
Compound (SMILES): CN(C)CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: UOGHOWRNOZLTER-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2077 nM (pChEMBL 5.679999828338623)
Descriptors: MW 488.95, ALogP 4.02, HBA 7, HBD 3, PSA 100.64, QED 0.44
Compound (SMILES): CCN(CC)CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: GSDAGRRLPOIIOT-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2235 nM (pChEMBL 5.650000095367432)
Descriptors: MW 517.01, ALogP 4.8, HBA 7, HBD 3, PSA 100.64, QED 0.36
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: RLKFWXIKUUDQPW-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 529.02, ALogP 4.94, HBA 7, HBD 3, PSA 100.64, QED 0.38
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: BZRTYTTZHHRCLU-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 530.99, ALogP 3.79, HBA 8, HBD 3, PSA 109.87, QED 0.4
Compound (SMILES): COCCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: MFCUDKAWMIOPID-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1659 nM (pChEMBL 5.78000020980835)
Descriptors: MW 489.94, ALogP 4.49, HBA 7, HBD 3, PSA 106.63, QED 0.38
Compound (SMILES): COC(CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)OC
InChIKey: AGEKYFHTUYMNNG-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 519.96, ALogP 4.46, HBA 8, HBD 3, PSA 115.86, QED 0.34
Compound (SMILES): CN(C)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: AMQVRRBXYZICIR-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 502.98, ALogP 4.41, HBA 7, HBD 3, PSA 100.64, QED 0.37
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): CN(C)CCN(C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: YYHFEFKIJAZQPJ-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 502.98, ALogP 4.36, HBA 7, HBD 2, PSA 91.85, QED 0.47
Compound (SMILES): CCN(CC)CCN(C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: JEBVEZSMXJHGOF-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 531.03, ALogP 5.14, HBA 7, HBD 2, PSA 91.85, QED 0.37
Compound (SMILES): CN(C)CCCN(C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: CUIOOITULADHNM-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5261 nM (pChEMBL 5.28000020980835)
Descriptors: MW 517.01, ALogP 4.75, HBA 7, HBD 2, PSA 91.85, QED 0.42
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CC(O)C1
InChIKey: JTRXGTLYGPZLRF-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.89, ALogP 3.54, HBA 7, HBD 3, PSA 108.84, QED 0.52
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CC(F)C1
InChIKey: ZWVMSTKIWUSDSK-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 475.88, ALogP 4.52, HBA 6, HBD 2, PSA 88.61, QED 0.56
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(F)(F)C1
InChIKey: SQWZVZOXRJHIJX-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3121 nM (pChEMBL 5.510000228881836)
Descriptors: MW 507.9, ALogP 5.21, HBA 6, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): CN1CCN(C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: MLQHINYGKQJJHD-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5578 nM (pChEMBL 5.25)
Descriptors: MW 500.96, ALogP 4.11, HBA 7, HBD 2, PSA 91.85, QED 0.54
Compound (SMILES): O=C(NCCO)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: OUKKRCKTDNRYKU-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 461.88, ALogP 3.45, HBA 7, HBD 4, PSA 117.63, QED 0.43
Compound (SMILES): COCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NOXUXCSVXGPNOC-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3564 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.91, ALogP 4.1, HBA 7, HBD 3, PSA 106.63, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: FSGGHFJAQJIEQT-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 523.97, ALogP 3.5, HBA 8, HBD 3, PSA 131.54, QED 0.41
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: MPIQYQIEOBCLFG-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 522.61, ALogP 5.28, HBA 8, HBD 2, PSA 112.4, QED 0.26
Compound (SMILES): CCC(CC)C(=O)Nc1cc(N(Cc2cccs2)C(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: JPVWXWRYOBIERP-XYOKQWHBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 538.62, ALogP 5.24, HBA 7, HBD 4, PSA 136.4, QED 0.18
Compound (SMILES): CCC(CC)C(=O)Nc1cc(N(Cc2ccccc2)C(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: TWUBKQUQUMWBEY-RVDMUPIBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Non competitive inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 532.59, ALogP 5.18, HBA 6, HBD 4, PSA 136.4, QED 0.19
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)CNC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: BRSKTUDEJLPNHP-UXBLZVDNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 499.52, ALogP 2.7, HBA 7, HBD 6, PSA 174.29, QED 0.19
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)[C@H](C)NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: AEFKZBYKQCXPEM-USYSOWRXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Non competitive inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 513.55, ALogP 3.09, HBA 7, HBD 6, PSA 174.29, QED 0.19
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)[C@@H](NC(=O)/C=C/c2ccc(O)c(O)c2)C(C)C)ccc1OCC(=O)O
InChIKey: WXGMUKVNMKTRSU-ZDADTQBUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 541.6, ALogP 3.73, HBA 7, HBD 6, PSA 174.29, QED 0.16
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: OFXATWFWANHIMB-UBQCRTFRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 555.63, ALogP 4.12, HBA 7, HBD 6, PSA 174.29, QED 0.15
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: MXZKCSUOMHUBQG-XHTZSRGPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 589.65, ALogP 4.32, HBA 7, HBD 6, PSA 174.29, QED 0.12
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(C)=O)c(NC(=O)CCc2ccc(O)c(O)c2)cc1OCC(=O)O
InChIKey: VBWQMOYRWYNASE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 501.54, ALogP 3.47, HBA 7, HBD 6, PSA 174.29, QED 0.24
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)C(C)C)c(NC(=O)CCc2ccc(O)c(O)c2)cc1OCC(=O)O
InChIKey: DVJMNXPVLVMWSE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 529.59, ALogP 4.1, HBA 7, HBD 6, PSA 174.29, QED 0.21
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(C)=O)c(NC(=N)N)cc1OCC(=O)O
InChIKey: LEAPVUMOOSAXKN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 379.42, ALogP 1.79, HBA 5, HBD 6, PSA 166.63, QED 0.28
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)C(C)C)c(N)cc1OCC(=O)O
InChIKey: UIPDZSTYZLHAJO-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 365.43, ALogP 2.7, HBA 5, HBD 4, PSA 130.75, QED 0.5
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(C)=O)c(N)cc1OCC(=O)O
InChIKey: RTNRMSQRRDSPTN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 337.38, ALogP 2.07, HBA 5, HBD 4, PSA 130.75, QED 0.54
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=N)N)ccc1OCC(=O)O
InChIKey: MENAEPMQDPASCS-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.83, HBA 4, HBD 5, PSA 137.53, QED 0.37
Compound (SMILES): CCC(CC)C(=O)Nc1cc(N)ccc1OCC(=O)O
InChIKey: QSTWZYFBYQKECA-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.32, ALogP 2.11, HBA 4, HBD 3, PSA 101.65, QED 0.66
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)c2ccco2)ccc1OCC(=O)O
InChIKey: IUNIRIBCMNHWKN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.39, ALogP 3.37, HBA 5, HBD 3, PSA 117.87, QED 0.62
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(OCC(=O)O)c(NC(=O)C(CC)CC)c1
InChIKey: AVHAWZTWDFTJBH-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.47, ALogP 3.9, HBA 4, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1OCC(=O)O
InChIKey: DWSVKSBPRBBZDC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 434.51, ALogP 3.63, HBA 5, HBD 3, PSA 121.8, QED 0.52
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccccc45)CC3)c2c1
InChIKey: NBOCXHDDIWCACL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.56, ALogP 4.97, HBA 2, HBD 2, PSA 38.06, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)c2c1
InChIKey: UXHDUCMAMBKGHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 448.59, ALogP 4.98, HBA 3, HBD 2, PSA 47.29, QED 0.38
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccccc45)CC3)c2c1
InChIKey: VYIPGOSBTWWNBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.6, ALogP 4.84, HBA 3, HBD 2, PSA 47.29, QED 0.4
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(Br)cc45)CC3)c2c1
InChIKey: OALHAGWUIVDIFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 497.46, ALogP 5.73, HBA 2, HBD 2, PSA 38.06, QED 0.33
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(Br)cc45)CC3)c2c1
InChIKey: HHLNSVYJOCGXBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 509.49, ALogP 5.6, HBA 3, HBD 2, PSA 47.29, QED 0.31
Compound (SMILES): c1ccc2c(CCCN3CCN(CCCc4c[nH]c5ccccc45)CC3)c[nH]c2c1
InChIKey: ISMZQGBWFNTHDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 400.57, ALogP 4.83, HBA 2, HBD 2, PSA 38.06, QED 0.44
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)c2c1
InChIKey: OIJSABAKFJJEMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 436.55, ALogP 5.11, HBA 2, HBD 2, PSA 38.06, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(OC)cc45)CC3)c2c1
InChIKey: ZYEZLTYJZNIUDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 460.62, ALogP 4.85, HBA 4, HBD 2, PSA 56.52, QED 0.36
Compound (SMILES): Brc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(Br)cc45)CC3)c2c1
InChIKey: RHVNIKMJBSVJBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 558.36, ALogP 6.36, HBA 2, HBD 2, PSA 38.06, QED 0.26
Compound (SMILES): Brc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccccc45)CC3)c2c1
InChIKey: LNEQBXLUJXRVGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.47, ALogP 5.59, HBA 2, HBD 2, PSA 38.06, QED 0.35
Compound (SMILES): COCC(C)(C)Cc1noc(-c2sc(NC(C)=O)nc2C)n1
InChIKey: SCPTUEXEENTVEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.41, ALogP 2.68, HBA 7, HBD 1, PSA 90.14, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(C3CCOC3)no2)s1
InChIKey: YCHNEEQFKCPPTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as C5a-mediated PKB/Akt phosphorylation preincubated for 30 mins followed by C5a stimulation measured after 5 mins
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 294.34, ALogP 1.96, HBA 7, HBD 1, PSA 90.14, QED 0.93
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(N3CCOCC3)no2)s1
InChIKey: OKENAILZICLWCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.35, ALogP 1.3, HBA 8, HBD 1, PSA 93.38, QED 0.91
Compound (SMILES): Cc1nc(N)sc1-c1cnc(C(C)(C)C)o1
InChIKey: BCQGTEBRDWVALT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 237.33, ALogP 2.99, HBA 5, HBD 1, PSA 64.94, QED 0.83
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(C(C)(C)C)no2)s1
InChIKey: OMQWTFHLBGEYAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as C5a-mediated PKB/Akt phosphorylation preincubated for 30 mins followed by C5a stimulation measured after 5 mins
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 280.35, ALogP 2.76, HBA 6, HBD 1, PSA 80.91, QED 0.91
Compound (SMILES): Cc1nc(N)sc1-c1nc(C(C)(C)C)no1
InChIKey: XTPAXYQTXMQGQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 238.32, ALogP 2.38, HBA 6, HBD 1, PSA 77.83, QED 0.82
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(CC(F)(F)F)no2)s1
InChIKey: GWAMSYUFLVLMDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as C5a-mediated PKB/Akt phosphorylation preincubated for 30 mins followed by C5a stimulation measured after 5 mins
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 306.27, ALogP 2.56, HBA 6, HBD 1, PSA 80.91, QED 0.94
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(CCO)no2)s1
InChIKey: QJEIQCZLXODXCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 268.3, ALogP 0.99, HBA 7, HBD 2, PSA 101.14, QED 0.86
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(C(C)(C)CO)no2)s1
InChIKey: XXOHEXNYNSHYCT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 296.35, ALogP 1.73, HBA 7, HBD 2, PSA 101.14, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(CC(C)(C)O)no2)s1
InChIKey: PKLYIBAALCDZHF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 296.35, ALogP 1.77, HBA 7, HBD 2, PSA 101.14, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(CCCO)no2)s1
InChIKey: BCNWJQHJIWUGJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 282.32, ALogP 1.38, HBA 7, HBD 2, PSA 101.14, QED 0.86
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(C(C)(C)CCO)no2)s1
InChIKey: XZPTXEVLPXPLSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 310.38, ALogP 2.12, HBA 7, HBD 2, PSA 101.14, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(CC(C)(C)CO)no2)s1
InChIKey: HSOGBFZSVJIAOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as C5a-mediated PKB/Akt phosphorylation preincubated for 30 mins followed by C5a stimulation measured after 5 mins
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 310.38, ALogP 2.02, HBA 7, HBD 2, PSA 101.14, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(CCC(C)(C)O)no2)s1
InChIKey: OYAMSQMBKKKJLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 310.38, ALogP 2.16, HBA 7, HBD 2, PSA 101.14, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(CC(C)(C)C(C)O)no2)s1
InChIKey: GLQCVWRAOZDVOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as C5a-mediated PKB/Akt phosphorylation preincubated for 30 mins followed by C5a stimulation measured after 5 mins
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 324.41, ALogP 2.41, HBA 7, HBD 2, PSA 101.14, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(N3CCCC(O)C3)no2)s1
InChIKey: WFQFHKQIDOCQTL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as C5a-mediated PKB/Akt phosphorylation preincubated for 30 mins followed by C5a stimulation measured after 5 mins
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 323.38, ALogP 1.42, HBA 8, HBD 2, PSA 104.38, QED 0.88
Compound (SMILES): NNc1nc2cc(Cl)ccc2s1
InChIKey: MJAOIHNAUFRSRU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 199.67, ALogP 2.24, HBA 4, HBD 2, PSA 50.94, QED 0.55
Compound (SMILES): Oc1ccc(O)c(O)c1
InChIKey: GGNQRNBDZQJCCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 126.11, ALogP 0.8, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): Cc1cc(N)ccc1O
InChIKey: HDGMAACKJSBLMW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human N-terminal His6-tagged PDE10A2 catalytic domain expressed in Escherichia coli BL21(DE3) RIL cells using 3',5'-cGMP as substrate by colorimetric assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 123.16, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.4
Compound (SMILES): OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: GNTPQQUJBAFHOR-MRLBHPIUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Binding affinity to Escherichia coli FimH
Measurement: Kd = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 310.3, ALogP -1.79, HBA 7, HBD 5, PSA 119.61, QED 0.42
Compound (SMILES): CCc1nc(CN2C[C@@H](C(=O)NCc3ccccc3Cl)[C@H](c3cccnc3)C2)c[nH]1
InChIKey: XZMDNRBQKUIHKB-VQTJNVASSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at recombinant human GPR39 expressed in CHO-K1 cells assessed as increase of Zn2+-induced cAMP production preincubated for 30 mins measured after 60 mins
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 423.95, ALogP 3.55, HBA 4, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CCc1nc(CN2C[C@H](C(=O)NCc3ccccc3Cl)[C@@H](c3cccnc3)C2)c[nH]1
InChIKey: XZMDNRBQKUIHKB-UXHICEINSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at recombinant human GPR39 expressed in CHO-K1 cells assessed as increase of Zn2+-induced cAMP production preincubated for 30 mins measured after 60 mins
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 423.95, ALogP 3.55, HBA 4, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): COc1cccc([C@@H]2CCN(CCc3ccccc3)C[C@H]2C(=O)NCCc2ccccn2)c1
InChIKey: BHJGJZILMGKCDE-RRPNLBNLSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at recombinant human GPR39 expressed in CHO-K1 cells assessed as increase of Zn2+-induced cAMP production preincubated for 30 mins measured after 60 mins
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.59, ALogP 4.1, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3cn4cc(Cl)ccc4n3)CC2)nc1
InChIKey: UGDJVSURAKMIPU-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at GPR39 in human HT-29 cells assessed as increase in intracellular Ca2+ mobilization after 72 hrs by FLIPR assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.83, ALogP 2.58, HBA 6, HBD 0, PSA 60.46, QED 0.72
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(-c3ccn4ccnc4c3)c(F)c2)C(=O)O1
InChIKey: OMGYQMYQUBRDBB-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as terfenadine hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.37, ALogP 2.6, HBA 5, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(-c3ccn4ncnc4c3)c(F)c2)C(=O)O1
InChIKey: NWLPPUYKURFGOD-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as terfenadine hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.36, ALogP 2, HBA 6, HBD 1, PSA 88.83, QED 0.76
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccn3ccnc3c2)c(F)c1
InChIKey: URBPETAAWZXGNX-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as terfenadine hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 378.37, ALogP 2.76, HBA 7, HBD 0, PSA 77.55, QED 0.55