lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1sc2nc(-c3ccc4c(c3)OCCO4)cc(C(F)(F)F)c2c1N
InChIKey: HOGYSYLOZGWESP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.36, ALogP 3.43, HBA 6, HBD 2, PSA 100.46, QED 0.69
Compound (SMILES): NC(=O)c1sc2nc(Cc3ccccc3)cc(C(F)(F)F)c2c1N
InChIKey: WMHPSFAHYUOFQO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 351.35, ALogP 3.59, HBA 4, HBD 2, PSA 82, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(N)=O)sc3n2)o1
InChIKey: ORAOURDJEJIRFN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 341.31, ALogP 3.56, HBA 5, HBD 2, PSA 95.14, QED 0.74
Compound (SMILES): NC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N
InChIKey: ZUXYCMFMWJDQND-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.36, ALogP 3.72, HBA 5, HBD 2, PSA 82, QED 0.74
Compound (SMILES): NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N
InChIKey: BQRFSYULMDQYOA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.39, ALogP 3.9, HBA 5, HBD 2, PSA 95.14, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(N)=O)c(N)c23)cc1
InChIKey: NFEYLOAZOSDFOB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 375.45, ALogP 4.32, HBA 5, HBD 2, PSA 91.23, QED 0.56
Compound (SMILES): CNC(=O)c1sc2ncccc2c1N
InChIKey: UXCIDOGQTQTFGY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.26, ALogP 1.24, HBA 4, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): CN(C)C(=O)c1sc2ncccc2c1N
InChIKey: UBEJPUSOVMLRSO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.28, ALogP 1.58, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): NNC(=O)c1sc2ncccc2c1N
InChIKey: OUWZLWNYPMYNNH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.25, ALogP 0.48, HBA 5, HBD 3, PSA 94.03, QED 0.36
Compound (SMILES): CCOC(=O)c1sc2ccccc2c1N
InChIKey: XZSFZYVMRZLUOJ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.28, ALogP 2.66, HBA 4, HBD 1, PSA 52.32, QED 0.79
Compound (SMILES): Nc1c(C(=O)O)sc2ccccc12
InChIKey: AWUMBCKNGJAKOM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.23, ALogP 2.18, HBA 3, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CNc1c(C(N)=O)sc2ccccc12
InChIKey: YDOAWMRSNVVHGT-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 206.27, ALogP 2.04, HBA 3, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): NC(=O)c1oc2ccccc2c1N
InChIKey: FXOYSSLDDDZIJN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.17, ALogP 1.11, HBA 3, HBD 2, PSA 82.25, QED 0.68
Compound (SMILES): NC(=O)c1sc2ccccc2c1O
InChIKey: HTILUUALMNRENB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.23, ALogP 1.71, HBA 3, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): NC(=O)c1sc2cccnc2c1N
InChIKey: IEXXWSNPQQUHIS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 193.23, ALogP 0.98, HBA 4, HBD 2, PSA 82, QED 0.71
Compound (SMILES): Nc1c(C(=O)O)sc2ncccc12
InChIKey: HGKGNTBBCCWIRD-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.22, ALogP 1.58, HBA 4, HBD 2, PSA 76.21, QED 0.72
Compound (SMILES): Nc1ncnc2c1oc1ccccc12
InChIKey: KLGPSUOHSZMZQM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 185.19, ALogP 1.96, HBA 4, HBD 1, PSA 64.94, QED 0.58
Compound (SMILES): Nc1ncnc2c1[nH]c1ccccc12
InChIKey: SDECALZHPDNOHC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 184.2, ALogP 1.69, HBA 3, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): Nc1ncnc2c1sc1cccc(-c3ccccc3)c12
InChIKey: VLVHGXFPHVIMGE-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 277.35, ALogP 4.09, HBA 4, HBD 1, PSA 51.8, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ccc(-c3ccccc3)cc12
InChIKey: DUFISRNDZVJBEZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 277.35, ALogP 4.09, HBA 4, HBD 1, PSA 51.8, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1c(-c3ccccc3)cccc12
InChIKey: DLNCAFOSOXOZCR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 277.35, ALogP 4.09, HBA 4, HBD 1, PSA 51.8, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1nc(-c3ccccc3)ccc12
InChIKey: UHCFWMLMHLXUTN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 278.34, ALogP 3.49, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1nc(N)c2sc3ncccc3c2n1
InChIKey: YCJLHWUDGUXLSF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 216.27, ALogP 2.13, HBA 5, HBD 1, PSA 64.69, QED 0.62
Compound (SMILES): Nc1nc(-c2ccccc2)nc2c1sc1ncccc12
InChIKey: IZGKTGDDWZBVNC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.34, ALogP 3.49, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1O
InChIKey: MHCLZKGUUFRJCO-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 666.89, ALogP 6.5, HBA 8, HBD 5, PSA 140.23, QED 0.08
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)cc3)CC2)ccc1O
InChIKey: VVZDAMSHHUSQQC-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 682.88, ALogP 6.2, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cccc(O)c3)CC2)ccc1O
InChIKey: XRUGWYOIFVUFLD-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 682.88, ALogP 6.2, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3O)CC2)ccc1O
InChIKey: HJDXDXHHUVMBAQ-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 682.88, ALogP 6.2, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(F)cc3O)CC2)ccc1O
InChIKey: YYNSODJGHSFYEU-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 700.87, ALogP 6.34, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cccc(F)c3O)CC2)ccc1O
InChIKey: NNDJFKAXZPUHPC-UMSFTDKQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 700.87, ALogP 6.34, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cc(C#N)ccc3O)CC2)ccc1O
InChIKey: DCLLCRKTECSOJS-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki > 73 nM (pChEMBL 7.13700008392334)
Descriptors: MW 707.89, ALogP 6.07, HBA 10, HBD 6, PSA 184.25, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cc(F)cc(F)c3O)CC2)ccc1O
InChIKey: SKTXVMKLBITPKW-UMSFTDKQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 718.86, ALogP 6.48, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cc(O)cc(F)c3)CC2)ccc1O
InChIKey: YDYGDSDQUGVCTL-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 700.87, ALogP 6.34, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(F)c3)CC2)ccc1O
InChIKey: UKIZSSAMRMJVHP-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 700.87, ALogP 6.34, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cc(F)c(O)cc3F)CC2)ccc1O
InChIKey: PBXXNFYJZUROSJ-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 718.86, ALogP 6.48, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: NLEWMFKEAMXROY-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 717.33, ALogP 6.86, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): Cc1ccc(NC(=O)OC2CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)c(-c2ccc(O)c(Cl)c2)c1
InChIKey: OJVPMYOYQFRHSC-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 731.36, ALogP 7.16, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): Cc1ccc(-c2ccc(O)c(Cl)c2)c(NC(=O)OC2CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)c1
InChIKey: QUPPZULLRXQLGP-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 731.36, ALogP 7.16, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): Cc1cc(C)c(NC(=O)OC2CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)c(-c2ccc(O)c(Cl)c2)c1
InChIKey: XKANEACQXQNDQP-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 745.38, ALogP 7.47, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccc(F)cc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: ICCARDNTCOUOPW-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 735.32, ALogP 7, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3cc(F)ccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: OEMARKIPGSUZKA-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 735.32, ALogP 7, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: NKHXRZSJUJKIDV-UMSFTDKQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 703.3, ALogP 6.47, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: QKMFQEAWWXOBAM-BHVANESWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 731.36, ALogP 7.25, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: LVPZMNAGJCNTKS-QNGWXLTQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 745.38, ALogP 7.64, HBA 9, HBD 6, PSA 160.46, QED 0.05
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CC[C@@H](OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)C2)ccc1O
InChIKey: MSAQGVKTRRVSDT-YJNPBZNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 703.3, ALogP 6.47, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2C[C@H]3C[C@@]3(COC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)C2)ccc1O
InChIKey: GHEXUPCRJJWFHU-FNNIOBQYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 729.34, ALogP 6.71, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2C[C@@H]3[C@@H](COC(=O)Nc4ccccc4-c4ccc(O)c(Cl)c4)[C@@H]3C2)ccc1O
InChIKey: NYJDYILKQVAKDD-XQICOKAMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 729.34, ALogP 6.57, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2C3CCC2CC(OC(=O)Nc2ccccc2-c2ccc(O)c(Cl)c2)C3)ccc1O
InChIKey: YUFFZHVXHZKZLX-SCAWEBRLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 743.37, ALogP 7.39, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCc2ccc(OCCN3CCC(OC(=O)Nc4ccccc4-c4ccc(O)c(Cl)c4)CC3)cc2)ccc1O
InChIKey: ZMONBPURLAYZLL-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 739.29, ALogP 5.75, HBA 10, HBD 6, PSA 169.69, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCc2ccc(OCCCN3CCC(OC(=O)Nc4ccccc4-c4ccc(O)c(Cl)c4)CC3)cc2)ccc1O
InChIKey: OLQVXOXGEMTERL-QNGWXLTQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 753.32, ALogP 6.14, HBA 10, HBD 6, PSA 169.69, QED 0.06
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(-c3ccncc3)c2n1
InChIKey: BVQWSDBFAOWWDC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 301.35, ALogP 4.3, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3O)c(-c3ccncc3)c2n1
InChIKey: QWRCFZGHYPOUIQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3ccncc3)c2n1
InChIKey: KUNHPEDBMGOUSU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin)
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(O)cc3)c(-c3ccncc3)c2n1
InChIKey: WQYGHAWATPQKSY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(F)c3)c(-c3ccncc3)c2n1
InChIKey: ZTSPJVCFRZCLND-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 319.34, ALogP 4.44, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(-c3ccc4cc(O)ccc4c3)c(-c3ccncc3)c2n1
InChIKey: BQDBCRXWZHBZIF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.41, ALogP 5.16, HBA 4, HBD 2, PSA 71.03, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(-c3cc(O)cc(O)c3)c(-c3ccncc3)c2n1
InChIKey: DAFIALGILPWCBE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.35, ALogP 3.71, HBA 5, HBD 3, PSA 91.26, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3cccnc3)c2n1
InChIKey: ODAXVAVWSCMUAX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin)
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3ccccn3)c2n1
InChIKey: VRYNNJRVZLATOA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): C=CCN1CCN(Cc2ccc(OC)cc2)C[C@@H]1CCO
InChIKey: NXVKBEFRBFPIMN-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma-1 receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 290.41, ALogP 1.75, HBA 4, HBD 1, PSA 35.94, QED 0.78
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccccc3)[C@@H](CCCO)C2)cc1
InChIKey: RYGFSCZRXJYPCD-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma-1 receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 354.49, ALogP 3.15, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): COc1ccc(CN2CCN(CC=C(C)C)[C@@H](CCCO)C2)cc1
InChIKey: NSUAYGSBYUNMOL-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma-1 receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.49, ALogP 2.92, HBA 4, HBD 1, PSA 35.94, QED 0.74
Compound (SMILES): C=CCN1CCN(Cc2ccc(OC)cc2)C[C@@H]1CCCO
InChIKey: PFMJENXSXNODGG-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma-1 receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 304.43, ALogP 2.14, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): O=c1c2ccccc2[nH]c2c(Cn3ccnc3)cccc12
InChIKey: MEVTUOOQDMUAME-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of CYP11B1 (unknown origin) expressed in Chinese hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate preincubated for 60 mins followed by substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 275.31, ALogP 2.93, HBA 3, HBD 1, PSA 50.68, QED 0.57
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccccc3F)c2)CC1
InChIKey: VPYOLAUMEZMPRQ-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 607.75, ALogP 3.82, HBA 5, HBD 4, PSA 145.45, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccccc3F)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: VLQAUEKAYKACOP-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 551.69, ALogP 3.25, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(F)c3)c2)CC1
InChIKey: QKFPHEOMPPRNOV-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 607.75, ALogP 3.82, HBA 5, HBD 4, PSA 145.45, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3cccc(F)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: WIAPVBUUYPRJFG-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 551.69, ALogP 3.25, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)CC1
InChIKey: UZAPSPCUEVCDFJ-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 607.75, ALogP 3.82, HBA 5, HBD 4, PSA 145.45, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CEPPTJTVNUYLJU-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 551.69, ALogP 3.25, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1
InChIKey: BXXLERYKAMCOQH-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 658.65, ALogP 4.99, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: ZLCINVZAICQINL-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.59, ALogP 4.42, HBA 5, HBD 4, PSA 142.37, QED 0.2
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(Cl)c3Cl)c2)CC1
InChIKey: PBWYFIKBBSEVNZ-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 658.65, ALogP 4.99, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3cccc(Cl)c3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: UXPIHWCOQPNKRS-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 602.59, ALogP 4.42, HBA 5, HBD 4, PSA 142.37, QED 0.2
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)CC1
InChIKey: FRUYLCHPFRGXFX-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 658.65, ALogP 4.99, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: GJPPSRQGPWOXMV-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 602.59, ALogP 4.42, HBA 5, HBD 4, PSA 142.37, QED 0.2
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCCC(=O)NC)CC3)c2)c(Cl)c1
InChIKey: RGGVMMIMZJLILS-HKBQPEDESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 668.26, ALogP 4.73, HBA 6, HBD 4, PSA 154.68, QED 0.14
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)c(Cl)c1
InChIKey: NRLHRRLCQPZVFI-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 612.2, ALogP 4.17, HBA 6, HBD 4, PSA 151.6, QED 0.18
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1
InChIKey: XEYMSPYAMSNLLU-PMERELPUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 649.81, ALogP 3.7, HBA 7, HBD 4, PSA 163.91, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)c(OC)c1
InChIKey: YLFDUDAILBTVGN-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 593.75, ALogP 3.13, HBA 7, HBD 4, PSA 160.83, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(N)=O)CC2)c1
InChIKey: NQKMPCIOUAQJIR-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 586.72, ALogP 0.44, HBA 7, HBD 7, PSA 226.59, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(N)=O)CC2)c1
InChIKey: OKCWKUMPXRLIBU-NRFANRHFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 558.67, ALogP -0.19, HBA 7, HBD 7, PSA 226.59, QED 0.15
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: VEYZPZWWGJRHSB-DEOSSOPVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 600.75, ALogP 0.71, HBA 7, HBD 7, PSA 212.6, QED 0.13
Compound (SMILES): CNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: WTLRKSGLZPGDIB-QFIPXVFZSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 572.69, ALogP 0.07, HBA 7, HBD 7, PSA 212.6, QED 0.15
Compound (SMILES): CCNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: MKQBXZZBVTZVKV-VWLOTQADSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 614.77, ALogP 1.1, HBA 7, HBD 7, PSA 212.6, QED 0.12
Compound (SMILES): CCNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: HXJSCKUUXFBBMG-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 586.72, ALogP 0.46, HBA 7, HBD 7, PSA 212.6, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(=O)Nc3ccccc3)CC2)c1
InChIKey: PVMRDTCHTOMBCH-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 662.82, ALogP 2.6, HBA 7, HBD 7, PSA 212.6, QED 0.1
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)c1
InChIKey: BKEJUCCPDCRMPC-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 634.76, ALogP 1.96, HBA 7, HBD 7, PSA 212.6, QED 0.12
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(=O)NC3CCCCC3)CC2)c1
InChIKey: ZJAIGKFWWFYSIY-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 668.86, ALogP 2.41, HBA 7, HBD 7, PSA 212.6, QED 0.12
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1
InChIKey: VXUNFTCHIUPRIL-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 640.81, ALogP 1.77, HBA 7, HBD 7, PSA 212.6, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(=O)NCc3ccccc3)CC2)c1
InChIKey: MSPLGPWDOPYNDZ-PMERELPUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 676.84, ALogP 2.28, HBA 7, HBD 7, PSA 212.6, QED 0.09
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)NCc3ccccc3)CC2)c1
InChIKey: ZMUOBGJRMXXDMR-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 648.79, ALogP 1.64, HBA 7, HBD 7, PSA 212.6, QED 0.11
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1
InChIKey: HJGBKSHYCKEJGU-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 650.8, ALogP 3.1, HBA 7, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1
InChIKey: VBGVWKFAVGGQCH-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 659.64, ALogP 4.39, HBA 5, HBD 5, PSA 157.48, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC4CCCCC4)CC3)c2)c(OC)c1
InChIKey: CGFVMUUUSDIEAE-YTTGMZPUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 690.87, ALogP 4.17, HBA 7, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1
InChIKey: VXMYQVUXZGHVKU-HKBQPEDESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 699.7, ALogP 5.46, HBA 5, HBD 5, PSA 157.48, QED 0.14
Compound (SMILES): CCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1
InChIKey: KGFQZZJSFVPPQN-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.52, ALogP 3.55, HBA 7, HBD 2, PSA 105.92, QED 0.5
Compound (SMILES): CC(C)n1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1
InChIKey: UJTLHVRWGHIMKC-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 478.55, ALogP 4.11, HBA 7, HBD 2, PSA 105.92, QED 0.48
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2cc[nH]n2)c1
InChIKey: KIPZZZALTNYLEP-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 436.47, ALogP 3.06, HBA 6, HBD 3, PSA 116.78, QED 0.5
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: ZMEBXMIPQDKBGU-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 453.52, ALogP 3.79, HBA 7, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): Cc1nsc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1
InChIKey: KYQOLZXTIQNKMX-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.54, ALogP 3.5, HBA 8, HBD 2, PSA 113.88, QED 0.52
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)cn1
InChIKey: ZJWOGKQAEOAHBB-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.51, ALogP 3.44, HBA 7, HBD 2, PSA 113.88, QED 0.53
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: RBQHIPKVMQSBKS-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 464.52, ALogP 3.72, HBA 7, HBD 1, PSA 94.92, QED 0.52
Compound (SMILES): CC(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: OXNVCIZHPJWTGC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.5, ALogP 4.1, HBA 6, HBD 1, PSA 85.69, QED 0.61
Compound (SMILES): Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@H]3CCOC3)c2)n1
InChIKey: OWYQJIVXRJTZNY-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.51, ALogP 3.48, HBA 7, HBD 1, PSA 94.92, QED 0.58
Compound (SMILES): Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(OC3CCOCC3)c2)n1
InChIKey: SIMBWAZUNKXRKB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476.53, ALogP 3.87, HBA 7, HBD 1, PSA 94.92, QED 0.56
Compound (SMILES): Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(OC(CF)CF)c2)n1
InChIKey: VSHJLPNPMFZDHK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 470.48, ALogP 4, HBA 6, HBD 1, PSA 85.69, QED 0.51
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIKey: GJHOQDNGRQSKPW-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 476.53, ALogP 4.09, HBA 7, HBD 1, PSA 102.88, QED 0.5
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)nc2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIKey: LMXKBMHONVYAKI-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 477.52, ALogP 3.48, HBA 8, HBD 1, PSA 115.77, QED 0.5
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIKey: PKQCXOVYEPLBNO-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.52, ALogP 3.48, HBA 8, HBD 1, PSA 115.77, QED 0.5
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ncc(C(=O)N3CCC3)cc2Cl)cc(C(=O)Nc2cnc(C)cn2)c1
InChIKey: IFXKSPKFWVKNKT-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human pancreatic glucokinase by G-6-P dehydrogenase assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 511.97, ALogP 4.14, HBA 8, HBD 1, PSA 115.77, QED 0.46
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIKey: FJEJHJINOKKDCW-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 478.51, ALogP 2.88, HBA 9, HBD 1, PSA 128.66, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)CN(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ZYNJBNKLMWIGBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 9.14 nM (pChEMBL 8.039999961853027)
Descriptors: MW 556.63, ALogP 2.86, HBA 9, HBD 2, PSA 123.24, QED 0.42